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- ChemComp-31R: 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 31R
NameName: 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid

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Chemical information

Composition
Formula: C18H14O5 / Number of atoms: 37 / Formula weight: 310.301 / Formal charge: 0
Others

4qfd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QFD
History
Create componentMay 22, 2014
Initial releaseJul 16, 2014
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 12.01O=C(O)CCc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3
CACTVS 3.385OC(=O)CCc1cc2c(OC(=O)C=C2c3ccccc3)cc1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCc1cc2c(OC(=O)C=C2c3ccccc3)cc1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)

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InChIKey

InChI 1.03ANHFSWPHLAPWBN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
OpenEye OEToolkits 1.7.63-(7-oxidanyl-2-oxidanylidene-4-phenyl-chromen-6-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-4qfd:
Co-crystal structure of compound 2 (3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid) and FAD bound to human DAAO at 2.85A

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