KEGG   DRUG: D10186Help
Entry
D10186                      Drug                                   

Name
Bitopertin (JAN/USAN);
Paliflutine
Formula
C21H20F7N3O4S
Exact mass
543.1063
Mol weight
543.455
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of schizophrenia
Target
glycine transporter type 1 (GlyT1) inhibitor [HSA:6536] [KO:K05038]
Brite
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC6
    SLC6A9 (glycine transporter type 1) (GlyT1) [HSA:6536] [KO:K05038]
     Bitopertin
      D10186  Bitopertin (USAN)
BRITE hierarchy
Other DBs
CAS: 
845614-11-1
PubChem: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        36
            1   C8y C    17.5701  -21.1402
            2   C8x C    17.5701  -22.5402
            3   C8x C    18.7825  -23.2402
            4   C8y C    19.9950  -22.5402
            5   C8y C    19.9950  -21.1402
            6   C8x C    18.7825  -20.4402
            7   S4a S    16.3577  -20.4402
            8   C1a C    15.1622  -21.1306
            9   C5a C    21.2262  -20.4292
            10  N1y N    22.4314  -21.1249
            11  C1x C    22.4318  -22.5398
            12  C1x C    23.6444  -23.2395
            13  N1y N    24.8567  -22.5391
            14  C1x C    24.8562  -21.1241
            15  C1x C    23.6436  -20.4245
            16  C8y C    26.0649  -23.2362
            17  N5x N    26.0654  -24.6400
            18  C8x C    27.2781  -25.3396
            19  C8y C    28.4903  -24.6392
            20  C8x C    28.4898  -23.2354
            21  C8y C    27.2771  -22.5358
            22  C1d C    29.7033  -25.3390
            23  X   F    30.4033  -24.1265
            24  X   F    29.0033  -26.5514
            25  X   F    30.9158  -26.0390
            26  X   F    27.2767  -21.1404
            27  O3c O    17.0577  -19.2278
            28  O3c O    15.6577  -19.2278
            29  O5a O    21.2259  -19.0403
            30  O2a O    21.2262  -23.2512
            31  C1c C    21.2262  -24.6512
            32  C1a C    20.5261  -25.8637
            33  C1d C    22.2162  -25.6412
            34  X   F    23.1827  -26.6076
            35  X   F    23.2061  -24.6512
            36  X   F    21.2262  -26.6311
BOND        38
            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     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
            28   21  26 1
            29    7  27 2
            30    7  28 2
            31    9  29 2
            32    4  30 1
            33   30  31 1
            34   31  32 1 #Down
            35   31  33 1
            36   33  34 1
            37   33  35 1
            38   33  36 1

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