KEGG   COMPOUND: C01375Help
Entry
C01375            PKNRP     Compound                               

Name
Tacrolimus;
FK506;
FK 506
Formula
C44H69NO12
Exact mass
803.482
Mol weight
804.0182
Structure
Mol fileKCF fileDB searchJmolKegDraw
Sequence
0 Ska  1 Mtk  2 Mtk  3 Man  4 Pyd  5 Mte  6 Mte  7 Mak  8 Mae
9 Mtn  10 Man  11 Pip
  Gene
0-4 fkbB [UP:Q9ZGA4]; 5-6 fkbC; 7-10 fkbA [UP:P95814]; 11 fkbP
[UP:Q9ZGA6]
  Organism
Streptomyces sp. MA6548
Remark
Same as: 
Comment
4 Pyd is modified by vinyl. (allylmalonyl-CoA extension unit)
Pathway
Type I polyketide structures
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK04 Macrolides and lactone polyketides
   C01375  Tacrolimus
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AD Calcineurin inhibitors
     L04AD02 Tacrolimus
      D08556  Tacrolimus (INN)
USP drug classification [BR:br08302]
 Dermatological Agents
  Tacrolimus
   D08556  Tacrolimus (INN)
 Immunological Agents
  Immune Suppressants
   Tacrolimus
    D08556  Tacrolimus (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   calcineurin
    Tacrolimus
     D08556  Tacrolimus (INN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP3A4
   Tacrolimus
    D08556  Tacrolimus (INN)
  CYP3A5
   Tacrolimus
    D08556  Tacrolimus (INN)
  CYP3A7
   Tacrolimus
    D08556  Tacrolimus (INN)
BRITE hierarchy
Other DBs
CAS: 
104987-11-3
PubChem: 
ChEBI: 
LIPIDMAPS: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        57
            1   C2c C    19.9500  -13.0200
            2   C2b C    19.9500  -11.6200
            3   C1y C    18.7600  -10.9200
            4   C1x C    18.7600   -9.5200
            5   C1x C    17.5000   -8.8200
            6   C1y C    16.3100   -9.5200
            7   C1y C    16.3100  -10.9200
            8   C1x C    17.5000  -11.6200
            9   O2a O    15.1200  -11.6200
            10  O1a O    15.1200   -8.8200
            11  C1a C    13.9300  -10.9200
            12  C1c C    21.1400  -13.7200
            13  C1a C    18.7600  -13.7200
            14  C1c C    22.3300  -13.0200
            15  C1c C    23.5200  -13.7200
            16  C1b C    23.5200  -15.1200
            17  C5a C    24.8500  -15.6800
            18  C1c C    25.4800  -17.0100
            19  C2b C    24.7800  -18.2700
            20  C2c C    23.5200  -18.9700
            21  C1a C    22.3300  -18.2700
            22  C1b C    23.5200  -20.3700
            23  C1c C    22.3300  -21.0700
            24  C1a C    21.1400  -20.3700
            25  C1b C    23.0300  -22.2600
            26  C1c C    22.0500  -23.3100
            27  C1y C    20.7200  -22.9600
            28  C1y C    19.7400  -23.9400
            29  C1x C    18.4100  -23.5900
            30  C1y C    18.0600  -22.2600
            31  C1z C    19.0400  -21.2800
            32  O2x O    20.3700  -21.6300
            33  O2a O    20.0900  -25.2700
            34  O2a O    22.4000  -24.6400
            35  C1a C    23.7300  -25.0600
            36  C1a C    19.1100  -26.2500
            37  O1a O    20.2300  -20.6500
            38  C5a C    18.3400  -20.0900
            39  C5a C    19.0400  -18.8300
            40  N1y N    18.3400  -17.6400
            41  C1x C    16.9400  -17.6400
            42  C1y C    19.0400  -16.4500
            43  C1x C    18.3400  -15.1900
            44  C1x C    16.9400  -15.1900
            45  C1x C    16.2400  -16.3800
            46  O5a O    20.4399  -18.8128
            47  O5a O    16.9401  -20.1072
            48  C1a C    16.7085  -21.8946
            49  C7a C    20.4400  -16.4500
            50  O6a O    21.1400  -17.6624
            51  O7a O    21.1400  -15.2376
            52  C1a C    22.3300  -11.6200
            53  O1a O    24.7353  -13.0249
            54  O5a O    25.8880  -14.9486
            55  C1b C    26.8793  -17.0553
            56  C2b C    27.6074  -15.8838
            57  C2a C    28.9795  -15.8586
BOND        60
            1     1   2 2
            2     3   2 1 #Up
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   8 1
            9     7   9 1 #Up
            10    6  10 1 #Down
            11    9  11 1
            12    1  12 1
            13    1  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1 #Up
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  27 1
            34   28  33 1 #Up
            35   26  34 1 #Down
            36   34  35 1
            37   33  36 1
            38   31  37 1 #Up
            39   31  38 1
            40   38  39 1
            41   41  40 1
            42   40  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   41  45 1
            47   39  40 1
            48   39  46 2
            49   38  47 2
            50   30  48 1 #Up
            51   42  49 1
            52   49  50 2
            53   49  51 1
            54   12  51 1 #Down
            55   14  52 1 #Down
            56   15  53 1 #Up
            57   17  54 2
            58   18  55 1 #Down
            59   55  56 1
            60   56  57 2

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