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- ChemComp-BFL: 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: BFL
NameName: 2-(1,1'-biphenyl-4-yl)propanoic acid

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Chemical information

Composition
Formula: C15H14O2 / Number of atoms: 31 / Formula weight: 226.27 / Formal charge: 0
Others

1q4g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BFL / Model coordinates PDB-ID: 1Q4G
History
Create componentAug 18, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChemicalBook / DrugBank / 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)C(c2ccc(c1ccccc1)cc2)C
CACTVS 3.341C[CH](C(O)=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)c2ccccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](C(O)=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0C[C@@H](c1ccc(cc1)c2ccccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1

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InChIKey

InChI 1.03JALUUBQFLPUJMY-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-biphenyl-4-ylpropanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-(4-phenylphenyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-1q4g:
2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in complex with alpha-methyl-4-biphenylacetic acid

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