KEGG   DRUG: D08987Help
Entry
D08987                      Drug                                   

Name
Rivanicline galactarate (USAN)
Formula
(C10H14N2)2. C6H10O8
Exact mass
534.269
Mol weight
534.6019
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of ulcerative colitis [nicotinic receptor agonist]
Target
nicotinic cholinergic receptor alpha4beta2 partial agonist [HSA:1137 1141] [KO:K04806 K04813]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  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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