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- ChemComp-1FL: 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 1FL
NameName: 5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid / Synonyms: Diflunisal
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C13H8F2O3 / Number of atoms: 26 / Formula weight: 250.198 / Formal charge: 0
Others

2bxe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FL / Model coordinates PDB-ID: 2BXE
History
Create componentJul 26, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJul 29, 2013
Modify processing siteJul 29, 2013
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=C(O)c1cc(ccc1O)c2ccc(F)cc2F
CACTVS 3.341OC(=O)c1cc(ccc1O)c2ccc(F)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cc(ccc1O)c2ccc(F)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

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InChIKey

InChI 1.03HUPFGZXOMWLGNK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid
OpenEye OEToolkits 1.5.05-(2,4-difluorophenyl)-2-hydroxy-benzoic acid

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