KEGG   DRUG: D07228Help
Entry
D07228                      Drug                                   

Name
Demoxytocin (INN)
Formula
C43H65N11O12S2
Exact mass
991.4256
Mol weight
992.1727
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Oxytocic
Remark
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
     H01BB01 Demoxytocin
      D07228  Demoxytocin (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Oxytocin
    oxytocin receptor [HSA:5021] [KO:K04229]
     Demoxytocin [ATC:H01BB01]
      D07228  Demoxytocin (INN)
BRITE hierarchy
Other DBs
CAS: 
113-78-0
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        68
            1   C8x C    28.3500  -17.2900
            2   C8y C    28.3500  -18.6900
            3   C8x C    29.5400  -19.3900
            4   C8x C    30.8000  -18.6900
            5   C8y C    30.8000  -17.2900
            6   C8x C    29.5400  -16.5900
            7   O1a O    27.1600  -19.3900
            8   C1b C    31.9900  -16.5900
            9   C1y C    33.7400  -17.2900
            10  C5x C    34.9300  -16.5900
            11  N1x N    33.7400  -18.6900
            12  N1x N    36.1200  -17.2900
            13  O5x O    34.9300  -15.1900
            14  C5x C    32.5500  -19.3900
            15  C1x C    32.5500  -20.7900
            16  O5x O    31.3600  -18.6900
            17  C1x C    33.7400  -21.4900
            18  S3x S    33.7400  -22.8900
            19  S3x S    34.9300  -23.5900
            20  C1x C    36.1200  -22.8900
            21  C1y C    37.3100  -23.5900
            22  N1x N    38.5000  -22.8900
            23  C5a C    37.3100  -24.9900
            24  O5a O    36.1200  -25.6900
            25  N1y N    38.5000  -25.6900
            26  C1y C    38.5000  -27.0900
            27  C1x C    39.8300  -27.5100
            28  C1x C    40.6700  -26.3900
            29  C1x C    39.8300  -25.2700
            30  C5a C    37.3800  -27.9300
            31  N1b N    36.1200  -27.3700
            32  O5a O    37.3800  -29.3300
            33  C5a C    33.7400  -27.3700
            34  C1c C    34.9300  -28.0700
            35  N1b N    32.5500  -28.0700
            36  O5a O    33.7400  -25.9700
            37  C1b C    31.3600  -27.3700
            38  C5a C    30.1700  -28.0700
            39  N1a N    28.9800  -27.3700
            40  O5a O    30.1700  -29.4700
            41  C5x C    38.5000  -21.4900
            42  O5x O    37.3100  -20.7900
            43  C1y C    39.6900  -20.7900
            44  N1x N    39.6900  -19.3900
            45  C5x C    40.8800  -18.6900
            46  O5x O    42.1400  -19.3900
            47  C1y C    40.8800  -17.2900
            48  N1x N    39.6900  -16.5900
            49  C5x C    38.5000  -17.2900
            50  C1y C    37.3100  -16.5900
            51  O5x O    38.5000  -18.6900
            52  C1c C    37.3100  -15.1900
            53  C1b C    38.5000  -14.4900
            54  C1a C    39.6900  -15.1900
            55  C1a C    36.1200  -14.4900
            56  C1b C    40.9500  -21.4900
            57  C1b C    42.0700  -16.5900
            58  C1b C    43.3300  -17.2900
            59  C5a C    44.5200  -16.5200
            60  N1a N    45.7100  -17.2200
            61  O5a O    44.5200  -15.1200
            62  C5a C    40.9500  -22.8900
            63  N1a N    42.1400  -23.5900
            64  O5a O    39.7600  -23.5900
            65  C1b C    34.9300  -29.4700
            66  C1c C    33.7176  -30.1700
            67  C1a C    32.5221  -29.4796
            68  C1a C    33.7175  -31.5698
BOND        70
            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   43  56 1
            59   47  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   59  61 2
            64   56  62 1
            65   62  63 1
            66   62  64 2
            67   34  65 1
            68   65  66 1
            69   66  67 1
            70   66  68 1

» Japanese version   » Back

DBGET integrated database retrieval system