KEGG   DRUG: D03008Help
Entry
D03008                      Drug                                   

Name
Atosiban (USAN/INN)
Formula
C43H67N11O12S2
Exact mass
993.4412
Mol weight
994.1886
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antagonist [oxytocin]
Remark
ATC code: 
Target
oxytocin receptor antagonist [HSA:5021] [KO:K04229]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CX Other gynecologicals
     G02CX01 Atosiban
      D03008  Atosiban (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Oxytocin
    oxytocin receptor [HSA:5021] [KO:K04229]
     Atosiban [ATC:G02CX01]
      D03008  Atosiban (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
90779-69-4
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        68
            1   C1y C    18.1982  -18.9124
            2   N1x N    18.1982  -17.6023
            3   C1x C    19.3235  -19.5702
            4   C5x C    19.3350  -16.9503
            5   S3x S    20.4601  -18.9124
            6   C1y C    19.3350  -15.6403
            7   O5x O    20.4601  -17.6023
            8   S3x S    21.5912  -19.5702
            9   N1x N    18.1982  -14.9881
            10  C1x C    22.7223  -18.9124
            11  C5x C    18.1982  -13.6839
            12  C1x C    23.8591  -19.5702
            13  C1y C    20.1947  -12.9626
            14  O5x O    17.0669  -13.0261
            15  C5x C    24.9903  -18.9124
            16  N1x N    22.0413  -13.6898
            17  C1c C    20.1420  -11.2588
            18  N1x N    26.1212  -19.5702
            19  O5x O    24.9903  -17.6023
            20  C5x C    23.8996  -12.9626
            21  C1a C    19.0226  -10.5811
            22  C1y C    27.2583  -18.9124
            23  C1y C    26.1443  -13.6898
            24  O5x O    23.8412  -11.6585
            25  C5x C    27.2583  -17.6023
            26  C1c C    27.4081  -13.0319
            27  N1x N    26.1212  -16.9503
            28  O5x O    28.3892  -16.9503
            29  C1b C    28.5971  -13.6205
            30  C1a C    29.7340  -12.9684
            31  C1b C    20.4601  -14.9881
            32  C5a C    21.5912  -15.6403
            33  N1a N    22.7223  -14.9881
            34  O5a O    21.5912  -16.9503
            35  O1a O    21.3782  -10.5706
            36  N1y N    17.0669  -20.8745
            37  C1y C    17.4882  -22.1093
            38  C5a C    17.0669  -19.5702
            39  C1x C    15.7512  -20.8975
            40  C1x C    16.4378  -22.8998
            41  O5a O    15.9358  -18.9124
            42  C1x C    15.3704  -22.1498
            43  C5a C    18.6194  -22.7615
            44  N1b N    19.7504  -22.1093
            45  O5a O    18.6194  -24.0773
            46  C1c C    20.8873  -22.7615
            47  C5a C    20.8873  -24.0773
            48  N1b N    22.0183  -24.7293
            49  O5a O    19.7504  -24.7293
            50  C1b C    23.1494  -24.0773
            51  C5a C    24.3476  -24.7701
            52  N1a N    25.5589  -24.0719
            53  O5a O    24.3467  -26.1558
            54  C1b C    22.0183  -22.1093
            55  C1b C    23.1494  -22.7615
            56  C1b C    24.2861  -22.1093
            57  N1a N    25.4666  -22.7951
            58  C1b C    28.3892  -19.5702
            59  C8y C    29.5203  -18.9124
            60  C8x C    30.6457  -19.5644
            61  C8x C    29.5145  -17.5966
            62  C8x C    31.7825  -18.9124
            63  C8x C    30.6457  -16.9503
            64  C8y C    31.7825  -17.5966
            65  O2a O    32.9137  -16.9503
            66  C1b C    34.1246  -17.6570
            67  C1a C    35.3433  -16.9613
            68  C1a C    27.3935  -11.6168
BOND        70
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   25  27 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    6  31 1 #Up
            35   17  35 1 #Up
            36   36  37 1
            37   36  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  42 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 2
            49   48  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 2
            53   37  43 1 #Down
            54    1  38 1 #Up
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   46  54 1 #Up
            59   58  59 1
            60   59  60 2
            61   59  61 1
            62   60  62 1
            63   61  63 2
            64   62  64 2
            65   64  65 1
            66   63  64 1
            67   65  66 1
            68   66  67 1
            69   22  58 1 #Up
            70   26  68 1 #Up

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