KEGG   COMPOUND: C06958Help
Entry
C06958                      Compound                               

Name
Diltiazem
Formula
C22H26N2O4S
Exact mass
414.1613
Mol weight
414.5178
Structure
Mol fileKCF fileDB search
Remark
Same as: D07845
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C05 VASOPROTECTIVES
   C05A AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
    C05AE Muscle relaxants
     C05AE03 Diltiazem
      D07845  Diltiazem (INN)
  C08 CALCIUM CHANNEL BLOCKERS
   C08D SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
    C08DB Benzothiazepine derivatives
     C08DB01 Diltiazem
      D07845  Diltiazem (INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Calcium channels
    CACNA1-L
     D07845  Diltiazem (INN)
BRITE hierarchy
Other DBs
CAS: 42399-41-7
PubChem: 9173
ChEBI: 101278
ChEMBL: CHEMBL1333019 CHEMBL23
PDB-CCD: C9F[PDBj]
NIKKAJI: J16.566B
KCF data Show

ATOM        29
            1   C5x C    30.4793  -16.3413
            2   C1y C    29.6360  -15.2302
            3   C1y C    29.9717  -13.8715
            4   S2x S    31.2344  -13.2927
            5   N1y N    31.8870  -16.2966
            6   C8y C    32.4897  -13.9158
            7   C8y C    32.7766  -15.2864
            8   C8x C    34.1096  -15.7241
            9   C8x C    35.1552  -14.7884
            10  C8x C    34.8685  -13.4178
            11  C8x C    33.5352  -12.9801
            12  O5x O    29.7566  -17.5426
            13  C1b C    32.5660  -17.5230
            14  C8y C    28.9632  -12.9018
            15  C8x C    28.9632  -11.4999
            16  C8x C    27.7491  -10.7990
            17  C8y C    26.5350  -11.4999
            18  C8x C    26.5350  -12.9018
            19  C8x C    27.7491  -13.6028
            20  O2a O    25.3382  -10.8087
            21  C1a C    24.1532  -11.4927
            22  O7a O    28.2754  -15.5108
            23  C7a C    27.8367  -16.8326
            24  C1a C    26.4518  -17.1179
            25  O6a O    28.7568  -17.8676
            26  C1b C    33.9905  -17.4786
            27  N1c N    34.6591  -18.6859
            28  C1a C    36.0935  -18.7109
            29  C1a C    33.9326  -19.8941
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1

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