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- ChemComp-077: (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 077
NameName: (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid

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Chemical information

Composition
Formula: C17H18O3 / Number of atoms: 38 / Formula weight: 270.323 / Formal charge: 0
Others

2wo8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 77 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WO8
History
Create componentJul 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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)CC(O)CCc1ccc(cc1)c2ccccc2
CACTVS 3.352O[CH](CCc1ccc(cc1)c2ccccc2)CC(O)=O
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O

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SMILES CANONICAL

CACTVS 3.352O[C@@H](CCc1ccc(cc1)c2ccccc2)CC(O)=O
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O

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InChI

InChI 1.03InChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1

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InChIKey

InChI 1.03ILGSIIFHQGOKKV-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
OpenEye OEToolkits 1.6.1(3S)-3-hydroxy-5-(4-phenylphenyl)pentanoic acid

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PDB entries

Showing all 1 items

PDB-2wo8:
MMP12 complex with a beta hydroxy carboxylic acid

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