KEGG   COMPOUND: C21552
Entry
C21552                      Compound                               

Name
Valdecoxib
Formula
C16H14N2O3S
Exact mass
314.0725
Mol weight
314.359
Structure
Remark
Same as: D02709
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
     M01AH03 Valdecoxib
      D02709  Valdecoxib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS2 (COX2)
     D02709  Valdecoxib (USAN/INN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D02709
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02709
Prodrugs [br08324.html]
 D02709
Other DBs
CAS: 181695-72-7
PubChem: 336445190
ChEMBL: CHEMBL865
PDB-CCD: COX[PDBj]
LinkDB
KCF data

ATOM        22
            1   C8y C    16.9656  -13.9469
            2   C8x C    16.9656  -15.3495
            3   C8x C    18.1802  -16.0508
            4   C8y C    19.3950  -15.3495
            5   C8x C    19.3950  -13.9469
            6   C8x C    18.1802  -13.2456
            7   C8y C    20.6283  -16.0618
            8   C8x C    18.1802  -17.4532
            9   C8x C    16.9487  -18.1644
            10  C8x C    16.9489  -19.5670
            11  C8x C    18.1637  -20.2682
            12  C8x C    19.3952  -19.5570
            13  C8y C    19.3950  -18.1544
            14  C8y C    20.6281  -17.4419
            15  N5x N    21.9408  -17.8686
            16  O2x O    22.7522  -16.7522
            17  C8y C    21.9411  -15.6355
            18  C1a C    22.3766  -14.2955
            19  S4a S    15.7734  -13.2456
            20  N1a N    14.5812  -12.5444
            21  O3c O    16.4692  -12.0279
            22  O3c O    15.0775  -14.4633
BOND        24
            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     4   7 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 2
            14   13  14 1
            15   14   7 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19    7  17 2
            20   17  18 1
            21    1  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 2

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