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- ChemComp-068: (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 068
NameName: (3S)-5-(4'-acetylbiphenyl-4-yl)-3-hydroxypentanoic acid

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Chemical information

Composition
Formula: C19H20O4 / Number of atoms: 43 / Formula weight: 312.36 / Formal charge: 0
Others

2wo9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 68 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WO9
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(c2ccc(c1ccc(cc1)CCC(O)CC(=O)O)cc2)C
CACTVS 3.352CC(=O)c1ccc(cc1)c2ccc(CC[CH](O)CC(O)=O)cc2
OpenEye OEToolkits 1.6.1CC(=O)c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H20O4/c1-13(20)15-7-9-17(10-8-15)16-5-2-14(3-6-16)4-11-18(21)12-19(22)23/h2-3,5-10,18,21H,4,11-12H2,1H3,(H,22,23)/t18-/m0/s1

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InChIKey

InChI 1.03QSVVRYPBRVSBDL-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-5-(4'-acetylbiphenyl-4-yl)-3-hydroxypentanoic acid
OpenEye OEToolkits 1.6.1(3S)-5-[4-(4-ethanoylphenyl)phenyl]-3-hydroxy-pentanoic acid

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PDB entries

Showing all 1 items

PDB-2wo9:
MMP12 complex with a beta hydroxy carboxylic acid

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