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- ChemComp-CEL: 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENE... -

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Basic information

EntryDatabase: PDB chemical components / ID: CEL
NameName: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
Synonyms: CELECOXIB
Commentantiinflammatory, inhibitor*YM

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Chemical information

Composition
Formula: C17H14F3N3O2S / Number of atoms: 40 / Formula weight: 381.372 / Formal charge: 0
Others

1oq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CEL / Model coordinates PDB-ID: 1OQ5
History
Create componentMar 20, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N
CACTVS 3.341Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

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InChIKey

InChI 1.03RZEKVGVHFLEQIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
OpenEye OEToolkits 1.5.04-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

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PDB entries

Showing all 6 items

PDB-1oq5:
CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR

PDB-3kk6:
Crystal Structure of Cyclooxygenase-1 in complex with celecoxib

PDB-3ln1:
Structure of celecoxib bound at the COX-2 active site

PDB-4fim:
Crystal Structure of C-lobe of Bovine lactoferrin Complexed with celecoxib acid at 1.80 A Resolution

PDB-5jw1:
Crystal structure of Celecoxib bound to S121P murine COX-2 mutant

PDB-7zej:
Crystal structure of the human MGC45594 gene product in complex with celecoxib.

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