KEGG   DRUG: D09797Help
Entry
D09797                      Drug                                   

Name
Cargutocin (INN/JAN)
Formula
C42H65N11O12
Exact mass
915.4814
Mol weight
916.032
Structure
Mol fileKCF fileDB searchJmolKegDraw
Comment
Oxytocin [CPD:C00746] analogue
Target
oxytocin receptor agonist [HSA:5021] [KO:K04229]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Oxytocin
    oxytocin receptor [HSA:5021] [KO:K04229]
     Cargutocin
      D09797  Cargutocin (INN/JAN)
BRITE hierarchy
Other DBs
CAS: 
33605-67-3
PubChem: 
LigandBox: 
KCF data Show

ATOM        65
            1   C8x C    17.3600  -22.4000
            2   C8y C    17.3600  -23.8000
            3   C8x C    18.5500  -24.5000
            4   C8x C    19.8100  -23.8000
            5   C8y C    19.8100  -22.4000
            6   C8x C    18.5500  -21.7000
            7   O1a O    16.1700  -24.5000
            8   C1b C    21.0000  -21.7000
            9   C1y C    22.7500  -22.4000
            10  C5x C    23.9400  -21.7000
            11  N1x N    22.7500  -23.8000
            12  N1x N    25.1300  -22.4000
            13  O5x O    23.9400  -20.3000
            14  C5x C    21.5600  -24.5000
            15  C1x C    21.5600  -25.9000
            16  O5x O    20.3700  -23.8000
            17  C1x C    22.7500  -26.6000
            18  C1x C    22.7500  -28.0000
            19  C1x C    23.9400  -28.7000
            20  C1x C    25.1300  -28.0000
            21  C1y C    26.3200  -28.7000
            22  N1x N    27.5100  -28.0000
            23  C5a C    26.3200  -30.1000
            24  O5a O    25.1300  -30.8000
            25  C5x C    27.5100  -26.6000
            26  O5x O    26.3200  -25.9000
            27  C1y C    28.7000  -25.9000
            28  N1x N    28.7000  -24.5000
            29  C5x C    29.8900  -23.8000
            30  O5x O    31.1500  -24.5000
            31  C1y C    29.8900  -22.4000
            32  N1x N    28.7000  -21.7000
            33  C5x C    27.5100  -22.4000
            34  C1y C    26.3200  -21.7000
            35  O5x O    27.5100  -23.8000
            36  C1c C    26.3200  -20.3000
            37  C1b C    27.5100  -19.6000
            38  C1a C    28.7000  -20.3000
            39  C1a C    25.1300  -19.6000
            40  C1b C    29.9600  -26.6000
            41  C1b C    31.0800  -21.7000
            42  C1b C    32.3400  -22.4000
            43  C5a C    33.5300  -21.6300
            44  N1a N    34.7200  -22.3300
            45  O5a O    33.5300  -20.2300
            46  C5a C    29.9600  -28.0000
            47  N1a N    31.1500  -28.7000
            48  O5a O    28.7700  -28.7000
            49  N1b N    27.5100  -30.8000
            50  C1b C    27.5100  -32.2000
            51  C5a C    26.3200  -32.9000
            52  N1b N    25.0600  -32.2000
            53  O5a O    26.3200  -34.3000
            54  C1c C    23.8700  -32.9700
            55  C5a C    22.6800  -32.2700
            56  C1b C    23.8700  -34.3700
            57  C1c C    22.6800  -35.0700
            58  N1b N    21.4900  -32.9700
            59  O5a O    22.6800  -30.8700
            60  C1b C    20.3000  -32.2700
            61  C5a C    19.1100  -32.9700
            62  N1a N    17.9200  -32.2700
            63  O5a O    19.1100  -34.3700
            64  C1a C    21.4900  -34.3700
            65  C1a C    22.6800  -36.4700
BOND        66
            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 #Up
            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 #Down
            24   23  24 2
            25   22  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 2
            31   29  31 1
            32   31  32 1
            33   32  33 1
            34   34  33 1 #Up
            35   34  12 1
            36   33  35 2
            37   34  36 1
            38   36  37 1
            39   37  38 1
            40   36  39 1 #Up
            41   27  40 1 #Up
            42   31  41 1 #Up
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   43  45 2
            47   40  46 1
            48   46  47 1
            49   46  48 2
            50   23  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   51  53 2
            55   52  54 1
            56   54  55 1
            57   54  56 1 #Up
            58   56  57 1
            59   55  58 1
            60   55  59 2
            61   58  60 1
            62   60  61 1
            63   61  62 1
            64   61  63 2
            65   57  64 1
            66   57  65 1

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