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- ChemComp-31T: 4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 31T
NameName: 4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one

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Chemical information

Composition
Formula: C21H16N2O5 / Number of atoms: 44 / Formula weight: 376.362 / Formal charge: 0
Others

4qfc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QFC
History
Create componentMay 22, 2014
Initial releaseJul 16, 2014
External linksUniChem / ChemSpider / Brenda / 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 12.01O=C1C(O)=CC(=NN1)CCc3c(O)cc2OC(=O)C=C(c2c3)c4ccccc4
CACTVS 3.385OC1=CC(=NNC1=O)CCc2cc3c(OC(=O)C=C3c4ccccc4)cc2O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC4=NNC(=O)C(=C4)O

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SMILES CANONICAL

CACTVS 3.385OC1=CC(=NNC1=O)CCc2cc3c(OC(=O)C=C3c4ccccc4)cc2O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC4=NNC(=O)C(=C4)O

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InChI

InChI 1.03InChI=1S/C21H16N2O5/c24-17-11-19-16(15(10-20(26)28-19)12-4-2-1-3-5-12)8-13(17)6-7-14-9-18(25)21(27)23-22-14/h1-5,8-11,24H,6-7H2,(H,22,25)(H,23,27)

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InChIKey

InChI 1.03JQQXLUHIJYPVLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
OpenEye OEToolkits 1.7.65-oxidanyl-3-[2-(7-oxidanyl-2-oxidanylidene-4-phenyl-chromen-6-yl)ethyl]-1H-pyridazin-6-one

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PDB entries

Showing all 1 items

PDB-4qfc:
Co-crystal structure of compound 3 (4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2h-chromen-6-yl)ethyl]pyridazin-3(2h)-one) and FAD bound to human DAAO at 2.4A

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