KEGG   DRUG: GitoformateHelp
Entry
D07147                      Drug                                   

Name
Gitoformate (INN)
Formula
C46H64O19
Exact mass
920.4042
Mol weight
920.989
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
Remark
ATC code: C01AA09
Efficacy
Cardiotonic
Comment
Digitalis glycoside
Target
ATP1A [HSA:476 477 478 480] [KO:K01539]
  Pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
Interaction
Drug interaction
Structure map
map07233  Ion transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AA Digitalis glycosides
     C01AA09 Gitoformate
      D07147  Gitoformate (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D07147  Gitoformate (INN)
BRITE hierarchy
Other DBs
CAS: 7685-23-6
PubChem: 51091486
LigandBox: D07147
NIKKAJI: J8.961C
KCF data Show

ATOM        65
            1   C1x C    25.5049  -15.2838
            2   C1y C    25.5049  -16.6850
            3   C1y C    26.6959  -17.3857
            4   C1z C    27.9570  -16.6850
            5   C1z C    27.9570  -15.2838
            6   C1x C    26.6959  -14.5832
            7   C1z C    24.3138  -17.3857
            8   C1y C    24.3138  -18.7869
            9   C1x C    25.5049  -19.4875
            10  C1x C    26.6959  -18.7869
            11  C1x C    23.0527  -16.6850
            12  C1x C    21.8617  -17.3857
            13  C1y C    21.8617  -18.7869
            14  C1x C    23.0527  -19.4875
            15  O1a O    27.9570  -18.0863
            16  C1a C    27.9570  -13.8826
            17  C1a C    24.3138  -15.9844
            18  O2a O    20.6454  -19.4826
            19  C1y C    19.4559  -18.7892
            20  O2x O    19.4617  -17.3858
            21  C1y C    18.2511  -16.6801
            22  C1y C    17.0347  -17.3757
            23  C1y C    17.0289  -18.7791
            24  C1x C    18.2395  -19.4848
            25  C1a C    18.2567  -15.2843
            26  O2a O    15.8082  -19.4772
            27  O2a O    15.8232  -16.6695
            28  C1y C    14.6102  -17.3631
            29  C7a C    15.8021  -20.8883
            30  O6a O    14.6115  -21.5691
            31  C1x C    13.3842  -16.6479
            32  C1y C    12.1675  -17.3431
            33  C1y C    12.1613  -18.7443
            34  C1y C    13.3875  -19.4596
            35  O2x O    14.6040  -18.7643
            36  C1a C    13.3812  -20.8887
            37  O2a O    10.9806  -19.4187
            38  C1y C     9.7862  -18.7215
            39  O2x O     9.7927  -17.3157
            40  C1y C     8.5825  -16.6095
            41  C1y C     7.3658  -17.3044
            42  C1y C     7.3592  -18.7102
            43  C1x C     8.5694  -19.4164
            44  O2a O    10.9650  -16.6414
            45  C7a C    10.9650  -15.2402
            46  C1a C     8.5889  -15.2143
            47  O2a O     6.1556  -16.5981
            48  C7a C     4.9412  -17.2917
            49  O6a O     3.7166  -16.5766
            50  O2a O     6.1396  -19.4067
            51  O6a O     9.7153  -14.5192
            52  C7a C     4.9554  -18.7155
            53  O6a O     3.7545  -19.4014
            54  C1x C    30.3819  -16.6850
            55  C1y C    30.3819  -15.2838
            56  C1y C    29.1694  -14.5838
            57  C2y C    29.1691  -13.1602
            58  C2x C    30.3151  -12.3269
            59  C7x C    29.8768  -10.9794
            60  O7x O    28.4598  -10.9799
            61  C1x C    28.0224  -12.3277
            62  O6a O    30.6988   -9.8472
            63  O2a O    31.6032  -14.5789
            64  C7a C    32.7825  -15.2600
            65  O6a O    33.9780  -14.5697
BOND        72
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 1
            17    4  15 1
            18    5  16 1
            19    7  17 1
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   21  25 1
            29   23  26 1
            30   22  27 1
            31   27  28 1
            32   26  29 1
            33   29  30 2
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   28  35 1
            40   34  36 1
            41   33  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   38  43 1
            49   32  44 1
            50   44  45 1
            51   40  46 1
            52   41  47 1
            53   47  48 1
            54   48  49 2
            55   42  50 1
            56   45  51 2
            57   50  52 1
            58   52  53 2
            59    4  54 1
            60   54  55 1
            61   55  56 1
            62    5  56 1
            63   56  57 1
            64   57  58 2
            65   58  59 1
            66   59  60 1
            67   60  61 1
            68   57  61 1
            69   59  62 2
            70   55  63 1
            71   63  64 1
            72   64  65 2

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