KEGG   COMPOUND: C07246
Entry
C07246                      Compound                               
Name
Sertraline
Formula
C17H17Cl2N
Exact mass
305.0738
Mol weight
306.2296
Structure
Remark
Same as: D02360
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N06 PSYCHOANALEPTICS
   N06A ANTIDEPRESSANTS
    N06AB Selective serotonin reuptake inhibitors
     N06AB06 Sertraline
      D02360  Sertraline (INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01659  Selective serotonin reuptake inhibitor (SSRI)
   DG00945  Sertraline
    D02360  Sertraline
 Metabolizing enzyme substrate
  DG02919  CYP2B6 substrate
   DG00945  Sertraline
    D02360  Sertraline
  DG01642  CYP2C9 substrate
   DG00945  Sertraline
    D02360  Sertraline
  DG01639  CYP2C19 substrate
   DG00945  Sertraline
    D02360  Sertraline
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00945  Sertraline
     D02360  Sertraline
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC6
    SLC6A4 (HTT)
     D02360  Sertraline (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02360
Other DBs
CAS: 79617-96-2
PubChem: 9455
ChEBI: 9123
PDB-CCD: SRE[PDBj]
NIKKAJI: J33.072H
LinkDB
KCF data

ATOM        20
            1   C8y C    23.6029  -16.1311
            2   C1y C    24.8135  -16.8412
            3   C8y C    23.6087  -14.7342
            4   C8x C    22.4039  -16.8355
            5   C8y C    24.8078  -18.2381
            6   C1x C    26.0300  -16.1428
            7   C1y C    24.8252  -14.0416
            8   C8x C    22.4039  -14.0357
            9   C8x C    21.1874  -16.1311
            10  C8x C    23.5970  -18.9249
            11  C8x C    26.0241  -18.9366
            12  C1x C    26.0357  -14.7401
            13  N1b N    24.8309  -12.6388
            14  C8x C    21.1874  -14.7342
            15  C8y C    23.5913  -20.3276
            16  C8x C    26.0183  -20.3392
            17  C1a C    26.0474  -11.9404
            18  C8y C    24.8019  -21.0319
            19  X   Cl   22.3748  -21.0260
            20  X   Cl   24.7961  -22.4346
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   18  20 1
            20    7  12 1
            21    9  14 2
            22   16  18 1

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