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- ChemComp-949: 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 949
NameName: 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
Synonyms: Polmacoxib
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C18H16FNO4S / Number of atoms: 41 / Formula weight: 361.387 / Formal charge: 0
Others

5gmm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 949 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GMM
History
Create componentJul 22, 2016
Initial releaseMay 24, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / 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

CACTVS 3.385CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.5CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3cccc(c3)F)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.5CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3cccc(c3)F)C

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InChI

InChI 1.03InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)

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InChIKey

InChI 1.03IJWPAFMIFNSIGD-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5gmm:
Crystal structure of human Carbonic anhydrase I in complex with polmacoxib

PDB-5gmn:
Crystal structure of human carbonic anhydrase II in complex with polmacoxib

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