KEGG   COMPOUND: C07590Help
Entry
C07590                      Compound                               

Name
Rofecoxib
Formula
C17H14O4S
Exact mass
314.0613
Mol weight
314.3557
Structure
Mol fileKCF fileDB search
Remark
Same as: D00568
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
     M01AH02 Rofecoxib
      D00568  Rofecoxib (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS2 (COX2)
     D00568  Rofecoxib (JAN/USAN/INN)
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D00568
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D00568
BRITE hierarchy
Other DBs
CAS: 162011-90-7
PubChem: 9792
ChEBI: 8887
ChEMBL: CHEMBL122
PDB-CCD: RCX[PDBj]
NIKKAJI: J1.041.252H
LinkDB All DBs
KCF data Show

ATOM        22
            1   O7x O    29.9147  -19.5829
            2   C1x C    29.0770  -18.4195
            3   C2y C    27.7739  -18.8384
            4   C2y C    27.7739  -20.2810
            5   C7x C    29.0770  -20.6999
            6   O6a O    29.5424  -22.0030
            7   C8x C    24.1439  -20.9791
            8   C8x C    24.1439  -22.3753
            9   C8x C    25.3539  -23.0734
            10  C8x C    26.5638  -22.3753
            11  C8y C    26.5638  -20.9791
            12  C8x C    25.3539  -20.2810
            13  C8y C    24.1439  -16.7441
            14  C8x C    24.1439  -18.1403
            15  C8x C    25.3539  -18.8384
            16  C8y C    26.5638  -18.1403
            17  C8x C    26.5638  -16.7441
            18  C8x C    25.3539  -16.0460
            19  S4a S    22.9338  -16.0460
            20  O3c O    23.6319  -14.8359
            21  O3c O    22.1892  -17.2560
            22  C1a C    21.6772  -15.3479
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16   3 1
            21   13  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1

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