KEGG   COMPOUND: C05122Help
Entry
C05122                      Compound                               

Name
Taurocholate;
Taurocholic acid;
Cholyltaurine
Formula
C26H45NO7S
Exact mass
515.2917
Mol weight
515.703
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map00430  Taurine and hypotaurine metabolism
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C05122  Taurocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05122  Taurocholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05122  Taurocholate
BRITE hierarchy
Other DBs
CAS: 81-24-3
PubChem: 7544
ChEBI: 28865
ChEMBL: CHEMBL2220197 CHEMBL224867
LIPIDMAPS: LMST05040001
PDB-CCD: TCH[PDBj]
3DMET: B04981
NIKKAJI: J8.603G
KCF data Show

ATOM        35
            1   C1y C    14.9886  -18.2170
            2   C1y C    16.0967  -17.5276
            3   C1y C    13.7484  -17.5398
            4   C1y C    14.9257  -19.5710
            5   C1z C    16.1028  -16.1674
            6   C1x C    18.4512  -17.5404
            7   C1z C    12.5834  -18.2229
            8   C1x C    13.8049  -16.1857
            9   C1x C    13.7545  -20.2357
            10  O1a O    16.0784  -20.2357
            11  C1y C    17.2800  -15.4904
            12  C1y C    14.9135  -15.4963
            13  C1a C    16.1286  -14.7519
            14  C1x C    18.4512  -16.1796
            15  C1y C    12.5834  -19.5648
            16  C1x C    11.4183  -17.5580
            17  C1a C    12.5773  -16.8993
            18  C1c C    17.2863  -13.6137
            19  O1a O    14.7932  -14.2052
            20  C1x C    11.4183  -20.2419
            21  C1x C    10.2716  -18.2229
            22  C1b C    18.4329  -12.9487
            23  C1a C    16.0709  -12.6685
            24  C1y C    10.2716  -19.5648
            25  C1b C    19.5796  -13.6197
            26  O1a O     9.1189  -20.2236
            27  C5a C    20.7324  -12.9610
            28  N1b N    21.8791  -13.6258
            29  O5a O    20.7391  -11.6312
            30  C1b C    23.0651  -12.9500
            31  C1b C    24.2626  -13.6413
            32  S4a S    25.6626  -13.6413
            33  O1d O    25.6626  -15.0413
            34  O1d O    25.6626  -12.2413
            35  O1d O    27.0626  -13.6413
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 2
            37   32  34 2
            38   32  35 1

» Japanese version

KEGG   COMPOUND: C01921Help
Entry
C01921                      Compound                               

Name
Glycocholate;
Glycocholic acid;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
Formula
C26H43NO6
Exact mass
465.309
Mol weight
465.6227
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C01921  Glycocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C01921  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
  ST05 Steroid conjugates
   ST0503 Glycine conjugates
    C01921  Glycocholate
BRITE hierarchy
Other DBs
CAS: 475-31-0
PubChem: 5027
ChEBI: 17687 29746
ChEMBL: CHEMBL411070
LIPIDMAPS: LMST05030001
KNApSAcK: C00030410
PDB-CCD: GCH[PDBj]
3DMET: B04823
NIKKAJI: J12.411G
KCF data Show

ATOM        33
            1   C1y C    24.4292  -21.9965
            2   C1y C    25.5474  -21.3240
            3   C1y C    23.2730  -21.3366
            4   C1y C    24.4292  -23.3097
            5   C1z C    25.5412  -20.0233
            6   C1x C    27.8850  -21.3366
            7   C1z C    22.1481  -21.9965
            8   C1x C    23.2604  -20.0359
            9   C1x C    23.2855  -23.9758
            10  O1a O    25.6103  -23.9883
            11  C1y C    26.6849  -19.3509
            12  C1y C    24.4102  -19.3635
            13  C1a C    25.4911  -18.6699
            14  C1x C    27.8285  -20.0046
            15  C1y C    22.1544  -23.3223
            16  C1x C    20.9982  -21.3554
            17  C1a C    22.1292  -20.3312
            18  C1c C    26.6785  -17.5611
            19  O1a O    24.3676  -18.2389
            20  C1x C    21.0108  -23.9883
            21  C1x C    19.8609  -22.0152
            22  C1b C    27.8600  -16.8699
            23  C1a C    25.4910  -16.6067
            24  C1y C    19.8671  -23.3349
            25  O1a O    18.6858  -24.0197
            26  C1b C    29.0724  -17.5700
            27  C5a C    30.2849  -16.8700
            28  N1b N    31.4973  -17.5700
            29  O5a O    30.2849  -15.4702
            30  C1b C    32.7124  -16.8700
            31  C6a C    33.9249  -17.5700
            32  O6a O    35.1560  -16.8590
            33  O6a O    33.9250  -18.9698
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   24  25 1 #Down
            25    8  12 1
            26    9  15 1
            27   11  14 1
            28   21  24 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2

» Japanese version

KEGG   COMPOUND: C05465Help
Entry
C05465                      Compound                               

Name
Taurochenodeoxycholate;
Taurochenodeoxycholic acid;
Chenodeoxycholoyltaurine
Formula
C26H45NO6S
Exact mass
499.2968
Mol weight
499.7036
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
map04979  Cholesterol metabolism
Enzyme
1.14.14.57      2.3.1.65        3.5.1.24        3.5.1.74
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05465  Taurochenodeoxycholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05465  Taurochenodeoxycholate
BRITE hierarchy
Other DBs
CAS: 516-35-8
PubChem: 7825
ChEBI: 16525 9407
ChEMBL: CHEMBL185878
LIPIDMAPS: LMST05040005
PDB-CCD: TUD[PDBj]
3DMET: B05042
NIKKAJI: J13.987D
KCF data Show

ATOM        34
            1   C1y C    22.0424  -20.8441
            2   C1y C    20.8523  -21.5266
            3   C1z C    22.0541  -19.4787
            4   C1x C    24.4057  -20.8732
            5   C1y C    19.6735  -20.8324
            6   C1y C    20.8523  -22.8981
            7   C1y C    23.2503  -18.8077
            8   C1x C    20.8754  -18.7845
            9   C1a C    22.0424  -18.1017
            10  C1x C    24.4230  -19.5078
            11  C1z C    18.4715  -21.5152
            12  C1x C    19.6852  -19.4614
            13  C1x C    19.6618  -23.5807
            14  O1a O    22.0367  -23.5866
            15  C1c C    23.2677  -17.4308
            16  C1y C    18.4655  -22.8921
            17  C1x C    17.2928  -20.8266
            18  C1a C    18.4599  -20.1382
            19  C1b C    24.4638  -16.7597
            20  C1a C    22.0775  -16.7306
            21  C1x C    17.2928  -23.5750
            22  C1x C    16.0909  -21.5152
            23  C1b C    25.6483  -17.4540
            24  C1y C    16.0909  -22.8921
            25  C5a C    26.8388  -16.7888
            26  O1a O    15.1106  -23.8609
            27  N1b N    28.0233  -17.4890
            28  O5a O    26.7862  -15.4177
            29  C1b C    29.2135  -16.8297
            30  C1b C    30.3980  -17.5240
            31  S4a S    31.7751  -17.5240
            32  O1d O    33.1463  -17.5240
            33  O1d O    31.7633  -16.1528
            34  O1d O    31.7633  -18.9011
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1

» Japanese version

KEGG   COMPOUND: C05466Help
Entry
C05466                      Compound                               

Name
Glycochenodeoxycholate;
Glycochenodeoxycholic acid;
Chenodeoxyglycocholate
Formula
C26H43NO5
Exact mass
449.3141
Mol weight
449.6233
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
map04979  Cholesterol metabolism
Enzyme
2.3.1.65        2.8.2.34        3.5.1.24
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05466  Glycochenodeoxycholic acid
BRITE hierarchy
Other DBs
CAS: 640-79-9
PubChem: 7826
ChEBI: 36274
ChEMBL: CHEMBL1552 CHEMBL3137838
PDB-CCD: CHO[PDBj]
3DMET: B05043
NIKKAJI: J22.601G
KCF data Show

ATOM        32
            1   C1y C    24.7449  -21.0875
            2   C1y C    23.4790  -21.7702
            3   C1z C    24.6925  -19.7224
            4   C1x C    27.0435  -21.0468
            5   C1y C    22.3006  -21.0701
            6   C1y C    23.4790  -23.1411
            7   C1y C    25.8826  -19.0457
            8   C1x C    23.5023  -19.0223
            9   C1a C    24.6809  -18.3456
            10  C1x C    27.0494  -19.7517
            11  C1z C    21.1047  -21.7585
            12  C1x C    22.3123  -19.6991
            13  C1x C    22.2890  -23.8178
            14  O1a O    24.6749  -23.8295
            15  C1c C    25.8942  -17.6748
            16  C1y C    21.0988  -23.1294
            17  C1x C    19.9204  -21.0642
            18  C1a C    21.0930  -20.3817
            19  C1b C    27.0902  -17.0038
            20  C1a C    24.7159  -16.9747
            21  C1x C    19.9204  -23.8178
            22  C1x C    18.7245  -21.7585
            23  C1b C    28.2861  -17.6805
            24  C1y C    18.7245  -23.1294
            25  C5a C    29.4704  -16.9981
            26  O1a O    17.5402  -23.8178
            27  N1b N    30.6605  -17.6805
            28  O5a O    29.4704  -15.6213
            29  C1b C    31.8447  -16.9981
            30  C6a C    33.0349  -17.6805
            31  O6a O    34.2192  -16.9921
            32  O6a O    33.0349  -19.0574
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1

» Japanese version

KEGG   COMPOUND: C11277Help
Entry
C11277                      Compound                               

Name
Adefovir;
PMEA;
9-(2-Phosphonylmethoxyethyl)adenine
Formula
C8H12N5O4P
Exact mass
273.0627
Mol weight
273.1857
Structure
Mol fileKCF fileDB search
Remark
Same as: D02768
Pathway
map04976  Bile secretion
Other DBs
CAS: 106941-25-7
PubChem: 13454
ChEBI: 2469
ChEMBL: CHEMBL484
PDB-CCD: 5HG[PDBj]
NIKKAJI: J291.907I
KCF data Show

ATOM        18
            1   C8y C    29.8619  -18.4473
            2   C8y C    29.8619  -16.9857
            3   N4y N    28.5395  -18.8650
            4   N5x N    31.1147  -19.0737
            5   N5x N    28.5395  -16.5681
            6   C8y C    31.1147  -16.3592
            7   C8x C    27.7043  -17.7513
            8   C8x C    32.2980  -18.4473
            9   N5x N    32.2980  -16.9857
            10  N1a N    31.1147  -14.9672
            11  C1b C    28.5395  -20.2601
            12  C1b C    27.3373  -20.9541
            13  O2a O    26.1225  -20.2526
            14  C1b C    24.8991  -20.9594
            15  P1b P    23.6792  -20.2560
            16  O1c O    22.4708  -19.5584
            17  O1c O    22.9852  -21.4580
            18  O1c O    24.3795  -19.0424
BOND        19
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 2

» Japanese version

KEGG   DRUG: Aminohippurate sodiumHelp
Entry
D01421                      Drug                                   

Name
Aminohippurate sodium (USP);
Sodium p-aminophippurate (JAN);
p-Aminohippurate sodium;
Paraaminohippurate (TN)
Formula
C9H9N2O3. Na
Exact mass
216.0511
Mol weight
216.1691
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Transporter substrate
 DG02859  SLC22A6 (OAT1) substrate
Remark
Therapeutic category: 7225
ATC code: V04CH30
Chemical structure group: DG01170
Product (DG01170): D01421<JP>
Efficacy
Diagnostic aid (renal function determination)
Metabolism
Transporter: SLC22A6 [HSA:9356]
Interaction
Drug interaction
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CH Tests for renal function
     V04CH30 Aminohippuric acid
      D01421  Aminohippurate sodium (USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 7  Agents not mainly for therapeutic purpose
  72  Intracorporeal diagnostic agents
   722  Various function testing reagents
    7225  Diagnostic reagents for renal function
     D01421  Aminohippurate sodium (USP); Sodium p-aminophippurate (JAN)
BRITE hierarchy
Other DBs
CAS: 94-16-6
PubChem: 7848484
ChEBI: 31204
ChEMBL: CHEMBL1200365
DrugBank: DB00345
LigandBox: D01421
NIKKAJI: J4.696E
KCF data Show

ATOM        15
            1   N1b N    26.1819  -17.3188
            2   C1b C    27.3847  -18.0080
            3   C6a C    28.5876  -17.3117
            4   O6a O    28.5806  -15.9189
            5   O6a O    29.7904  -18.0151 #-
            6   C5a C    24.8314  -18.0151
            7   C8x C    21.2228  -17.3188
            8   C8y C    21.2228  -15.9260
            9   C8x C    22.4318  -15.2296
            10  C8x C    23.6339  -15.9260
            11  C8y C    23.6339  -17.3188
            12  C8x C    22.4318  -18.0151
            13  O5a O    24.8244  -19.4080
            14  N1a N    20.0130  -15.2296
            15  Z   Na   31.7800  -17.9200 #+
BOND        14
            1     3   5 1
            2     2   3 1
            3     1   2 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12   7 1
            10   11   6 1
            11    1   6 1
            12    6  13 2
            13    3   4 2
            14    8  14 1

» Japanese version   » Back

KEGG   COMPOUND: C06880Help
Entry
C06880                      Compound                               

Name
Cefazolin
Formula
C14H14N8O4S3
Exact mass
454.03
Mol weight
454.5072
Structure
Mol fileKCF fileDB search
Remark
Same as: D02299
Pathway
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  beta-Lactams
   Cephems
    C06880  Cefazolin
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01D OTHER BETA-LACTAM ANTIBACTERIALS
    J01DB First-generation cephalosporins
     J01DB04 Cefazolin
      D02299  Cefazolin (USP)
Animal drugs in Japan [BR:br08331]
 97  Agents against pathogenic micro-organisms and parasites (except biological products and disinfectants)
  976  Antibiotic preparations
   9763  Antibiotic preparations for external use, pessaries and suppositories
    C06880  Cefazolin
BRITE hierarchy
Other DBs
CAS: 25953-19-9
PubChem: 9097
ChEBI: 474053
ChEMBL: CHEMBL1435
NIKKAJI: J17.146H
KCF data Show

ATOM        29
            1   C1y C    26.5889  -19.9650
            2   N1y N    26.5889  -21.3607
            3   C2y C    27.7978  -22.0584
            4   C2y C    29.0064  -21.3607
            5   C1x C    29.0064  -19.9650
            6   S2x S    27.7978  -19.2671
            7   C1y C    25.1931  -19.9650
            8   C5x C    25.1931  -21.3607
            9   N1b N    23.9845  -19.2671
            10  C5a C    22.7756  -19.9650
            11  O5a O    22.7756  -21.3607
            12  O5x O    23.9845  -22.0584
            13  C1b C    21.5669  -19.2671
            14  C1b C    30.2337  -22.0696
            15  C6a C    27.7978  -23.4540
            16  O6a O    26.5721  -24.1618
            17  O6a O    28.9894  -24.1423
            18  N4y N    20.3387  -19.9766
            19  S2a S    31.4474  -21.3691
            20  C8y C    32.6558  -22.0671
            21  N5x N    33.0918  -23.3916
            22  N5x N    34.4885  -23.3904
            23  C8y C    34.9189  -22.0617
            24  S2x S    33.7882  -21.2417
            25  C1a C    36.3146  -22.0303
            26  C8x C    19.1871  -19.1657
            27  N5x N    18.0554  -20.0106
            28  N5x N    18.5091  -21.3480
            29  N5x N    19.9213  -21.3299
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   18  29 1

» Japanese version

KEGG   COMPOUND: C06890Help
Entry
C06890                      Compound                               

Name
Ceftizoxime
Formula
C13H13N5O5S2
Exact mass
383.0358
Mol weight
383.4028
Structure
Mol fileKCF fileDB search
Remark
Same as: D07658
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01D OTHER BETA-LACTAM ANTIBACTERIALS
    J01DD Third-generation cephalosporins
     J01DD07 Ceftizoxime
      D07658  Ceftizoxime (INN)
Prodrugs [br08324.html]
 D07658
BRITE hierarchy
Other DBs
CAS: 68401-81-0
PubChem: 9107
ChEBI: 553473
ChEMBL: CHEMBL528
NIKKAJI: J37.178E
KCF data Show

ATOM        25
            1   C1y C    28.3762  -18.8054
            2   N1y N    28.3762  -20.1969
            3   C2y C    29.5815  -20.8926
            4   C2x C    30.7865  -20.1969
            5   C1x C    30.7865  -18.8054
            6   S2x S    29.5815  -18.1097
            7   C1y C    26.9846  -18.8054
            8   C5x C    26.9846  -20.1969
            9   N1b N    25.7798  -18.1097
            10  C5a C    24.5746  -18.8054
            11  O5a O    24.5746  -20.1969
            12  O5x O    25.7798  -20.8926
            13  C2c C    23.3694  -18.1097
            14  C8y C    22.1451  -18.8170
            15  C8x C    21.0127  -17.9852
            16  S2x S    19.8670  -18.8035
            17  C8y C    20.2912  -20.2160
            18  N5x N    21.6991  -20.1574
            19  N2b N    23.3693  -16.6968
            20  C6a C    29.5815  -22.3009
            21  O6a O    30.7972  -23.0028
            22  O6a O    28.3673  -23.0020
            23  N1a N    19.4862  -21.3463
            24  O2a O    24.5751  -16.0008
            25  C1a C    24.5751  -14.6008
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 1
            24   20  22 2
            25   17  23 1
            26   19  24 1
            27   24  25 1

» Japanese version

KEGG   COMPOUND: C00695Help
Entry
C00695                      Compound                               

Name
Cholic acid;
Cholate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Mol fileKCF fileDB search
Remark
Same as: D10699
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
1.1.1.159       1.1.1.176       2.8.3.25        3.1.2.27        
3.5.1.24        6.2.1.7
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C00695  Cholic acid
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C00695  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acid and derivatives
     A05AA03 Cholic acid
      D10699  Cholic acid (USAN) <US>
USP drug classification [BR:br08302]
 Genetic or Enzyme Disorder: Replacement, Modifiers, Treatment
  Short Bowel Syndrome Agents
   Cholic Acid
    D10699  Cholic acid (USAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Cholic acid
    C00695  Cholic acid
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D10699  Cholic acid (USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10699
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10699
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10699
BRITE hierarchy
Other DBs
CAS: 81-25-4
PubChem: 3963
ChEBI: 16359
ChEMBL: CHEMBL205596
LIPIDMAPS: LMST04010001
LipidBank: BBA0084
PDB-CCD: CHD[PDBj]
3DMET: B01314
NIKKAJI: J8.604E
KCF data Show

ATOM        29
            1   C1y C    25.7619  -22.4683
            2   C1y C    26.9363  -21.7947
            3   C1y C    24.5932  -21.7888
            4   C1y C    25.7446  -23.8270
            5   C1z C    26.9537  -20.4647
            6   C1x C    29.2452  -21.7535
            7   C1z C    23.4070  -22.4510
            8   C1x C    24.5403  -20.4359
            9   C1x C    24.5757  -24.5007
            10  O1a O    26.9192  -24.6731
            11  C1y C    28.1167  -19.8141
            12  C1y C    25.7791  -19.7451
            13  C1a C    26.9006  -19.1174
            14  C1x C    29.2566  -20.4936
            15  C1y C    23.4013  -23.7925
            16  C1x C    22.2497  -21.7773
            17  C1a C    23.4301  -21.0923
            18  C1c C    28.1340  -17.8434
            19  O1a O    25.7848  -18.3947
            20  C1x C    22.2267  -24.4718
            21  C1x C    21.0637  -22.4396
            22  C1b C    29.3084  -17.1812
            23  C1a C    26.9006  -16.9461
            24  C1y C    21.0464  -23.8099
            25  C1b C    30.4715  -17.8722
            26  O1a O    20.1249  -24.6731
            27  C6a C    31.6519  -17.2158
            28  O6a O    32.8092  -17.9066
            29  O6a O    31.6637  -16.0008
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1

» Japanese version

KEGG   COMPOUND: C00575Help
Entry
C00575                      Compound                               

Name
3',5'-Cyclic AMP;
Cyclic adenylic acid;
Cyclic AMP;
Adenosine 3',5'-phosphate;
Adenosine 3',5'-cyclic phosphate;
cAMP
Formula
C10H12N5O6P
Exact mass
329.0525
Mol weight
329.2059
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00230  Purine metabolism
map01100  Metabolic pathways
map01522  Endocrine resistance
map02025  Biofilm formation - Pseudomonas aeruginosa
map02026  Biofilm formation - Escherichia coli
map04010  MAPK signaling pathway
map04014  Ras signaling pathway
map04015  Rap1 signaling pathway
map04020  Calcium signaling pathway
map04022  cGMP-PKG signaling pathway
map04024  cAMP signaling pathway
map04062  Chemokine signaling pathway
map04072  Phospholipase D signaling pathway
map04111  Cell cycle - yeast
map04113  Meiosis - yeast
map04114  Oocyte meiosis
map04211  Longevity regulating pathway
map04213  Longevity regulating pathway - multiple species
map04261  Adrenergic signaling in cardiomyocytes
map04270  Vascular smooth muscle contraction
map04340  Hedgehog signaling pathway
map04361  Axon regeneration
map04371  Apelin signaling pathway
map04540  Gap junction
map04611  Platelet activation
map04670  Leukocyte transendothelial migration
map04710  Circadian rhythm
map04713  Circadian entrainment
map04714  Thermogenesis
map04720  Long-term potentiation
map04723  Retrograde endocannabinoid signaling
map04724  Glutamatergic synapse
map04725  Cholinergic synapse
map04726  Serotonergic synapse
map04727  GABAergic synapse
map04728  Dopaminergic synapse
map04740  Olfactory transduction
map04742  Taste transduction
map04750  Inflammatory mediator regulation of TRP channels
map04910  Insulin signaling pathway
map04911  Insulin secretion
map04912  GnRH signaling pathway
map04913  Ovarian steroidogenesis
map04914  Progesterone-mediated oocyte maturation
map04915  Estrogen signaling pathway
map04916  Melanogenesis
map04918  Thyroid hormone synthesis
map04919  Thyroid hormone signaling pathway
map04921  Oxytocin signaling pathway
map04922  Glucagon signaling pathway
map04923  Regulation of lipolysis in adipocytes
map04924  Renin secretion
map04925  Aldosterone synthesis and secretion
map04926  Relaxin signaling pathway
map04927  Cortisol synthesis and secretion
map04928  Parathyroid hormone synthesis, secretion and action
map04934  Cushing syndrome
map04960  Aldosterone-regulated sodium reabsorption
map04961  Endocrine and other factor-regulated calcium reabsorption
map04962  Vasopressin-regulated water reabsorption
map04970  Salivary secretion
map04971  Gastric acid secretion
map04972  Pancreatic secretion
map04976  Bile secretion
map05012  Parkinson disease
map05020  Prion diseases
map05030  Cocaine addiction
map05031  Amphetamine addiction
map05032  Morphine addiction
map05034  Alcoholism
map05110  Vibrio cholerae infection
map05111  Biofilm formation - Vibrio cholerae
map05133  Pertussis
map05142  Chagas disease (American trypanosomiasis)
map05146  Amoebiasis
map05165  Human papillomavirus infection
map05166  Human T-cell leukemia virus 1 infection
map05200  Pathways in cancer
map05414  Dilated cardiomyopathy (DCM)
Enzyme
3.1.4.17        3.1.4.53        3.5.4.46        4.6.1.1
Brite
Compounds with biological roles [BR:br08001]
 Nucleic acids
  Cyclic nucleotides
   3',5'-Cyclic nuclcleotides
    C00575  3',5'-Cyclic AMP
BRITE hierarchy
Other DBs
CAS: 60-92-4
PubChem: 3854
ChEBI: 17489
ChEMBL: CHEMBL316966
KNApSAcK: C00001497
PDB-CCD: CMP[PDBj]
3DMET: B01289
NIKKAJI: J4.811I
KCF data Show

ATOM        22
            1   N4y N    26.7319  -14.6961
            2   C1y C    25.4512  -15.1095
            3   C8y C    27.7973  -15.4296
            4   C8x C    27.2093  -13.3048
            5   C1y C    25.0262  -16.3553
            6   O2x O    24.3160  -14.2595
            7   C8y C    29.0255  -14.5273
            8   N5x N    27.9312  -16.8444
            9   N5x N    28.6531  -13.3107
            10  C1y C    23.6464  -16.3553
            11  O1a O    25.6782  -17.4905
            12  C1y C    23.2215  -15.0513
            13  C8y C    30.2715  -15.0746
            14  C8x C    29.2469  -17.4322
            15  O2x O    22.6627  -17.3333
            16  C1x C    21.8942  -14.6147
            17  N5x N    30.4344  -16.5532
            18  N1a N    31.3717  -14.2538
            19  P1b P    21.1490  -16.9084
            20  O2x O    20.8579  -15.5461
            21  O1c O    21.1373  -18.3056
            22  O1c O    19.9323  -16.2098
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  12 1
            24   14  17 1
            25   19  20 1

» Japanese version

KEGG   COMPOUND: C00942Help
Entry
C00942                      Compound                               

Name
3',5'-Cyclic GMP;
Guanosine 3',5'-cyclic monophosphate;
Guanosine 3',5'-cyclic phosphate;
Cyclic GMP;
cGMP
Formula
C10H12N5O7P
Exact mass
345.0474
Mol weight
345.2053
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00230  Purine metabolism
map01100  Metabolic pathways
map04022  cGMP-PKG signaling pathway
map04270  Vascular smooth muscle contraction
map04540  Gap junction
map04611  Platelet activation
map04713  Circadian entrainment
map04714  Thermogenesis
map04730  Long-term depression
map04740  Olfactory transduction
map04744  Phototransduction
map04921  Oxytocin signaling pathway
map04923  Regulation of lipolysis in adipocytes
map04924  Renin secretion
map04925  Aldosterone synthesis and secretion
map04970  Salivary secretion
map04976  Bile secretion
Enzyme
3.1.4.17        3.1.4.35        4.6.1.1         4.6.1.2
Brite
Compounds with biological roles [BR:br08001]
 Nucleic acids
  Cyclic nucleotides
   3',5'-Cyclic nuclcleotides
    C00942  3',5'-Cyclic GMP
BRITE hierarchy
Other DBs
CAS: 7665-99-8
PubChem: 4194
ChEBI: 16356
ChEMBL: CHEMBL395336
KNApSAcK: C00019673
PDB-CCD: 35G[PDBj] PCG[PDBj]
3DMET: B01354
NIKKAJI: J8.958C
KCF data Show

ATOM        23
            1   C8y C    27.8412  -15.1391
            2   N4y N    26.7833  -14.4067
            3   C8y C    29.0676  -14.2382
            4   N5x N    27.9748  -16.5514
            5   C1y C    25.4987  -14.8193
            6   C8x C    27.2541  -13.0174
            7   N5x N    28.6956  -13.0233
            8   C8y C    30.3173  -14.7904
            9   C8y C    29.2943  -17.1385
            10  C1y C    25.0745  -16.0631
            11  O2x O    24.3712  -13.9765
            12  N4x N    30.4742  -16.2666
            13  O5x O    31.4157  -13.9707
            14  N1a N    29.4512  -18.6031
            15  C1y C    23.7027  -16.0631
            16  O1a O    25.7254  -17.1967
            17  C1y C    23.2728  -14.7612
            18  O2x O    22.7147  -17.0455
            19  C1x C    21.9476  -14.3312
            20  P1b P    21.2035  -16.6212
            21  O2x O    20.9130  -15.2611
            22  O1c O    21.1919  -18.0103
            23  O1c O    19.9016  -16.1329
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   15  18 1 #Down
            18   17  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 2
            24    9  12 1
            25   15  17 1
            26   20  21 1

» Japanese version

KEGG   COMPOUND: C04555Help
Entry
C04555                      Compound                               

Name
Dehydroepiandrosterone sulfate;
3beta-Hydroxyandrost-5-en-17-one 3-sulfate;
DHEA sulfate
Formula
C19H28O5S
Exact mass
368.1657
Mol weight
368.4876
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
2.8.2.2         3.1.6.2
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Androgens
    C04555  Dehydroepiandrosterone sulfate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0202 C19 steroids (androgens) and derivatives
    C04555  3beta-Hydroxyandrost-5-en-17-one 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C04555  3beta-Hydroxyandrost-5-en-17-one 3-sulfate
BRITE hierarchy
Other DBs
CAS: 651-48-9
PubChem: 7160
ChEBI: 16814
ChEMBL: CHEMBL259898
LIPIDMAPS: LMST05020001 LMST05020010
3DMET: B01756
NIKKAJI: J412.303D
KCF data Show

ATOM        25
            1   C1y C    30.1904  -16.6119
            2   C1y C    31.3729  -17.2893
            3   C1z C    29.0944  -17.3016
            4   C1x C    30.1390  -15.2448
            5   C1y C    32.5614  -16.5996
            6   C1x C    31.3792  -18.6627
            7   C2y C    29.0944  -18.6380
            8   C1x C    27.8380  -16.6305
            9   C1a C    28.9281  -15.7991
            10  C1x C    31.3668  -14.5490
            11  C1z C    32.5614  -15.2264
            12  C1x C    34.9324  -16.6058
            13  C2x C    30.1967  -19.3340
            14  C1x C    27.8380  -19.3401
            15  C1x C    26.6802  -17.3016
            16  C5x C    33.7562  -14.5427
            17  C1a C    32.5184  -13.6560
            18  C1x C    34.9387  -15.2325
            19  C1y C    26.6802  -18.6566
            20  O5x O    33.7562  -13.2002
            21  O2a O    25.5163  -19.3217
            22  S4a S    24.1738  -19.3155
            23  O1d O    24.1738  -17.9790
            24  O1d O    22.8313  -19.3155
            25  O1d O    24.1676  -20.6581
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   19  21 1 #Up
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   22  25 2
            25    7  13 2
            26   10  11 1
            27   15  19 1
            28   16  18 1

» Japanese version

KEGG   COMPOUND: C05503Help
Entry
C05503                      Compound                               

Name
Estradiol-17beta 3-glucuronide;
17beta-Estradiol 3-(beta-D-glucuronide)
Formula
C24H32O8
Exact mass
448.2097
Mol weight
448.5061
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
  ST05 Steroid conjugates
   ST0501 Glucuronides
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
BRITE hierarchy
Other DBs
PubChem: 7856
ChEBI: 36489
ChEMBL: CHEMBL2074591
LIPIDMAPS: LMST05010007
3DMET: B01867
NIKKAJI: J506.208J
KCF data Show

ATOM        32
            1   C1y C    32.9217  -16.0523
            2   C1y C    31.7129  -15.3339
            3   C1y C    34.1423  -15.3515
            4   C1x C    32.9217  -17.4539
            5   C8y C    30.4924  -16.0406
            6   C1x C    31.7246  -13.9383
            7   C1z C    34.1480  -13.9557
            8   C1x C    36.5540  -15.3166
            9   C1x C    31.7012  -18.1487
            10  C8y C    30.4866  -17.4422
            11  C8x C    29.2719  -15.3339
            12  C1x C    32.9509  -13.2434
            13  C1y C    35.3685  -13.2668
            14  C1a C    34.1423  -12.5543
            15  C1x C    36.5716  -13.9908
            16  C8x C    29.2719  -18.1430
            17  C8x C    28.0630  -16.0406
            18  O1a O    35.3628  -11.8593
            19  C8y C    28.0573  -17.4422
            20  O2a O    26.8310  -18.1430
            21  C1y C    25.7621  -18.8321
            22  O2x O    24.5359  -18.2012
            23  C1y C    25.7331  -20.1635
            24  C1y C    23.4846  -18.8962
            25  C1y C    24.6118  -20.8467
            26  O1a O    26.8718  -20.7883
            27  C1y C    23.4439  -20.2219
            28  C6a C    22.2642  -18.2713
            29  O1a O    24.6468  -22.1548
            30  O1a O    22.3284  -20.9051
            31  O6a O    22.2875  -16.9633
            32  O6a O    21.1429  -18.9604
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Up
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1

» Japanese version

KEGG   COMPOUND: C00504Help
Entry
C00504                      Compound                               

Name
Folate;
Pteroylglutamic acid;
Folic acid
Formula
C19H19N7O6
Exact mass
441.1397
Mol weight
441.3975
Structure
Mol fileKCF fileDB search
Remark
Same as: D00070
Reaction
Pathway
map00670  One carbon pool by folate
map00790  Folate biosynthesis
map01061  Biosynthesis of phenylpropanoids
map01100  Metabolic pathways
map01523  Antifolate resistance
map04976  Bile secretion
map04977  Vitamin digestion and absorption
Enzyme
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Water-soluble vitamins
    C00504  Folic acid (Vitamin B9)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B03 ANTIANEMIC PREPARATIONS
   B03B VITAMIN B12 AND FOLIC ACID
    B03BB Folic acid and derivatives
     B03BB01 Folic acid
      D00070  Folic acid (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Electrolytes/Minerals/Metals/Vitamins
  Vitamins
   Folic Acid
    D00070  Folic acid (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  31  Vitamins
   313  Vitamin B preparations
    3135  Folic acids
     D00070  Folic acid (JP17/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for circulatory system and blood
  24 Anemia drugs
   D00070  Folic acid (JP17/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Folic acid
    D00070  Folic acid (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00070  Folic acid
  D00070  Folic acid tablets
  D00070  Folic acid injection
BRITE hierarchy
Other DBs
CAS: 59-30-3
PubChem: 3787
ChEBI: 27470
ChEMBL: CHEMBL1622
KNApSAcK: C00001539
PDB-CCD: FOL[PDBj]
3DMET: B01273
NIKKAJI: J1.392G
KCF data Show

ATOM        32
            1   C8y C    15.5904  -18.4449
            2   C8y C    15.5904  -17.0418
            3   N5x N    16.8180  -19.1464
            4   N5x N    14.3803  -19.1522
            5   N5x N    16.8123  -16.3228
            6   C8y C    14.3803  -16.3461
            7   C8x C    18.0458  -18.4507
            8   C8y C    13.1702  -18.4449
            9   C8y C    18.0341  -17.0301
            10  N4x N    13.1702  -17.0418
            11  O5x O    14.3745  -14.9549
            12  N1a N    11.9659  -19.1347
            13  C1b C    19.2325  -16.3286
            14  N1b N    20.4427  -17.0242
            15  C8y C    21.6528  -16.3228
            16  C8x C    22.8570  -17.0184
            17  C8x C    21.6411  -14.9198
            18  C8x C    24.0672  -16.3111
            19  C8x C    22.8453  -14.2182
            20  C8y C    24.0614  -14.9138
            21  C5a C    25.2715  -14.2123
            22  N1b N    26.4817  -14.9081
            23  O5a O    25.2656  -12.8152
            24  C1c C    27.6916  -14.2065
            25  C1b C    28.9077  -14.9021
            26  C6a C    27.6916  -12.8092
            27  C1b C    30.1179  -14.2006
            28  O6a O    28.8960  -12.1077
            29  O6a O    26.4757  -12.1136
            30  C6a C    31.3280  -14.8964
            31  O6a O    32.5381  -14.1948
            32  O6a O    31.3338  -16.2935
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1

» Japanese version

KEGG   DRUG: FurosemideHelp
Entry
D00331                      Drug                                   

Name
Furosemide (JP17/USP/INN);
Frusemide;
Lasix (TN)
Product
FUROSEMIDE (A-S Medication Solutions), FUROSEMIDE (A-S Medication Solutions), FUROSEMIDE (A-S Medication Solutions), FUROSEMIDE (A-S Medication Solutions), FUROSEMIDE (A-S Medication Solutions), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Bryant Ranch Prepack), FUROSEMIDE (Bryant Ranch Prepack), FUROSEMIDE (Cardinal Health), FUROSEMIDE (Cardinal Health), FUROSEMIDE (Cardinal Health), FUROSEMIDE (Cardinal Health), FUROSEMIDE (Contract Pharmacy Services-PA), FUROSEMIDE (Contract Pharmacy Services-PA), FUROSEMIDE (Denton Pharma), FUROSEMIDE (Fresenius Kabi USA), FUROSEMIDE (Fresenius Kabi USA), FUROSEMIDE (General Injectables & Vaccines), FUROSEMIDE (Golden State Medical Supply), FUROSEMIDE (HF Acquisition Co LLC), FUROSEMIDE (HF Acquisition Co LLC), FUROSEMIDE (HF Acquisition Co LLC), FUROSEMIDE (Hospira), FUROSEMIDE (Hospira), FUROSEMIDE (Lake Erie Medical DBA Quality Care Products LLC), FUROSEMIDE (Mylan Institutional), FUROSEMIDE (Mylan Pharmaceuticals), FUROSEMIDE (NCS HealthCare of KY), FUROSEMIDE (NCS HealthCare of KY), FUROSEMIDE (NCS HealthCare of KY), FUROSEMIDE (NCS HealthCare of KY), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (PD-Rx Pharmaceuticals), FUROSEMIDE (Preferred Pharmaceuticals), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), LASIX (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (RedPharm Drug), FUROSEMIDE (Safecor Health), FUROSEMIDE (Sandoz), FUROSEMIDE (State of Florida DOH Central Pharmacy), LASIX (Validus Pharmaceuticals LLC), FUROSEMIDE (West-Ward Pharmaceuticals Corp.)
  Generic
FUROSEMIDE (A-S Medication Solutions), FUROSEMIDE (A-S Medication Solutions), FUROSEMIDE (Aidarex Pharmaceuticals LLC), FUROSEMIDE (Aidarex Pharmaceuticals LLC), FUROSEMIDE (Amneal Biosciences), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Aphena Pharma Solutions - Tennessee), FUROSEMIDE (Apotheca), FUROSEMIDE (Apotheca), FUROSEMIDE (Atlantic Biologicals Corps), FUROSEMIDE (Atlantic Biologicals Corps), FUROSEMIDE (AuroMedics Pharma LLC), FUROSEMIDE (Baxter Healthcare Corporation), FUROSEMIDE (Blenheim Pharmacal), FUROSEMIDE (Bryant Ranch Prepack), FUROSEMIDE (Bryant Ranch Prepack), FUROSEMIDE (Bryant Ranch Prepack), FUROSEMIDE (Bryant Ranch Prepack), FUROSEMIDE (Cardinal Health), FUROSEMIDE (Cardinal Health), FUROSEMIDE (Cardinal Health), FUROSEMIDE (Clinical Solutions Wholesale), FUROSEMIDE (Contract Pharmacy Services-PA), FUROSEMIDE (Contract Pharmacy Services-PA), FUROSEMIDE (DIRECT RX), FUROSEMIDE (DIRECT RX), FUROSEMIDE (DOH CENTRAL PHARMACY), FUROSEMIDE (Denton Pharma), FUROSEMIDE (Excellium Pharmaceutical), FUROSEMIDE (General Injectables & Vaccines), FUROSEMIDE (General Injectables & Vaccines), FUROSEMIDE (General Injectables and Vaccines), FUROSEMIDE (General Injectables and Vaccines), FUROSEMIDE (Heritage Pharmaceuticals), FUROSEMIDE (Heritage Pharmaceuticals), DIASCREEN 12-PANEL MEDICATED COLLECTION SYSTEM (IT3 Medical LLC), FUROSEMIDE (IT3 Medical LLC), FUROSEMIDE (IT3 Medical LLC), TOXYCOLOGY MEDICATED COLLECTION SYSTEM (IT3 Medical LLC), FUROSEMIDE (Lake Erie Medical DBA Quality Care Products LLC), FUROSEMIDE (Lake Erie Medical DBA Quality Care Products LLC), FUROSEMIDE (Lake Erie Medical DBA Quality Care Products LLC), FUROSEMIDE (Leading Pharma), FUROSEMIDE (Mas Management Group), FUROSEMIDE (McKesson Corporation dba SKY Packaging), FUROSEMIDE (MedVantx), FUROSEMIDE (MedVantx), FUROSEMIDE (Medical Purchasing Solutions), FUROSEMIDE (Medical Purchasing Solutions), FUROSEMIDE (Morton Grove Pharmaceuticals), FUROSEMIDE (New Horizon Rx Group), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (NuCare Pharmaceuticals), FUROSEMIDE (PD-Rx Pharmaceuticals), FUROSEMIDE (PD-Rx Pharmaceuticals), FUROSEMIDE (PD-Rx Pharmaceuticals), FUROSEMIDE (PD-Rx Pharmaceuticals), FUROSEMIDE (PD-Rx Pharmaceuticals), FUROSEMIDE (Precision Dose), FUROSEMIDE (Precision Dose), FUROSEMIDE (Preferred Pharmaceuticals), LASIX (Preferred Pharmaceuticals), FUROSEMIDE (Preferred Pharmaceuticals), FUROSEMIDE (Preferred Pharmaceuticals), FUROSEMIDE (Preferred Pharmaceuticals), FUROSEMIDE (Preferred Pharmaceuticals), FUROSEMIDE (Preferred Pharmaceuticals), FUROSEMIDE (Preferred Pharmaceuticals), FUROSEMIDE (Proficient Rx LP), FUROSEMIDE (Proficient Rx LP), FUROSEMIDE (Proficient Rx LP), FUROSEMIDE (Proficient Rx LP), FUROSEMIDE (QPharma), FUROSEMIDE (QPharma), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (REMEDYREPACK), FUROSEMIDE (RPK Pharmaceuticals), FUROSEMIDE (Ranbaxy Pharmaceuticals), FUROSEMIDE (ReadyMeds), FUROSEMIDE (Rebel Distirbutors Corp), FUROSEMIDE (Rebel Distributors Corp), FUROSEMIDE (RedPharm Drug), FUROSEMIDE (RedPharm Drug), FUROSEMIDE (RedPharm Drug), FUROSEMIDE (RedPharm Drug), FUROSEMIDE (Solco Healthcare LLC), FUROSEMIDE (St Mary's Medical Park Pharmacy), FUROSEMIDE (St Marys Medical Park Pharmacy), FUROSEMIDE (St. Mary's Medical Park Pharmacy), FUROSEMIDE (St. Mary's Medical Park Pharmacy), FUROSEMIDE (State of Florida DOH Central Pharmacy), FUROSEMIDE (State of Florida DOH Central Pharmacy), FUROSEMIDE (State of Florida DOH Central Pharmacy), FUROSEMIDE (TYA Pharmaceuticals), FUROSEMIDE (Wockhardt USA LLC.)
Formula
C12H11ClN2O5S
Exact mass
330.0077
Mol weight
330.7441
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01690  Sulfonamide diuretic
  DG01747  Furosemide type diuretic
 DG01748  Loop diuretic
  DG01747  Furosemide type diuretic
Transporter substrate
 DG02920  ABCC4 substrate
 DG02859  SLC22A6 (OAT1) substrate
 DG02860  SLC22A8 (OAT3) substrate
Remark
Same as: C07017
Therapeutic category: 2139 2149
ATC code: C03CA01
Chemical structure group: DG00272
Product (DG00272): D00331<JP/US>
Efficacy
Diuretic, Na-K-Cl cotransporter inhibitor
  Disease
Hypertension [DS:H01633]
Comment
Loop diuretic
Sulfonamide derivative
Target
SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
Metabolism
Transporter: SLC22A6 [HSA:9356], SLC22A8 [HSA:9376], ABCC4 [HSA:10257]
Interaction
Drug interaction
Structure map
map07017  Sulfonamide derivatives - diuretics
map07055  Sulfonamide derivatives - overview
map07233  Ion transporter inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C03 DIURETICS
   C03C HIGH-CEILING DIURETICS
    C03CA Sulfonamides, plain
     C03CA01 Furosemide
      D00331  Furosemide (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Diuretics, Loop
   Furosemide
    D00331  Furosemide (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   213  Diuretics
    2139  Others
     D00331  Furosemide (JP17/USP/INN)
   214  Antihypertensives
    2149  Others
     D00331  Furosemide (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC12
    SLC12A1 (NKCC2)
     D00331  Furosemide (JP17/USP/INN) <JP/US>
    SLC12A2 (NKCC1)
     D00331  Furosemide (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00331  Furosemide
  D00331  Furosemide tablets
  D00331  Furosemide injection
BRITE hierarchy
Other DBs
CAS: 54-31-9
PubChem: 7847397
ChEBI: 47426
ChEMBL: CHEMBL35
DrugBank: DB00695
PDB-CCD: FUN[PDBj]
LigandBox: D00331
NIKKAJI: J1.913E
KCF data Show

ATOM        21
            1   C8y C    33.0198  -14.5445
            2   C8y C    31.8035  -15.2369
            3   C8x C    34.2301  -15.2545
            4   C6a C    33.0314  -13.1420
            5   C8x C    31.7978  -16.6395
            6   N1b N    30.5932  -14.5270
            7   C8y C    34.2185  -16.6511
            8   O6a O    31.8211  -12.4379
            9   O6a O    34.2477  -12.4553
            10  C8y C    33.0024  -17.3436
            11  C1b C    29.3827  -15.2253
            12  S4a S    35.4290  -17.3552
            13  X   Cl   32.9965  -18.7402
            14  C8y C    28.1781  -14.5153
            15  N1a N    36.6336  -18.0652
            16  O3c O    34.7364  -18.5772
            17  O3c O    36.1506  -16.1623
            18  O2x O    28.1781  -13.1153
            19  C8x C    26.8466  -12.6826
            20  C8x C    26.0237  -13.8153
            21  C8x C    26.8466  -14.9479
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   12  17 2
            17    7  10 1
            18   14  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   14  21 2

» Japanese version   » Back

KEGG   DRUG: HydrochlorothiazideHelp
Entry
D00340                      Drug                                   

Name
Hydrochlorothiazide (JP17/USP/INN);
Esidrix (TN);
Microzide (TN)
Product
  Generic
HYDROCHLOROTHIAZIDE (A-S Medication Solutions), HYDROCHLOROTHIAZIDE (A-S Medication Solutions), HYDROCHLOROTHIAZIDE (A-S Medication Solutions), HYDROCHLOROTHIAZIDE (A-S Medication Solutions), HYDROCHLOROTHIAZIDE (A-S Medication Solutions), HYDROCHLOROTHIAZIDE (A-S Medication Solutions), HYDROCHLOROTHIAZIDE (A-S Medication Solutions), HYDROCHLOROTHIAZIDE (Accord Healthcare), HYDROCHLOROTHIAZIDE (Actavis Pharma), HYDROCHLOROTHIAZIDE (Actavis Pharma), HYDROCHLOROTHIAZIDE (Aidarex Pharmaceuticals LLC), HYDROCHLOROTHIAZIDE (Aidarex Pharmaceuticals LLC), HYDROCHLOROTHIAZIDE (Aidarex Pharmaceuticals LLC), HYDROCHLOROTHIAZIDE (Aidarex Pharmaceuticals LLC), HYDROCHLOROTHIAZIDE (Alembic Pharmaceuticals), HYDROCHLOROTHIAZIDE (Alembic Pharmaceuticals Limited), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Aphena Pharma Solutions - Tennessee), HYDROCHLOROTHIAZIDE (Apotheca), HYDROCHLOROTHIAZIDE (Aurobindo Pharma Limited), HYDROCHLOROTHIAZIDE (Aurobindo Pharma Limited), HYDROCHLOROTHIAZIDE (AvKARE), HYDROCHLOROTHIAZIDE (Avera McKennan Hospital), HYDROCHLOROTHIAZIDE (Blenheim Pharmacal), HYDROCHLOROTHIAZIDE (Blenheim Pharmacal), HYDROCHLOROTHIAZIDE (Blenheim Pharmacal), HYDROCHLOROTHIAZIDE (Blenheim Pharmacal), HYDROCHLOROTHIAZIDE (Blenheim Pharmacal), HYDROCHLOROTHIAZIDE (Blenheim Pharmacal), HYDROCHLOROTHIAZIDE (Blenheim Pharmacal), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Bryant Ranch Prepack), HYDROCHLOROTHIAZIDE (Cardinal Health), HYDROCHLOROTHIAZIDE (Cardinal Health), HYDROCHLOROTHIAZIDE (Carilion Materials Management), HYDROCHLOROTHIAZIDE (Central Texas Community Health Centers), HYDROCHLOROTHIAZIDE (Central Texas Community Health Centers), HYDROCHLOROTHIAZIDE (Citron Pharma LLC), HYDROCHLOROTHIAZIDE (Clinical Solutions Wholesale), HYDROCHLOROTHIAZIDE (Contract Pharmacy Services-PA), HYDROCHLOROTHIAZIDE (Contract Pharmacy Services-PA), HYDROCHLOROTHIAZIDE (Contract Pharmacy Services-PA), HYDROCHLOROTHIAZIDE (Contract Pharmacy Services-PA), HYDROCHLOROTHIAZIDE (Contract Pharmacy Services-PA), HYDROCHLOROTHIAZIDE (DIRECT RX), HYDROCHLOROTHIAZIDE (DIRECT RX), HYDROCHLOROTHIAZIDE (DOH CENTRAL PHARMACY), HYDROCHLOROTHIAZIDE (Denton Pharma), HYDROCHLOROTHIAZIDE (Denton Pharma), HYDROCHLOROTHIAZIDE (Denton Pharma), HYDROCHLOROTHIAZIDE (Denton Pharma), HYDROCHLOROTHIAZIDE (Direct RX), HYDROCHLOROTHIAZIDE (Direct_Rx), HYDROCHLOROTHIAZIDE (Direct_Rx), HYDROCHLOROTHIAZIDE (Dispensing Solutions), HYDROCHLOROTHIAZIDE (Excellium Pharmaceutical), HYDROCHLOROTHIAZIDE (Exelan Pharmaceuticals), HYDROCHLOROTHIAZIDE (Golden State Medical Supply), HYDROCHLOROTHIAZIDE (Golden State Medical Supply), HYDROCHLOROTHIAZIDE (Golden State Medical Supply), HYDROCHLOROTHIAZIDE (Golden State Medical Supply), HYDROCHLOROTHIAZIDE (H.J. Harkins Company), HYDROCHLOROTHIAZIDE (Heritage Pharmaceuticals), HYDROCHLOROTHIAZIDE (Heritage Pharmaceuticals), HYDROCHLOROTHIAZIDE (Heritage Pharmaceuticals), HYDROCHLOROTHIAZIDE (Heritage Pharmaceuticals), HYDROCHLOROTHIAZIDE (Heritage Pharmaceuticals), HYDROCHLOROTHIAZIDE (JUBILANT CADISTA PHARMACEUTICALS), HYDROCHLOROTHIAZIDE (KAISER FOUNDATION HOSPITALS), HYDROCHLOROTHIAZIDE (Lake Erie Medical DBA Quality Care Products LLC), HYDROCHLOROTHIAZIDE (Lake Erie Medical DBA Quality Care Products LLC), HYDROCHLOROTHIAZIDE (Lake Erie Medical DBA Quality Care Products LLC), HYDROCHLOROTHIAZIDE (Lake Erie Medical DBA Quality Care Products LLC), HYDROCHLOROTHIAZIDE (Lake Erie Medical DBA Quality Care Products LLC), HYDROCHLOROTHIAZIDE (Lannett Company), HYDROCHLOROTHIAZIDE (Lannett Company), HYDROCHLOROTHIAZIDE (Leading Pharma), HYDROCHLOROTHIAZIDE (Legacy Pharmaceutical Packaging), HYDROCHLOROTHIAZIDE (Legacy Pharmaceutical Packaging), HYDROCHLOROTHIAZIDE (Legacy Pharmaceutical Packaging), HYDROCHLOROTHIAZIDE (Liberty Pharmaceuticals), HYDROCHLOROTHIAZIDE (Life Line Home Care Services), HYDROCHLOROTHIAZIDE (McKesson Corporation dba SKY Packaging), HYDROCHLOROTHIAZIDE (Med-Health Pharma), HYDROCHLOROTHIAZIDE (MedVantx), HYDROCHLOROTHIAZIDE (MedVantx), HYDROCHLOROTHIAZIDE (Medsource Pharmaceuticals), HYDROCHLOROTHIAZIDE (Mylan Institutional), HYDROCHLOROTHIAZIDE (Mylan Pharmaceuticals), HYDROCHLOROTHIAZIDE (NCS HealthCare of KY), HYDROCHLOROTHIAZIDE (NCS HealthCare of KY), HYDROCHLOROTHIAZIDE (NCS HealthCare of KY), HYDROCHLOROTHIAZIDE (NCS HealthCare of KY), HYDROCHLOROTHIAZIDE (Nationwide Pharmaceutical), HYDROCHLOROTHIAZIDE (Northwind Pharmaceuticals), HYDROCHLOROTHIAZIDE (Northwind Pharmaceuticals), HYDROCHLOROTHIAZIDE (Northwind Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (NuCare Pharmaceuticals), HYDROCHLOROTHIAZIDE (PD-Rx Pharmaceuticals), HYDROCHLOROTHIAZIDE (PD-Rx Pharmaceuticals), HYDROCHLOROTHIAZIDE (PD-Rx Pharmaceuticals), HYDROCHLOROTHIAZIDE (PD-Rx Pharmaceuticals), HYDROCHLOROTHIAZIDE (Preferred Pharmaceuticals), HYDROCHLOROTHIAZIDE (Preferred Pharmaceuticals), HYDROCHLOROTHIAZIDE (Preferred Pharmaceuticals), HYDROCHLOROTHIAZIDE (Preferred Pharmaceuticals), HYDROCHLOROTHIAZIDE (Preferred Pharmaceuticals), HYDROCHLOROTHIAZIDE (Preferred Pharmaceuticals), HYDROCHLOROTHIAZIDE (Preferred Pharmaceuticals), HYDROCHLOROTHIAZIDE (Proficient Rx LP), HYDROCHLOROTHIAZIDE (Proficient Rx LP), HYDROCHLOROTHIAZIDE (Proficient Rx LP), HYDROCHLOROTHIAZIDE (Proficient Rx LP), HYDROCHLOROTHIAZIDE (Proficient Rx LP), HYDROCHLOROTHIAZIDE (Proficient Rx LP), HYDROCHLOROTHIAZIDE (Proficient Rx LP), HYDROCHLOROTHIAZIDE (QPharma), HYDROCHLOROTHIAZIDE (QPharma), HYDROCHLOROTHIAZIDE (QPharma), HYDROCHLOROTHIAZIDE (QPharma), HYDROCHLOROTHIAZIDE (Quality Care Products), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (REMEDYREPACK), HYDROCHLOROTHIAZIDE (RPK Pharmaceuticals), HYDROCHLOROTHIAZIDE (RPK Pharmaceuticals), HYDROCHLOROTHIAZIDE (ReadyMeds), HYDROCHLOROTHIAZIDE (ReadyMeds), HYDROCHLOROTHIAZIDE (Rebel Distributors Corp), HYDROCHLOROTHIAZIDE (Rebel Distributors Corp), HYDROCHLOROTHIAZIDE (Rebel Distributors Corp), HYDROCHLOROTHIAZIDE (Rebel Distributors Corp), HYDROCHLOROTHIAZIDE (RedPharm Drug), HYDROCHLOROTHIAZIDE (RedPharm Drug), HYDROCHLOROTHIAZIDE (RedPharm Drug), HYDROCHLOROTHIAZIDE (RedPharm Drug), HYDROCHLOROTHIAZIDE (RedPharm Drug), HYDROCHLOROTHIAZIDE (RedPharm Drug), HYDROCHLOROTHIAZIDE (Rising Health), HYDROCHLOROTHIAZIDE (ScieGen Pharmaceuticals), HYDROCHLOROTHIAZIDE (ScieGen Pharmaceuticals), HYDROCHLOROTHIAZIDE (Solco Healthcare U.S.), HYDROCHLOROTHIAZIDE (St Marys Medical Park Pharmacy), HYDROCHLOROTHIAZIDE (St. Mary's Medical Park Pharmacy), HYDROCHLOROTHIAZIDE (St. Mary's Medical Park Pharmacy), HYDROCHLOROTHIAZIDE (State of Florida DOH Central Pharmacy), HYDROCHLOROTHIAZIDE (State of Florida DOH Central Pharmacy), HYDROCHLOROTHIAZIDE (State of Florida DOH Central Pharmacy), HYDROCHLOROTHIAZIDE (State of Florida DOH Central Pharmacy), HYDROCHLOROTHIAZIDE (State of Florida DOH Central Pharmacy), HYDROCHLOROTHIAZIDE (State of Florida DOH Central Pharmacy), HYDROCHLOROTHIAZIDE (State of Florida DOH Central Pharmacy), HYDROCHLOROTHIAZIDE (Sun Pharmaceutical Industries), HYDROCHLOROTHIAZIDE (TYA Pharmaceuticals), HYDROCHLOROTHIAZIDE (TYA Pharmaceuticals), HYDROCHLOROTHIAZIDE (Teva Pharmaceuticals USA), HYDROCHLOROTHIAZIDE (Unichem Pharmaceuticals (USA)), HYDROCHLOROTHIAZIDE (Unichem Pharmaceuticals (USA)), HYDROCHLOROTHIAZIDE (Unit Dose Services), HYDROCHLOROTHIAZIDE (Unit Dose Services), HYDROCHLOROTHIAZIDE (Westminster Pharmaceuticals), HYDROCHLOROTHIAZIDE (Westminster Pharmaceuticals)
Formula
C7H8ClN3O4S2
Exact mass
296.9645
Mol weight
297.7391
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01690  Sulfonamide diuretic
  DG01749  Thiazide diuretic
Remark
Same as: C07041
Therapeutic category: 2132 2149
ATC code: C03AA03
Product: D00340<JP/US>
Product (mixture): D10249<US> D09219<JP/US> D09196<JP/US> D07895<JP/US> D09197<JP/US> D10280<US> D10281<US> D10284<US> D10267<US> D10268<US> D10269<US> D10270<US> D10271<US> D10273<US> D10275<US> D10276<US> D10277<US> D10278<US> D10279<US> D10286<US> D10288<US> D10289<US> D10805<JP> D10274<US>
Efficacy
Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
  Disease
Hypertension [DS:H01633]
Comment
Thiazides
Target
SLC12A3 (TSC) [HSA:6559] [KO:K14426]
Interaction
Drug interaction
Structure map
map07017  Sulfonamide derivatives - diuretics
map07233  Ion transporter inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C03 DIURETICS
   C03A LOW-CEILING DIURETICS, THIAZIDES
    C03AA Thiazides, plain
     C03AA03 Hydrochlorothiazide
      D00340  Hydrochlorothiazide (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Diuretics, Thiazide
   Hydrochlorothiazide
    D00340  Hydrochlorothiazide (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   213  Diuretics
    2132  Thiazides
     D00340  Hydrochlorothiazide (JP17/USP/INN)
   214  Antihypertensives
    2149  Others
     D00340  Hydrochlorothiazide (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC12
    SLC12A3 (TSC)
     D00340  Hydrochlorothiazide (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00340  Hydrochlorothiazide
BRITE hierarchy
Other DBs
CAS: 58-93-5
PubChem: 7847406
ChEBI: 5778
ChEMBL: CHEMBL435
DrugBank: DB00999
PDB-CCD: HCZ[PDBj]
LigandBox: D00340
NIKKAJI: J1.920H
KCF data Show

ATOM        17
            1   C8y C    22.4791  -15.9596
            2   C8y C    22.4731  -17.3165
            3   C8x C    23.6605  -15.2870
            4   S2x S    21.3034  -15.2811
            5   C8x C    23.6430  -18.0010
            6   N1x N    21.3034  -17.9950
            7   C8y C    24.8304  -15.9713
            8   N1x N    20.1278  -15.9596
            9   O3c O    19.9933  -14.4564
            10  O3c O    22.5376  -14.4564
            11  C8y C    24.8244  -17.3282
            12  C1x C    20.1278  -17.3165
            13  S4a S    26.0118  -15.2987
            14  X   Cl   26.0003  -18.0127
            15  N1a N    27.2636  -14.4623
            16  O3c O    27.1349  -16.3164
            17  O3c O    24.9357  -14.2516
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17    7  11 1
            18    8  12 1

» Japanese version   » Back

KEGG   DRUG: IrinotecanHelp
Entry
D08086                      Drug                                   

Name
Irinotecan (INN);
Biotecan (TN)
Formula
C33H38N4O6
Exact mass
586.2791
Mol weight
586.678
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
 DG02970  CES substrate
 DG02924  UGT substrate
Remark
Same as: C16641
ATC code: L01XX19
Chemical structure group: DG00726
Product (DG00726): D01061<JP/US>
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Comment
Camptothecin [CPD:C01897] derivative
Active form of prodrug: SN-38 [CPD:C11173]
Target
TOP1 [HSA:7150] [KO:K03163]
Metabolism
Enzyme: CES [HSA:1066 221223 23491 8824]; CYP3A4 [HSA:1576], UGT1A1 [HSA:54658]
Interaction
Drug interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map00983  Drug metabolism - other enzymes
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX19 Irinotecan
      D08086  Irinotecan (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D08086  Irinotecan (INN)
Prodrugs [br08324.html]
 D08086
Prodrugs [br08324.html]
 DG00726
BRITE hierarchy
Other DBs
CAS: 97682-44-5
PubChem: 96024776
ChEBI: 80630
ChEMBL: CHEMBL481
PDB-CCD: CP0[PDBj]
LigandBox: D08086
NIKKAJI: J261.801J
KCF data Show

ATOM        43
            1   C8y C    23.4500  -17.5000
            2   C8x C    23.4500  -18.9000
            3   C8x C    24.6400  -19.6000
            4   C8y C    25.8300  -18.9000
            5   C8y C    25.8300  -17.5000
            6   C8x C    24.6400  -16.8000
            7   N5x N    27.0900  -19.6000
            8   C8y C    28.2800  -18.9000
            9   C8y C    28.2800  -17.5000
            10  C8y C    27.0900  -16.8000
            11  O7a O    22.1900  -16.8000
            12  C7a C    21.0000  -17.5000
            13  O6a O    21.0000  -18.9000
            14  N1y N    19.8100  -16.8000
            15  C1x C    19.8100  -15.4700
            16  C1x C    18.5500  -14.7700
            17  C1y C    17.3600  -15.4700
            18  C1x C    17.3600  -16.8000
            19  C1x C    18.5500  -17.5000
            20  N1y N    16.1700  -14.7700
            21  C1x C    16.1700  -13.3700
            22  C1x C    14.9100  -12.6700
            23  C1x C    13.7200  -13.3700
            24  C1x C    13.7200  -14.7700
            25  C1x C    14.9100  -15.4700
            26  C8y C    29.6100  -19.3200
            27  N4y N    30.4500  -18.2000
            28  C1x C    29.6100  -17.0800
            29  C8y C    31.7800  -18.2000
            30  C8y C    32.4800  -19.3900
            31  C8y C    31.8500  -20.5800
            32  C8x C    30.3800  -20.5800
            33  C1z C    32.5500  -21.7700
            34  C7x C    33.8800  -21.7700
            35  O7x O    34.5100  -20.5800
            36  C1x C    33.8100  -19.3900
            37  O5x O    32.4800  -16.9400
            38  O6a O    34.5800  -23.0300
            39  C1b C    27.0900  -15.4700
            40  C1a C    25.8300  -14.7700
            41  C1b C    31.1500  -21.7700
            42  O1a O    32.5500  -23.2400
            43  C1a C    30.4500  -23.0300
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    8  26 1
            30   26  27 1
            31   27  28 1
            32    9  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   30  36 1
            42   32  26 2
            43   29  37 2
            44   34  38 2
            45   10  39 1
            46   39  40 1
            47   33  41 1 #Down
            48   33  42 1 #Up
            49   41  43 1

» Japanese version   » Back

KEGG   DRUG: Folinic acidHelp
Entry
D07986                      Drug                                   

Name
Folinic acid (BAN);
Leucovorin;
Rescuvolin (TN)
Formula
C20H23N7O7
Exact mass
473.1659
Mol weight
473.4393
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Same as: C03479
Chemical structure group: DG02073
Product (DG02073): D01211<JP/US>
Efficacy
Antidote (antifolate)
Comment
Tetrahydrofolic acid [CPD:C00101] derivative
Other map
map04976  Bile secretion
Other DBs
CAS: 58-05-9
PubChem: 96024680
ChEBI: 15640
ChEMBL: CHEMBL69905
DrugBank: DB00650
LigandBox: D07986
NIKKAJI: J9.322J
KCF data Show

ATOM        34
            1   C1c C    24.0800  -14.7700
            2   C1b C    25.2700  -15.4700
            3   C6a C    24.0800  -13.3700
            4   C8y C    11.9700  -17.6400
            5   N1y N    13.1600  -16.9400
            6   C8y C    11.9700  -19.0400
            7   C8y C    10.7100  -16.9400
            8   C1y C    14.4200  -17.6400
            9   N1x N    13.1600  -19.7400
            10  N4x N    10.7100  -19.7400
            11  N5x N     9.5200  -17.6400
            12  O5x O    10.7100  -15.5400
            13  C1x C    14.4200  -19.0400
            14  C1b C    15.6100  -16.9400
            15  C8y C     9.5200  -19.0400
            16  N1a N     8.3300  -19.7400
            17  N1b N    16.8000  -17.6400
            18  C8y C    17.9900  -16.9400
            19  C8x C    17.9900  -15.5400
            20  C8x C    19.1800  -14.8400
            21  C8y C    20.4400  -15.5400
            22  C8x C    20.4400  -16.9400
            23  C8x C    19.2500  -17.6400
            24  C5a C    21.6300  -14.8400
            25  N1b N    22.8900  -15.5400
            26  O5a O    21.6300  -13.4400
            27  O6a O    25.2700  -12.6700
            28  C1b C    26.4600  -14.7700
            29  O6a O    22.8900  -12.6700
            30  C6a C    27.6500  -15.4700
            31  O6a O    28.9100  -14.7000
            32  O6a O    27.6500  -16.8700
            33  C4a C    13.1600  -15.5400
            34  O4a O    14.3500  -14.8400
BOND        36
            1     1   2 1
            2     1   3 1
            3     4   5 1
            4     4   6 2
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    8  14 1
            13   10  15 1
            14   15  16 1
            15    9  13 1
            16   11  15 2
            17   14  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   24  25 1
            27   24  26 2
            28    1  25 1
            29    3  27 1
            30    2  28 1
            31    3  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 2
            35    5  33 1
            36   33  34 2

» Japanese version   » Back

KEGG   COMPOUND: C02165Help
Entry
C02165                      Compound                               

Name
Leukotriene B4;
(6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate;
(6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate;
LTB4
Formula
C20H32O4
Exact mass
336.2301
Mol weight
336.4657
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map03320  PPAR signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04726  Serotonergic synapse
map04750  Inflammatory mediator regulation of TRP channels
map04976  Bile secretion
map07034  Eicosanoids
Enzyme
1.14.14.94      3.3.2.6
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Leukotrienes
    C02165  Leukotriene B4
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0302 Leukotrienes
    C02165  Leukotriene B4
BRITE hierarchy
Other DBs
CAS: 71160-24-2
PubChem: 5240
ChEBI: 15647
ChEMBL: CHEMBL65061
LIPIDMAPS: LMFA03020001 LMFA03020004 LMFA03020030
LipidBank: XPR3101
PDB-CCD: LTB[PDBj]
3DMET: B01542
NIKKAJI: J240.041C
KCF data Show

ATOM        24
            1   C2b C    26.2830  -14.7187
            2   C2b C    24.9723  -14.7247
            3   C1c C    27.4246  -14.0547
            4   C2b C    23.8248  -14.0547
            5   C1b C    28.5721  -14.7071
            6   O1a O    27.4130  -12.7266
            7   C2b C    22.7180  -14.6897
            8   C1b C    29.7082  -14.0373
            9   C2b C    21.6054  -14.0547
            10  C1b C    30.8557  -14.6954
            11  C2b C    20.5045  -14.6838
            12  C6a C    31.9916  -14.0256
            13  C1c C    19.2288  -14.6780
            14  O6a O    33.1448  -14.6780
            15  O6a O    31.9799  -12.7033
            16  C1b C    18.2036  -16.8682
            17  O1a O    19.2171  -13.2857
            18  C2b C    19.2347  -19.0701
            19  C2b C    20.5162  -19.0642
            20  C1b C    21.6113  -18.4177
            21  C1b C    22.7296  -19.0526
            22  C1b C    23.8307  -18.4061
            23  C1b C    24.9549  -19.0352
            24  C1a C    25.8693  -18.2022
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1 #Up
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1

» Japanese version

KEGG   COMPOUND: C02166Help
Entry
C02166                      Compound                               

Name
Leukotriene C4;
LTC4
Formula
C30H47N3O9S
Exact mass
625.3033
Mol weight
625.7739
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04080  Neuroactive ligand-receptor interaction
map04664  Fc epsilon RI signaling pathway
map04726  Serotonergic synapse
map04976  Bile secretion
map05310  Asthma
Enzyme
2.3.2.2         3.4.19.14       4.4.1.20
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Leukotrienes
    C02166  Leukotriene C4
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0302 Leukotrienes
    C02166  Leukotriene C4
BRITE hierarchy
Other DBs
CAS: 72025-60-6
PubChem: 5241
ChEBI: 16978
ChEMBL: CHEMBL451509
LIPIDMAPS: LMFA03020003
LipidBank: XPR3201
PDB-CCD: LTX[PDBj]
3DMET: B01543
NIKKAJI: J263.860F
KCF data Show

ATOM        43
            1   C1c C    21.1634  -14.2917
            2   C1b C    20.5041  -13.1366
            3   N1b N    20.5101  -15.5226
            4   C5a C    22.4876  -14.2917
            5   S2a S    19.1741  -13.1425
            6   C5a C    21.1691  -16.6775
            7   N1b N    23.1643  -15.4526
            8   O5a O    23.1643  -13.1309
            9   C1c C    18.5441  -11.4625
            10  C1b C    20.5158  -17.8268
            11  O5a O    22.4993  -16.6775
            12  C1b C    24.7101  -15.4526
            13  C1c C    19.6875  -10.8033
            14  C2b C    17.3775  -10.7975
            15  C1b C    19.1800  -17.8326
            16  C6a C    25.3693  -16.6775
            17  C1b C    20.8484  -11.4683
            18  O1a O    19.6875   -9.4616
            19  C2b C    16.2282  -11.4625
            20  C1c C    18.5091  -18.9934
            21  O6a O    26.7051  -16.6717
            22  O6a O    24.7101  -17.8268
            23  C1b C    22.0033  -10.8033
            24  C2b C    15.0733  -10.7975
            25  C6a C    17.1791  -18.9934
            26  N1a N    19.1858  -20.1426
            27  C1b C    23.1584  -11.4683
            28  C2b C    13.9124  -11.4566
            29  O6a O    16.5141  -17.8383
            30  O6a O    16.5141  -20.1485
            31  C6a C    24.3135  -10.8092
            32  C2b C    12.7573  -10.7975
            33  O6a O    25.4684  -11.4742
            34  O6a O    24.3135   -9.4325
            35  C2b C    11.4273  -10.8033
            36  C1b C    10.2898  -13.0375
            37  C2b C    11.3456  -15.3184
            38  C2b C    12.6758  -15.3125
            39  C1b C    13.8250  -14.6358
            40  C1b C    14.9975  -15.3008
            41  C1b C    16.1407  -14.6241
            42  C1b C    17.3075  -15.2834
            43  C1a C    18.2584  -14.4199
BOND        42
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     9   5 1 #Down
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1
            32   31  33 1
            33   31  34 2
            34   32  35 2
            35   35  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1

» Japanese version

KEGG   DRUG: MercaptopurineHelp
Entry
D04931                      Drug                                   

Name
Mercaptopurine (INN);
Mercaptopurine anhydrous;
Purinethol (TN)
Formula
C5H4N4S
Exact mass
152.0157
Mol weight
152.1771
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01958  Nucleic acid derivative, antineoplastic
 DG02018  Antimetabolite
  DG01958  Nucleic acid derivative, antineoplastic
Remark
Same as: C02380
ATC code: L01BB02
Chemical structure group: DG00683
Product (DG00683): D00161<JP/US>
Efficacy
Antineoplastic, Antimetabolite
Target
HPRT1 [HSA:3251] [KO:K00760]
  Pathway
hsa00230  Purine metabolism
Interaction
Drug interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
map07046  Immunosuppressive agents
Other map
map00983  Drug metabolism - other enzymes
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BB Purine analogues
     L01BB02 Mercaptopurine
      D04931  Mercaptopurine (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Pentosyltransferases
    HPRT1
     D04931  Mercaptopurine (INN)
BRITE hierarchy
Other DBs
CAS: 50-44-2
PubChem: 47206682
ChEBI: 50667
ChEMBL: CHEMBL1425
DrugBank: DB01033
PDB-CCD: PM6[PDBj]
LigandBox: D04931
NIKKAJI: J2.298E
KCF data Show

ATOM        10
            1   C8y C    23.8700  -16.9400
            2   C8y C    23.8700  -18.2700
            3   C8y C    24.9900  -16.3100
            4   N4x N    24.9900  -18.9700
            5   N5x N    26.1100  -16.9400
            6   S0  S    24.9900  -14.9800
            7   C8x C    26.1100  -18.2700
            8   N4x N    22.6051  -16.5290
            9   C8x C    21.8233  -17.6050
            10  N5x N    22.6051  -18.6810
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   7 2
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1

» Japanese version   » Back

KEGG   DRUG: MethotrexateHelp
Entry
D00142                      Drug                                   

Name
Methotrexate (JP17/USP/INN);
Otrexup (TN);
Xatmep (TN)
Product
  Generic
Formula
C20H22N8O5
Exact mass
454.1713
Mol weight
454.4393
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG01978  Folic acid analog
  DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor, antineoplastic
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
Remark
Same as: C01937
Therapeutic category: 3999 4222
ATC code: L01BA01 L04AX03
Chemical structure group: DG00681
Product (DG00681): D00142<JP/US> D02115<US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Rheumatoid arthritis [DS:H00630]
Juvenile idiopathic arthritis [DS:H01672]
Psoriasis [DS:H01656]
Lymphoblastic leukemia [DS:H00001 H00002]
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Drug interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
map07046  Immunosuppressive agents
map07050  Antirheumatics - DMARDs and biological agents
Other map
map01523  Antifolate resistance
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Immunological Agents
  Immune Suppressants
   Methotrexate
    D00142  Methotrexate (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00142  Methotrexate (JP17/USP/INN)
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4222  Methotrexates
     D00142  Methotrexate (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D00142  Methotrexate (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00142  Methotrexate
  D00142  Methotrexate tablets
  D00142  Methotrexate capsules
Antineoplastics [br08340.html]
 D00142
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00142
BRITE hierarchy
Other DBs
CAS: 59-05-2
PubChem: 7847210
ChEBI: 44185
ChEMBL: CHEMBL34259
DrugBank: DB00563
PDB-CCD: MT1[PDBj] MTX[PDBj]
LigandBox: D00142
NIKKAJI: J2.334E
KCF data Show

ATOM        33
            1   C8y C     8.3300  -28.0700
            2   N5x N     8.3300  -29.4700
            3   C8y C     9.5424  -30.1700
            4   C8y C    10.7549  -29.4700
            5   C8y C    10.7549  -28.0700
            6   N5x N     9.5424  -27.3700
            7   N5x N    11.9673  -30.1700
            8   C8y C    13.1797  -29.4700
            9   C8x C    13.1797  -28.0700
            10  N5x N    11.9673  -27.3700
            11  N1a N     7.1176  -27.3700
            12  N1a N     9.5424  -31.5698
            13  C1b C    14.3773  -30.1615
            14  N1c N    15.5656  -29.4755
            15  C8y C    16.7564  -30.1631
            16  C1a C    15.5657  -28.0702
            17  C8x C    16.7564  -31.5698
            18  C8x C    17.9688  -32.2698
            19  C8y C    19.1812  -31.5698
            20  C8x C    19.1812  -30.1632
            21  C8x C    17.9688  -29.4631
            22  C5a C    20.3928  -32.2693
            23  N1b N    21.5877  -31.5793
            24  O5a O    20.3929  -33.6698
            25  C1c C    22.7754  -32.2649
            26  C1b C    23.9665  -31.5770
            27  C1b C    25.1560  -32.2638
            28  C6a C    26.3461  -31.5765
            29  O6a O    27.5362  -32.2635
            30  C6a C    22.7755  -33.6698
            31  O6a O    23.9689  -34.3588
            32  O6a O    21.5440  -34.3811
            33  O6a O    26.3462  -30.1702
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

» Japanese version   » Back

KEGG   COMPOUND: C00584Help
Entry
C00584                      Compound                               

Name
Prostaglandin E2;
(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate;
(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate;
Dinoprostone;
PGE2
Formula
C20H32O5
Exact mass
352.225
Mol weight
352.4651
Structure
Mol fileKCF fileDB search
Remark
Same as: D00079
Reaction
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04024  cAMP signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04625  C-type lectin receptor signaling pathway
map04726  Serotonergic synapse
map04750  Inflammatory mediator regulation of TRP channels
map04921  Oxytocin signaling pathway
map04923  Regulation of lipolysis in adipocytes
map04924  Renin secretion
map04976  Bile secretion
map05140  Leishmaniasis
map05143  African trypanosomiasis
map05146  Amoebiasis
map05163  Human cytomegalovirus infection
map05165  Human papillomavirus infection
map05200  Pathways in cancer
map05323  Rheumatoid arthritis
Enzyme
1.1.1.141       1.1.1.184       1.1.1.189       5.3.99.3
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Prostaglandins
    C00584  Prostaglandin E2
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0301 Prostaglandins
    C00584  Prostaglandin E2
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AD Prostaglandins
     G02AD02 Dinoprostone
      D00079  Dinoprostone (JAN/USP/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D00079  Dinoprostone (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Prostaglandin
    PTGER2
     D00079  Dinoprostone (JAN/USP/INN) <JP/US>
BRITE hierarchy
Other DBs
CAS: 363-24-6
PubChem: 3863
ChEBI: 15551
ChEMBL: CHEMBL548
LIPIDMAPS: LMFA03010003 LMFA03010008
LipidBank: XPR1401
PDB-CCD: P2E[PDBj]
3DMET: B01290
NIKKAJI: J9.243F
KCF data Show

ATOM        25
            1   C1y C    26.1950  -14.5606
            2   C1y C    26.1891  -15.9477
            3   C5x C    24.8718  -14.1409
            4   C1b C    27.6054  -13.1091
            5   C1y C    24.8951  -16.3732
            6   C2b C    27.3839  -16.8396
            7   C1x C    24.0733  -15.2657
            8   O5x O    24.4289  -12.7946
            9   C2b C    28.7943  -13.8085
            10  O1a O    24.4580  -17.7313
            11  C2b C    28.5729  -16.1577
            12  C2b C    30.1524  -13.8085
            13  C1c C    29.7561  -16.8396
            14  C1b C    31.3356  -13.1091
            15  C1b C    30.9509  -16.1577
            16  O1a O    29.7561  -18.2151
            17  C1b C    32.5128  -13.7911
            18  C1b C    32.1398  -16.8396
            19  C1b C    33.7019  -13.1034
            20  C1b C    33.3462  -16.1577
            21  C6a C    34.8850  -13.7794
            22  C1b C    34.5236  -16.8396
            23  O6a O    36.1031  -13.0625
            24  O6a O    34.8267  -15.1781
            25  C1a C    35.7242  -16.1577
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1

» Japanese version

KEGG   COMPOUND: C00639Help
Entry
C00639                      Compound                               

Name
Prostaglandin F2alpha;
(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate;
(+)-Prostaglandin F2a;
7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid;
9a,11a-PGF2;
Amoglandin;
Cyclosin;
Dinoprost;
Enzaprost;
Enzaprost F;
Panacelan;
PGF2a;
9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid;
Prostaglandin F2a;
Prostin F 2 alpha;
Protamodin;
U 14583;
(5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-5,13-dienoate
Formula
C20H34O5
Exact mass
354.2406
Mol weight
354.481
Structure
Mol fileKCF fileDB search
Remark
Same as: D00081
Reaction
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04072  Phospholipase D signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04726  Serotonergic synapse
map04913  Ovarian steroidogenesis
map04921  Oxytocin signaling pathway
map04976  Bile secretion
Enzyme
1.1.1.141       1.1.1.184       1.1.1.188       1.1.1.189       
1.1.1.196       1.1.1.-         1.11.1.20
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Prostaglandins
    C00639  Prostaglandin F2alpha
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0301 Prostaglandins
    C00639  Prostaglandin F2alpha
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AD Prostaglandins
     G02AD01 Dinoprost
      D00081  Dinoprost (JP17/USAN/INN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D00081  Dinoprost (JP17/USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Prostaglandin
    PTGFR
     D00081  Dinoprost (JP17/USAN/INN) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00081  Dinoprost
Animal drugs in Japan [BR:br08331]
 94  Agents for breeding
  941  Hormone preparations (except posterior-pituitary hormone and preparations)
   9419  Other hormone preparations
    C00639  Dinoprost
BRITE hierarchy
Other DBs
CAS: 551-11-1
PubChem: 3912
ChEBI: 15553
ChEMBL: CHEMBL1903583 CHEMBL815
LIPIDMAPS: LMFA03010002 LMFA03010077
LipidBank: XPR1501
3DMET: B01297
NIKKAJI: J9.246K
KCF data Show

ATOM        25
            1   C1y C    26.2679  -14.3734
            2   C1y C    26.2619  -15.7447
            3   C1y C    24.9657  -13.9586
            4   C1b C    27.6563  -13.1462
            5   C1y C    24.9829  -16.1653
            6   C2b C    27.6507  -16.8339
            7   C1x C    24.1706  -15.0705
            8   O1a O    24.5221  -12.6278
            9   C2b C    28.8317  -13.8376
            10  O1a O    24.5508  -17.5078
            11  C2b C    28.8261  -16.1598
            12  C2b C    30.1799  -13.8376
            13  C1c C    30.0014  -16.8339
            14  C1b C    31.3495  -13.1462
            15  C1b C    31.1768  -16.1598
            16  O1a O    30.0014  -18.1936
            17  C1b C    32.5133  -13.8204
            18  C1b C    32.3521  -16.8339
            19  C1b C    33.6887  -13.1406
            20  C1b C    33.5447  -16.1598
            21  C6a C    34.8583  -13.8089
            22  C1b C    34.7027  -16.8339
            23  O6a O    36.0566  -13.1001
            24  O6a O    34.8698  -15.1915
            25  C1a C    35.8954  -16.1598
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1

» Japanese version

KEGG   DRUG: TenofovirHelp
Entry
D06074                      Drug                                   

Name
Tenofovir (USAN);
Tenofovir hydrate
Formula
C9H14N5O4P. H2O
Exact mass
305.0889
Mol weight
305.2276
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
 DG01656  HIV reverse transcriptase inhibitor
Remark
Chemical structure group: DG01223
Product (DG01223): D01982<JP/US> D10605<JP/US>
Efficacy
Antiviral, Reverse transcriptase inhibitor
Target
RNA-directed DNA polymerase
Interaction
Drug interaction
Other map
map04976  Bile secretion
Other DBs
CAS: 147127-20-6
PubChem: 47207732
ChEBI: 63625 63716
ChEMBL: CHEMBL3989702
LigandBox: D06074
NIKKAJI: J540.142I
KCF data Show

ATOM        20
            1   N5x N    27.4472  -16.0632
            2   C8x C    27.4472  -17.5298
            3   N5x N    26.2600  -18.2282
            4   C8y C    25.0028  -17.5298
            5   C8y C    25.0028  -16.0632
            6   C8y C    26.2600  -15.3648
            7   N4y N    23.6759  -17.9489
            8   C8x C    22.9076  -16.8314
            9   N5x N    23.6759  -15.6441
            10  N1a N    26.2600  -13.9680
            11  C1b C    23.6759  -19.3457
            12  C1c C    22.4886  -20.0441
            13  O2a O    21.2315  -19.3457
            14  C1b C    20.1141  -20.0441
            15  P1b P    18.8569  -19.3457
            16  C1a C    22.4886  -21.4409
            17  O1c O    17.6445  -18.6457
            18  O1c O    19.5569  -18.1332
            19  O1c O    18.1569  -20.5581
            20  O0  O    31.4281  -19.4155
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1 #Up
            18   15  17 1
            19   15  18 2
            20   15  19 1

» Japanese version   » Back

KEGG   COMPOUND: C05963Help
Entry
C05963                      Compound                               

Name
Thromboxane B2;
TXB2
Formula
C20H34O6
Exact mass
370.2355
Mol weight
370.4804
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04726  Serotonergic synapse
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Thromboxanes
    C05963  Thromboxane B2
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0303 Thromboxanes
    C05963  Thromboxane B2
BRITE hierarchy
Other DBs
CAS: 54397-85-2
PubChem: 8247
ChEBI: 28728
ChEMBL: CHEMBL1552426
LIPIDMAPS: LMFA03030002 LMFA03030010
LipidBank: XPR2101
3DMET: B01937
NIKKAJI: J37.201C
KCF data Show

ATOM        26
            1   C1y C    22.6072  -17.2432
            2   C1y C    22.5955  -18.6416
            3   C1y C    21.3952  -16.5323
            4   C1b C    23.8192  -16.5381
            5   O2x O    21.3719  -19.3409
            6   C2b C    23.8018  -19.3409
            7   C1x C    20.1714  -17.2140
            8   O1a O    21.3836  -15.1104
            9   C2b C    25.0313  -17.2432
            10  C1y C    20.1657  -18.6183
            11  C2b C    25.0138  -18.6416
            12  C2b C    26.2492  -16.5440
            13  O1a O    18.9478  -19.3176
            14  C1c C    26.2143  -19.3468
            15  C1b C    26.2376  -15.1395
            16  C1b C    27.4262  -18.6475
            17  O1a O    26.2083  -20.7454
            18  C1b C    27.4496  -14.4402
            19  C1b C    28.6384  -19.3526
            20  C1b C    27.4496  -13.0417
            21  C1b C    29.8504  -18.6592
            22  C6a C    28.6501  -12.3426
            23  C1b C    31.0509  -19.3642
            24  O6a O    28.6441  -10.9498
            25  O6a O    29.8563  -13.0359
            26  C1a C    32.2629  -18.6825
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 2
            12   10  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    7  10 1

» Japanese version

KEGG   COMPOUND: C11158Help
Entry
C11158                      Compound                               

Name
Topotecan
Formula
C23H23N3O5
Exact mass
421.1638
Mol weight
421.4458
Structure
Mol fileKCF fileDB search
Remark
Same as: D08618
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX17 Topotecan
      D08618  Topotecan (BAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D08618  Topotecan (BAN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08618
BRITE hierarchy
Other DBs
CAS: 123948-87-8
PubChem: 13340
ChEBI: 63632
ChEMBL: CHEMBL84
PDB-CCD: TTC[PDBj]
NIKKAJI: J362.027A
KCF data Show

ATOM        31
            1   C8y C    28.4697  -17.8272
            2   C8x C    26.8499  -20.0880
            3   C8y C    29.0462  -19.0926
            4   O5x O    29.3189  -16.6450
            5   C8y C    28.2381  -20.2203
            6   C1x C    30.4333  -19.2240
            7   C1z C    28.8078  -21.4929
            8   O7x O    31.0032  -20.4893
            9   C7x C    30.1875  -21.5976
            10  C1b C    27.3632  -21.3322
            11  O1a O    29.4147  -22.8101
            12  O6a O    30.8023  -22.9708
            13  C1a C    26.5010  -22.5123
            14  C8y C    26.2732  -18.8155
            15  N4y N    27.0810  -17.6826
            16  C1x C    26.2553  -16.5624
            17  C8y C    24.9432  -18.3959
            18  C8y C    24.9339  -17.0072
            19  C8x C    23.7304  -16.3280
            20  N5x N    23.7492  -19.0983
            21  C8y C    22.5689  -18.4192
            22  C8y C    22.5293  -17.0348
            23  C8y C    21.3296  -16.3505
            24  C8y C    20.1389  -17.0507
            25  C8x C    20.1480  -18.4349
            26  C8x C    21.3478  -19.1191
            27  C1b C    21.3671  -14.9567
            28  N1c N    20.1555  -14.2677
            29  C1a C    20.1463  -12.8739
            30  C1a C    18.9530  -14.9726
            31  O1a O    18.9268  -16.3625
BOND        35
            1    14   2 2
            2    14  15 1
            3    15  16 1
            4    16  18 1
            5    17  14 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     3   6 1
            10   17  18 2
            11   18  19 1
            12   19  22 2
            13   21  20 2
            14   20  17 1
            15    5   7 1
            16    6   8 1
            17    7   9 1
            18    7  10 1 #Down
            19    7  11 1 #Up
            20    9  12 2
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  21 1
            27   23  27 1
            28   10  13 1
            29   27  28 1
            30    3   5 2
            31   28  29 1
            32    8   9 1
            33   28  30 1
            34   15   1 1
            35   24  31 1

» Japanese version

KEGG   COMPOUND: C00366Help
Entry
C00366                      Compound                               

Name
Urate;
Uric acid
Formula
C5H4N4O3
Exact mass
168.0283
Mol weight
168.1103
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00230  Purine metabolism
map01100  Metabolic pathways
map01120  Microbial metabolism in diverse environments
map04976  Bile secretion
Module
M00546  Purine degradation, xanthine => urea
Enzyme
1.7.3.3         1.14.11.48      1.14.13.113     1.17.1.4        
1.17.3.2        2.4.2.16        3.5.4.32
Other DBs
CAS: 69-93-2
PubChem: 3657
ChEBI: 17775
ChEMBL: CHEMBL792
KNApSAcK: C00007301
PDB-CCD: 8HX[PDBj] URC[PDBj]
3DMET: B00094
NIKKAJI: J2.372H
KCF data Show

ATOM        12
            1   C8y C    24.1500  -16.1000
            2   C8y C    24.1500  -17.5000
            3   C8y C    25.4100  -15.4000
            4   N4x N    22.8900  -15.6800
            5   N4x N    25.4100  -18.2000
            6   N4x N    22.8900  -17.9200
            7   N4x N    26.6000  -16.1000
            8   O5x O    25.4100  -14.0000
            9   C8y C    22.0500  -16.8000
            10  C8y C    26.6000  -17.4300
            11  O5x O    27.8600  -18.1300
            12  O5x O    20.6500  -16.8000
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 2
            11    6   9 1
            12    7  10 1
            13    9  12 2

» Japanese version

KEGG   COMPOUND: C07210Help
Entry
C07210                      Compound                               

Name
Zidovudine;
Azidothymidine;
3'-Azido-3'-deoxythymidine;
AZT
Formula
C10H13N5O4
Exact mass
267.0968
Mol weight
267.2413
Structure
Mol fileKCF fileDB search
Remark
Same as: D00413
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C07210  Zidovudine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AF Nucleoside and nucleotide reverse transcriptase inhibitors
     J05AF01 Zidovudine
      D00413  Zidovudine (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Nucleoside and Nucleotide Reverse Transcriptase Inhibitors (NRTI)
   Zidovudine
    D00413  Zidovudine (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00413  Zidovudine (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00413  Zidovudine
Antiinfectives [br08350.html]
 Antivirals
  D00413
BRITE hierarchy
Other DBs
CAS: 30516-87-1
PubChem: 9419
ChEBI: 10110
ChEMBL: CHEMBL129
PDB-CCD: AZZ[PDBj]
NIKKAJI: J20.566D
KCF data Show

ATOM        19
            1   C1y C    24.1500  -17.0800
            2   N4y N    25.7600  -16.3100
            3   C1x C    23.6600  -18.3400
            4   O2x O    23.0300  -16.2400
            5   C8y C    26.9500  -15.6800
            6   C8x C    24.5000  -15.6800
            7   C1y C    22.3300  -18.3400
            8   C1y C    21.9100  -17.0800
            9   N4x N    26.9500  -14.2100
            10  O5x O    28.1400  -16.3100
            11  C8y C    24.5000  -14.3500
            12  N2b N    21.4900  -19.4600
            13  C1b C    20.5800  -16.6600
            14  C8y C    25.6900  -13.6500
            15  C1a C    23.3100  -13.7200
            16  O1a O    19.6000  -17.5700
            17  O5x O    25.6900  -12.2500
            18  N0  N    20.5800  -20.5100 #+
            19  N2a N    19.6000  -21.7000 #-
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 2
            17    7   8 1
            18   11  14 1
            19   12  18 2
            20   18  19 2

» Japanese version

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