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- ChemComp-FLR: (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FLR
NameName: (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid / Synonyms: Flurbirprofen, R-form
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C15H13FO2 / Number of atoms: 31 / Formula weight: 244.261 / Formal charge: 0
Others

3r94

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: FLR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R94
History
Create componentMar 29, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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

CACTVS 3.370C[CH](C(O)=O)c1ccc(c(F)c1)c2ccccc2
OpenEye OEToolkits 1.7.0CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](C(O)=O)c1ccc(c(F)c1)c2ccccc2
OpenEye OEToolkits 1.7.0C[C@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1

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InChIKey

InChI 1.03SYTBZMRGLBWNTM-SNVBAGLBSA-N

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PDB entries

Showing all 3 items

PDB-3r94:
AKR1C3 complex with flurbiprofen

PDB-3rr3:
Structure of (R)-flurbiprofen bound to mCOX-2

PDB-7euv:
X-ray structure of high-strength hydrogel-grown FABP3 crystal soaked in 50% DMSO solution containing Flurbiprofen

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