KEGG   DRUG: D08986Help
Entry
D08986                      Drug                                   

Name
Retosiban (USAN)
Formula
C27H34N4O5
Exact mass
494.2529
Mol weight
494.5827
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Oxytocin receptor antagonist for delaying preterm birth
Target
oxytocin receptor antagonist [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
     Retosiban
      D08986  Retosiban (USAN)
BRITE hierarchy
Other DBs
CAS: 
820957-38-8
PubChem: 
LigandBox: 
KCF data Show

ATOM        36
            1   N1x N    25.1966  -13.8565
            2   C1y C    25.1966  -15.2562
            3   C5x C    26.4087  -15.9560
            4   N1y N    27.6210  -15.2562
            5   C1y C    27.6210  -13.8565
            6   C5x C    26.4087  -13.1566
            7   O5x O    26.4087  -11.7571
            8   O5x O    26.4087  -17.3555
            9   C1y C    23.9844  -15.9560
            10  C1x C    22.7245  -15.3950
            11  C8y C    21.8016  -16.4198
            12  C8y C    22.4910  -17.6143
            13  C1x C    23.8401  -17.3277
            14  C8x C    20.4019  -16.4196
            15  C8x C    19.7018  -17.6318
            16  C8x C    20.3914  -18.8262
            17  C8x C    21.7911  -18.8264
            18  C1c C    28.8518  -15.9670
            19  C5a C    30.0567  -15.2715
            20  C8y C    28.8515  -17.3556
            21  N5x N    27.7087  -18.1857
            22  C8y C    28.1449  -19.5291
            23  O2x O    29.5574  -19.5293
            24  C8x C    29.9940  -18.1861
            25  C1a C    27.3208  -20.6631
            26  C1c C    28.6106  -12.8668
            27  C1b C    29.9794  -13.2334
            28  C1a C    30.9602  -12.2521
            29  C1a C    28.6019  -11.3879
            30  O5a O    30.0572  -13.8569
            31  N1y N    31.2387  -15.9543
            32  C1x C    31.2384  -17.3555
            33  C1x C    32.4504  -18.0557
            34  O2x O    33.6628  -17.3561
            35  C1x C    33.6631  -15.9548
            36  C1x C    32.4510  -15.2547
BOND        40
            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     6   7 2
            8     3   8 2
            9     2   9 1 #Up
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 1 #Up
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   20  24 2
            28   22  25 1
            29    5  26 1
            30   26  27 1
            31   27  28 1
            32   26  29 1 #Up
            33   19  30 2
            34   19  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   31  36 1

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