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- ChemComp-2LD: 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LD
NameName: 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one

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Chemical information

Composition
Formula: C13H13NO2 / Number of atoms: 29 / Formula weight: 215.248 / Formal charge: 0
Others

3w4j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2LD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W4J
History
Create componentJan 24, 2013
Initial releaseMay 29, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / 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 12.01O=C1C(O)=CC(=CN1)CCc2ccccc2
CACTVS 3.370OC1=CC(=CNC1=O)CCc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC2=CNC(=O)C(=C2)O

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SMILES CANONICAL

CACTVS 3.370OC1=CC(=CNC1=O)CCc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC2=CNC(=O)C(=C2)O

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InChI

InChI 1.03InChI=1S/C13H13NO2/c15-12-8-11(9-14-13(12)16)7-6-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2,(H,14,16)

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InChIKey

InChI 1.03XUXZMSAUXVFNPQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one
OpenEye OEToolkits 1.7.63-oxidanyl-5-(2-phenylethyl)-1H-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-3w4j:
Crystal Structure of human DAAO in complex with coumpound 12

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