KEGG   DRUG: Etoricoxib
Entry
D03710                      Drug                                   
Name
Etoricoxib (USAN/INN)
Formula
C18H15ClN2O2S
Exact mass
358.0543
Mol weight
358.8419
Structure
Simcomp
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01922  Selective COX2 inhibitor
   DG01907  Anti-inflammatory drug, coxibs
Remark
Same as: C11718
ATC code: M01AH05
Efficacy
Analgesic, Anti-inflammatory, COX-2 inhibitor
Target
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
Structure map
map07219  Cyclooxygenase inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AH Coxibs
     M01AH05 Etoricoxib
      D03710  Etoricoxib (USAN/INN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
   DG01922  Selective COX2 inhibitor
    DG01907  Anti-inflammatory drug, coxibs
     D03710  Etoricoxib
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS2 (COX2)
     D03710  Etoricoxib (USAN/INN)
Other DBs
CAS: 202409-33-4
PubChem: 17397801
ChEBI: 6339
PDB-CCD: 5CH[PDBj]
LigandBox: D03710
KCF data

ATOM        24
            1   C8y C    34.0368  -17.8232
            2   C8y C    31.5907  -16.4254
            3   C8x C    31.5907  -17.8232
            4   C8x C    32.7788  -18.5221
            5   C8x C    34.0368  -16.4254
            6   C8x C    32.7788  -15.7265
            7   S4a S    30.4025  -15.7265
            8   C1a C    29.1445  -15.0276
            9   O3c O    31.1014  -14.5384
            10  O3c O    29.7036  -16.9146
            11  C8y C    35.2415  -18.5321
            12  C8y C    35.2299  -19.9199
            13  N5x N    36.4346  -20.6289
            14  C8x C    37.6509  -19.9400
            15  C8y C    37.6625  -18.5522
            16  C8x C    36.4578  -17.8433
            17  C8y C    34.0098  -20.6108
            18  C8x C    32.8288  -19.9156
            19  C8x C    31.5424  -20.6043
            20  C8y C    31.6006  -22.0020
            21  N5x N    32.7817  -22.6972
            22  C8x C    33.9979  -22.0086
            23  C1a C    30.3705  -22.6984
            24  X   Cl   38.8982  -17.8528
BOND        26
            1     2   3 2
            2     3   4 1
            3     4   1 2
            4     1   5 1
            5     5   6 2
            6     2   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   12  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   15  24 1

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Ontology (3)   
   KEGG BRITE (3)   
Pathway (1)   
   KEGG PATHWAY (1)   
Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (5)   
   KEGG COMPOUND (1)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   PDB-CCD (1)   
Gene (2)   
   KEGG ORTHOLOGY (1)   
   KEGG GENES (1)   
All databases (13)   

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