KEGG   DRUG: D09994Help
Entry
D09994                      Drug                                   

Name
Selexipag (JAN/USAN/INN)
Formula
C26H32N4O4S
Exact mass
496.2144
Mol weight
496.6217
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of pulmonary arterial hypertension
Target
prostaglandin I2 (prostacyclin) receptor agonist [HSA:5739] [KO:K04263]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Prostacyclin
    prostaglandin I2 receptor
     Selexipag
      D09994  Selexipag (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
475086-01-2
PubChem: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        35
            1   C8y C    11.7600  -18.3400
            2   C8y C    11.7600  -19.7400
            3   N5x N    12.9724  -20.4400
            4   C8x C    14.1849  -19.7400
            5   C8y C    14.1849  -18.3400
            6   N5x N    12.9724  -17.6400
            7   C8y C    10.5476  -17.6400
            8   C8y C    10.5476  -20.4400
            9   C8x C    10.5476  -16.2402
            10  C8x C     9.3351  -15.5402
            11  C8x C     8.1227  -16.2402
            12  C8x C     8.1227  -17.6400
            13  C8x C     9.3351  -18.3400
            14  C8x C     9.3521  -19.7496
            15  C8x C     8.1396  -20.4495
            16  C8x C     8.1394  -21.8495
            17  C8x C     9.3349  -22.5399
            18  C8x C    10.5474  -21.8400
            19  N1c N    15.4160  -17.6290
            20  C1b C    16.6212  -18.3247
            21  C1c C    15.4157  -16.2401
            22  C1a C    14.1914  -15.5334
            23  C1a C    16.6162  -15.5466
            24  C1b C    17.8035  -17.6419
            25  C1b C    18.9975  -18.3312
            26  C1b C    20.1854  -17.6452
            27  O2a O    21.3765  -18.3329
            28  C1b C    22.5659  -17.6461
            29  C5a C    23.7562  -18.3334
            30  N1b N    24.9461  -17.6463
            31  S4a S    26.1362  -18.3335
            32  O5a O    23.7564  -19.7398
            33  C1a C    27.3486  -19.0335
            34  O3c O    25.4271  -19.5621
            35  O3c O    26.8265  -17.1373
BOND        37
            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     1   7 1
            8     2   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    7  13 1
            15    8  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    8  18 1
            21    5  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 1
            25   21  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   29  32 2
            35   31  33 1
            36   31  34 2
            37   31  35 2

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