KEGG   DRUG: Regrelor disodiumHelp
Entry
D08983                      Drug                                   

Name
Regrelor disodium (USAN)
Formula
C22H23N6O8P. 2Na
Exact mass
576.111
Mol weight
576.4067
Structure
Mol fileKCF fileDB search
Class
Cardiovascular agent
 DG01809  P2Y12 receptor antagonist
Efficacy
Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
Comment
prevent of thrombosis and resulting complications
Target
P2RY12 [HSA:64805] [KO:K04298]
  Pathway
hsa04611  Platelet activation
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Purine / pyrimidine
    P2RY12
     D08983  Regrelor disodium (USAN)
BRITE hierarchy
Other DBs
CAS: 676251-22-2
PubChem: 96025666
ChEMBL: CHEMBL261244
LigandBox: D08983
LinkDB All DBs
KCF data Show

ATOM        39
            1   C1y C    18.9700  -13.2300
            2   C1y C    18.9700  -14.6300
            3   C1y C    17.6400  -15.0500
            4   O2x O    16.8000  -13.9300
            5   C1y C    17.6400  -12.8100
            6   O2x O    20.3000  -12.8100
            7   C1y C    21.1400  -13.9300
            8   O2x O    20.3000  -15.0500
            9   N4y N    17.2200  -16.3800
            10  C1b C    17.2200  -11.4800
            11  C8x C    17.9900  -17.5000
            12  N5x N    17.2200  -18.6900
            13  C8y C    15.8900  -18.2700
            14  C8y C    15.8900  -16.8000
            15  C8y C    14.6300  -18.9700
            16  N5x N    13.4400  -18.2700
            17  C8x C    13.4400  -16.8000
            18  N5x N    14.6300  -16.1000
            19  N1b N    14.6300  -20.3000
            20  C5a C    13.4400  -21.0000
            21  N1b N    12.1800  -20.3000
            22  O5a O    13.4400  -22.4000
            23  C1b C    10.9900  -21.0000
            24  C1a C     9.8000  -20.3000
            25  C2b C    22.5400  -13.9300
            26  C2b C    23.2400  -12.7400
            27  C8y C    24.6400  -12.7400
            28  C8x C    25.3400  -11.5500
            29  C8x C    26.7400  -11.5500
            30  C8x C    27.4400  -12.7400
            31  C8x C    26.7400  -13.9300
            32  C8x C    25.3400  -13.9300
            33  O2b O    15.8200  -11.2000
            34  P1b P    14.8400  -12.2500
            35  O1c O    13.7200  -13.3700 #-
            36  O1c O    15.8900  -13.2300
            37  O1c O    13.8600  -11.2700 #-
            38  Z   Na   11.3400  -11.2700 #+
            39  Z   Na   11.4100  -13.3700 #+
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    3   9 1 #Down
            11    5  10 1 #Down
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   13  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   14  18 2
            22   15  19 1
            23   19  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28    7  25 1 #Down
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   10  33 1
            38   33  34 1
            39   34  35 1
            40   34  36 2
            41   34  37 1

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