KEGG   COMPOUND: C07589Help
Entry
C07589                      Compound                               

Name
Celecoxib
Formula
C17H14F3N3O2S
Exact mass
381.0759
Mol weight
381.3722
Structure
Mol fileKCF fileDB search
Remark
Same as: D00567
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX33 Celecoxib
      D00567  Celecoxib (JAN/USAN/INN) <JP/US>
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AH Coxibs
     M01AH01 Celecoxib
      D00567  Celecoxib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Analgesics
  Nonsteroidal Anti-inflammatory Drugs
   Celecoxib
    D00567  Celecoxib (JAN/USAN/INN)
 Anti-inflammatory Agents
  Nonsteroidal Anti-inflammatory Drugs
   Celecoxib
    D00567  Celecoxib (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   114  Antipyretics and analgesics, anti-inflammatory agents
    1149  Others
     D00567  Celecoxib (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS2 (COX2)
     D00567  Celecoxib (JAN/USAN/INN) <JP/US>
Drug classes of therapeutic agents [br08360.html]
 Antirheumatic and antigout agents
  D00567
 Anesthetics, analgesics and anti-inflammatory drugs
  D00567
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00567
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and germline mutations
  D00567
BRITE hierarchy
Other DBs
CAS: 169590-42-5
PubChem: 9791
ChEBI: 41423
ChEMBL: CHEMBL118
PDB-CCD: CEL[PDBj]
NIKKAJI: J833.239H
LinkDB All DBs
KCF data Show

ATOM        26
            1   C8y C    23.9550  -17.9615
            2   C1d C    25.3545  -17.9615
            3   N5x N    23.0687  -16.8419
            4   N4y N    21.7625  -17.2618
            5   C8y C    21.7625  -18.6613
            6   C8x C    23.0687  -19.0811
            7   X   F    25.3545  -19.3610
            8   X   F    26.7540  -17.9615
            9   X   F    25.3545  -16.5620
            10  C8y C    18.1237  -15.1625
            11  C8x C    18.1237  -16.5620
            12  C8x C    19.3366  -17.2618
            13  C8y C    20.5496  -16.5620
            14  C8x C    20.5496  -15.1625
            15  C8x C    19.3366  -14.4628
            16  C8x C    18.1237  -19.3610
            17  C8y C    18.1237  -20.7606
            18  C8x C    19.3366  -21.4603
            19  C8x C    20.5496  -20.7606
            20  C8y C    20.5496  -19.3610
            21  C8x C    19.3366  -18.6613
            22  C1a C    16.9109  -21.4603
            23  S4a S    16.9109  -14.4628
            24  O3c O    17.6106  -13.2498
            25  O3c O    16.2111  -15.6756
            26  N1a N    15.6979  -13.7630
BOND        28
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     2   8 1
            9     2   9 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   20   5 1
            24   17  22 1
            25   10  23 1
            26   23  24 2
            27   23  25 2
            28   23  26 1

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