KEGG   DRUG: D07229Help
Entry
D07229                      Drug                                   

Name
Carbetocin (INN/BAN);
Duratocin (TN)
Formula
C45H69N11O12S
Exact mass
987.4848
Mol weight
988.1609
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Oxytocic
Remark
Same as: 
ATC code: 
Comment
Oxytocin [CPD:C00746] analogue
Target
oxytocin receptor agonist [HSA:5021] [KO:K04229]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H01 PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
   H01B POSTERIOR PITUITARY LOBE HORMONES
    H01BB Oxytocin and analogues
     H01BB03 Carbetocin
      D07229  Carbetocin (INN/BAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Oxytocin
    oxytocin receptor
     Carbetocin
      D07229  Carbetocin (INN/BAN)
BRITE hierarchy
Other DBs
CAS: 
37025-55-1
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        69
            1   C8x C    26.1800  -16.5200
            2   C8y C    26.1800  -17.9200
            3   C8x C    27.3700  -18.6200
            4   C8x C    28.6300  -17.9200
            5   C8y C    28.6300  -16.5200
            6   C8x C    27.3700  -15.8200
            7   O2a O    24.9900  -18.6200
            8   C1b C    29.8200  -15.8200
            9   C1y C    31.5700  -16.5200
            10  C5x C    32.7600  -15.8200
            11  N1x N    31.5700  -17.9200
            12  N1x N    33.9500  -16.5200
            13  O5x O    32.7600  -14.4200
            14  C5x C    30.3800  -18.6200
            15  C1x C    30.3800  -20.0200
            16  O5x O    29.1900  -17.9200
            17  C1x C    31.5700  -20.7200
            18  C1x C    31.5700  -22.1200
            19  S2x S    32.7600  -22.8200
            20  C1x C    33.9500  -22.1200
            21  C1y C    35.1400  -22.8200
            22  N1x N    36.3300  -22.1200
            23  C5a C    35.1400  -24.2200
            24  O5a O    33.9500  -24.9200
            25  N1y N    36.3300  -24.9200
            26  C1y C    36.3300  -26.3200
            27  C1x C    37.6600  -26.7400
            28  C1x C    38.5000  -25.6200
            29  C1x C    37.6600  -24.5000
            30  C5a C    35.2100  -27.1600
            31  N1b N    33.9500  -26.6000
            32  O5a O    35.2100  -28.5600
            33  C5a C    31.5700  -26.6000
            34  C1c C    32.7600  -27.3000
            35  N1b N    30.3800  -27.3000
            36  O5a O    31.5700  -25.2000
            37  C1b C    29.1900  -26.6000
            38  C5a C    28.0000  -27.3000
            39  N1a N    26.8100  -26.6000
            40  O5a O    28.0000  -28.7000
            41  C5x C    36.3300  -20.7200
            42  O5x O    35.1400  -20.0200
            43  C1y C    37.5200  -20.0200
            44  N1x N    37.5200  -18.6200
            45  C5x C    38.7100  -17.9200
            46  O5x O    39.9700  -18.6200
            47  C1y C    38.7100  -16.5200
            48  N1x N    37.5200  -15.8200
            49  C5x C    36.3300  -16.5200
            50  C1y C    35.1400  -15.8200
            51  O5x O    36.3300  -17.9200
            52  C1c C    35.1400  -14.4200
            53  C1b C    36.3300  -13.7200
            54  C1a C    37.5200  -14.4200
            55  C1a C    33.9500  -13.7200
            56  C1b C    39.9000  -15.8200
            57  C1b C    41.1600  -16.5200
            58  C5a C    42.3500  -15.7500
            59  N1a N    43.5400  -16.4500
            60  O5a O    42.3500  -14.3500
            61  C1b C    32.7600  -28.7000
            62  C1c C    31.5700  -29.4000
            63  C1a C    30.3800  -28.7000
            64  C1a C    31.5700  -30.8000
            65  C1a C    23.7719  -17.9299
            66  C1b C    38.7353  -20.7151
            67  C5a C    38.7411  -22.1197
            68  N1a N    39.9329  -22.8015
            69  O5a O    37.5084  -22.8384
BOND        71
            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     2   7 1
            8     5   8 1
            9     9   8 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 2
            14   11  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1
            32   30  31 1
            33   30  32 2
            34   33  34 1
            35   34  31 1
            36   33  35 1
            37   33  36 2
            38   35  37 1
            39   37  38 1
            40   38  39 1
            41   38  40 2
            42   22  41 1
            43   41  42 2
            44   41  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 2
            48   45  47 1
            49   47  48 1
            50   48  49 1
            51   50  49 1
            52   50  12 1
            53   49  51 2
            54   50  52 1
            55   52  53 1
            56   53  54 1
            57   52  55 1
            58   47  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   58  60 2
            63   34  61 1
            64   61  62 1
            65   62  63 1
            66   62  64 1
            67    7  65 1
            68   43  66 1
            69   66  67 1
            70   67  68 1
            71   67  69 2

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