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- ChemComp-63X: Mofezolac -

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Basic information

EntryDatabase: PDB chemical components / ID: 63X
NameName: Mofezolac
Synonyms: [3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C19H17NO5 / Number of atoms: 42 / Formula weight: 339.342 / Formal charge: 0
Others

5wbe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WBE
History
Create componentJan 22, 2016
Modify nameJun 29, 2017
Initial releaseJul 26, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01c3(OC)ccc(c2c(CC(O)=O)onc2c1ccc(OC)cc1)cc3
CACTVS 3.385COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)CC(=O)O

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InChI

InChI 1.03InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)

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InChIKey

InChI 1.03DJEIHHYCDCTAAH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
OpenEye OEToolkits 2.0.62-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5wbe:
COX-1:MOFEZOLAC COMPLEX STRUCTURE

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