KEGG   COMPOUND: C11718
Entry
C11718                      Compound                               
Name
L791456;
Etoricoxib
Formula
C18H15ClN2O2S
Exact mass
358.0543
Mol weight
358.8419
Structure
Remark
Same as: D03710
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: 13883
ChEBI: 6339
PDB-CCD: 5CH[PDBj]
NIKKAJI: J1.126.176K
KCF data

ATOM        24
            1   C8y C    34.0200  -17.8500
            2   C8y C    31.5700  -16.4500
            3   C8x C    31.5700  -17.8500
            4   C8x C    32.7600  -18.5500
            5   C8x C    34.0200  -16.4500
            6   C8x C    32.7600  -15.7500
            7   S4a S    30.3800  -15.7500
            8   C1a C    29.1200  -15.0500
            9   O3c O    31.0800  -14.5600
            10  O3c O    29.6800  -16.9400
            11  C8y C    35.2100  -18.5500
            12  C8y C    35.2100  -19.9500
            13  N5x N    36.4000  -20.6500
            14  C8x C    37.6600  -19.9500
            15  C8y C    37.6600  -18.5500
            16  C8x C    36.4700  -17.8500
            17  C8y C    34.0200  -20.5800
            18  C8x C    32.8300  -19.9500
            19  C8x C    31.5700  -20.5800
            20  C8y C    31.5700  -21.9800
            21  N5x N    32.7600  -22.6800
            22  C8x C    34.0200  -21.9800
            23  C1a C    30.3800  -22.6800
            24  X   Cl   38.9200  -17.8500
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

» Japanese version

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Drug (1)   
   KEGG DRUG (1)   
Chemical substance (5)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   NIKKAJI (1)   
   PDB-CCD (1)   
All databases (6)   

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