KEGG   DRUG: Epelsiban besylateHelp
Entry
D10118                      Drug                                   

Name
Epelsiban besylate (USAN)
Formula
C30H38N4O4. C6H6O3S
Exact mass
676.2931
Mol weight
676.8222
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Chemical group: 
Activity
Oxytocin antagonist for the treatment of premature ejaculation
Target
oxytocin receptor [HSA:5021] [KO:K04229]
  Pathway
Calcium signaling pathway
Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Oxytocin
    oxytocin receptor
     Epelsiban
      D10118  Epelsiban besylate (USAN)
BRITE hierarchy
Other DBs
CAS: 
1159097-48-9
PubChem: 
LigandBox: 
KCF data Show

ATOM        48
            1   N1y N    16.8700  -20.1600
            2   C1x C    16.8700  -21.5600
            3   C1x C    18.1300  -22.2600
            4   O2x O    19.3200  -21.5600
            5   C1x C    19.3200  -20.1600
            6   C1x C    18.1300  -19.4600
            7   C5a C    15.6800  -19.4600
            8   C1c C    14.4900  -20.1600
            9   O5a O    15.6800  -18.0600
            10  N1y N    13.3000  -19.4600
            11  C8y C    14.4900  -21.8400
            12  C5x C    12.1100  -20.1600
            13  C1y C    10.9200  -19.4600
            14  O5x O    12.1100  -21.5600
            15  C1y C    13.3000  -18.0600
            16  C1y C     9.7300  -20.1600
            17  N1x N    10.9200  -18.0600
            18  C5x C    12.1100  -17.3600
            19  O5x O    12.1100  -15.9600
            20  C1c C    14.0000  -16.8700
            21  C1b C    15.4000  -16.8700
            22  C1a C    16.1000  -15.6800
            23  C1a C    14.0000  -15.4700
            24  C8y C    13.3000  -22.5400
            25  N5x N    13.3000  -23.9400
            26  C8y C    14.4900  -24.6400
            27  C8x C    15.6800  -23.9400
            28  C8x C    15.6800  -22.5400
            29  C1a C    11.9000  -22.5400
            30  C1a C    14.4900  -26.0400
            31  C1x C     8.4700  -19.6000
            32  C8y C     7.5600  -20.6500
            33  C8y C     8.2600  -21.8400
            34  C1x C     9.5900  -21.5600
            35  C8x C     6.1600  -20.6500
            36  C8x C     5.4600  -21.8400
            37  C8x C     6.1600  -23.0300
            38  C8x C     7.5600  -23.0300
            39  C8x C    21.2100  -21.6300
            40  C8x C    21.2100  -23.0300
            41  C8x C    22.4224  -23.7300
            42  C8x C    23.6349  -23.0300
            43  C8x C    23.6349  -21.6300
            44  C8y C    22.4224  -20.9300
            45  S4a S    22.4224  -19.5302
            46  O1d O    23.8224  -19.5302
            47  O1d O    21.0224  -19.5302
            48  O1d O    22.4224  -18.1302
BOND        52
            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     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    8  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   10  15 1
            16   13  16 1 #Up
            17   13  17 1
            18   17  18 1
            19   15  18 1
            20   18  19 2
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1 #Up
            25   11  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   11  28 1
            31   24  29 1
            32   26  30 1
            33   16  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   16  34 1
            38   32  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   33  38 2
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   39  44 1
            49   44  45 1
            50   45  46 2
            51   45  47 2
            52   45  48 1

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