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- ChemComp-DF0: (2-fluorobiphenyl-4-yl)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: DF0
NameName: (2-fluorobiphenyl-4-yl)acetic acid / Synonyms: Des-methylflurbiprofen

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Chemical information

Composition
Formula: C14H11FO2 / Number of atoms: 28 / Formula weight: 230.234 / Formal charge: 0
Others

4fm5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DF0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FM5
History
Create componentJun 29, 2012
Initial releaseAug 24, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / 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 12.01Fc2cc(ccc2c1ccccc1)CC(=O)O
CACTVS 3.370OC(=O)Cc1ccc(c(F)c1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2F)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)Cc1ccc(c(F)c1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2F)CC(=O)O

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InChI

InChI 1.03InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)

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InChIKey

InChI 1.03ZLLZRKQQNGBXRD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-fluorobiphenyl-4-yl)acetic acid
OpenEye OEToolkits 1.7.62-(3-fluoranyl-4-phenyl-phenyl)ethanoic acid

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PDB entries

Showing all 1 items

PDB-4fm5:
X-ray structure of des-methylflurbiprofen bound to murine COX-2

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