KEGG   DRUG: SetoperoneHelp
Entry
D02686                      Drug                                   

Name
Setoperone (USAN/INN)
Formula
C21H24FN3O2S
Exact mass
401.1573
Mol weight
401.4976
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01940  Butyrophenone derivative
Efficacy
Antipsychotic
Comment
Butyrophenone derivative
Target
HTR2 [HSA:3356 3357 3358] [KO:K04157]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR2
     D02686  Setoperone (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 86487-64-1
PubChem: 17396855
ChEMBL: CHEMBL2105437
LigandBox: D02686
NIKKAJI: J23.310B
LinkDB All DBs
KCF data Show

ATOM        28
            1   C8x C    15.4000  -14.4200
            2   C8y C    15.4000  -15.8200
            3   C8x C    16.6124  -16.5200
            4   C8x C    17.8249  -15.8200
            5   C8y C    17.8249  -14.4200
            6   C8x C    16.6124  -13.7200
            7   C5a C    19.0624  -13.7200
            8   C1y C    20.2749  -14.4200
            9   C1x C    20.2749  -15.8198
            10  C1x C    21.4873  -16.5198
            11  N1y N    22.6997  -15.8198
            12  C1x C    22.6997  -14.4200
            13  C1x C    21.4873  -13.7200
            14  C1b C    23.8924  -16.5200
            15  C1b C    25.1049  -15.8200
            16  C8y C    26.3173  -16.5200
            17  C8y C    26.3173  -17.9200
            18  N5x N    27.5297  -18.6200
            19  C8y C    28.7422  -17.9200
            20  N4y N    28.7422  -16.5200
            21  C8y C    27.5297  -15.8200
            22  S2x S    30.0737  -18.3526
            23  C1x C    30.8966  -17.2200
            24  C1x C    30.0737  -16.0874
            25  O5x O    27.5297  -14.4201
            26  C1a C    25.1069  -18.6188
            27  O5a O    19.0686  -12.3203
            28  X   F    14.1876  -16.5200
BOND        31
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   21  25 2
            29   17  26 1
            30    7  27 2
            31    2  28 1

» Japanese version   » Back

DBGET integrated database retrieval system