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- ChemComp-FBC: 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: FBC
NameName: 3',5'-difluorobiphenyl-4-carboxylic acid

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Chemical information

Composition
Formula: C13H8F2O2 / Number of atoms: 25 / Formula weight: 234.198 / Formal charge: 0
Others

2b9a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FBC / Model coordinates PDB-ID: 2B9A
History
Create componentOct 13, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Fc2cc(c1ccc(C(=O)O)cc1)cc(F)c2
CACTVS 3.341OC(=O)c1ccc(cc1)c2cc(F)cc(F)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc(cc(c2)F)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(cc1)c2cc(F)cc(F)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc(cc(c2)F)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)

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InChIKey

InChI 1.03VCEFNMHMLWBFNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043',5'-difluorobiphenyl-4-carboxylic acid
OpenEye OEToolkits 1.5.04-(3,5-difluorophenyl)benzoic acid

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PDB entries

Showing all 1 items

PDB-2b9a:
Human transthyretin (TTR) complexed with diflunisal analogues- TTR.3',5'-difluorobiphenyl-4-carboxylic acid

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