KEGG   DRUG: Rivanicline galactarateHelp
Entry
D08987                      Drug                                   

Name
Rivanicline galactarate (USAN)
Formula
(C10H14N2)2. C6H10O8
Exact mass
534.269
Mol weight
534.6019
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Neuropsychiatric agent
 DG01571  Nicotinic cholinergic receptor partial agonist
Activity
Anti-inflammatory (ulcerative colitis), Nicotinic acetylcholine receptor partial agonist
Comment
Treatment of ulcerative colitis
Target
CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
  Pathway
Neuroactive ligand-receptor interaction
Cholinergic synapse
Brite
Target-based classification of drugs [BR:br08310]
 Ion channels
  Cys-loop superfamily
   Acetylcholine (nicotinic)
    alpha4beta2 nicotinic receptor
     Rivanicline
      D08987  Rivanicline galactarate (USAN)
BRITE hierarchy
Other DBs
CAS: 
675132-86-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        38
            1   O6a O    33.9422  -14.2062
            2   C6a C    32.7524  -14.9060
            3   C1c C    31.4927  -14.2062
            4   O6a O    32.7524  -16.3057
            5   C1c C    30.3030  -14.9060
            6   O1a O    31.4927  -12.8065
            7   C1c C    29.1132  -14.2062
            8   O1a O    30.3030  -16.3057
            9   C1c C    27.8535  -14.9060
            10  O1a O    29.1132  -12.8065
            11  C6a C    26.6638  -14.2062
            12  O1a O    27.8535  -16.3057
            13  O6a O    25.4740  -14.9060
            14  O6a O    26.6638  -12.8065
            15  N5x N    11.5471  -14.8360
            16  C8x C    11.5471  -16.2357
            17  C8x C    12.7592  -16.9356
            18  C8x C    13.9715  -16.2357
            19  C8y C    13.9715  -14.8360
            20  C8x C    12.7592  -14.1362
            21  C2b C    15.2087  -14.1362
            22  C2b C    16.4209  -14.8360
            23  C1b C    17.6331  -14.1362
            24  C1b C    18.8452  -14.8360
            25  N1b N    20.0574  -14.1362
            26  C1a C    21.2696  -14.8360
            27  N5x N    11.5471  -14.8360
            28  C8x C    11.5471  -16.2357
            29  C8x C    12.7592  -16.9356
            30  C8x C    13.9715  -16.2357
            31  C8y C    13.9715  -14.8360
            32  C8x C    12.7592  -14.1362
            33  C2b C    15.2087  -14.1362
            34  C2b C    16.4209  -14.8360
            35  C1b C    17.6331  -14.1362
            36  C1b C    18.8452  -14.8360
            37  N1b N    20.0574  -14.1362
            38  C1a C    21.2696  -14.8360
BOND        37
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1 #Up
            6     5   7 1
            7     5   8 1 #Up
            8     7   9 1
            9     7  10 1 #Down
            10    9  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 2
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   27  28 2
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   31  32 2
            31   27  32 1
            32   31  33 1
            33   33  34 2
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
BRACKET     1    10.8500  -17.7100   10.8500  -12.2500
            1    23.0300  -12.2500   23.0300  -17.7100
            1  2
 ORIGINAL  1   15  16  17  18  19  20  21  22  23  24  25  26
 REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38

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