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- ChemComp-FSE: 3,7,3',4'-TETRAHYDROXYFLAVONE -

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Basic information

EntryDatabase: PDB chemical components / ID: FSE
NameName: 3,7,3',4'-tetrahydroxyflavone
Synonyms: Fisetin; 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE

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Chemical information

Composition
Formula: C15H10O6 / Number of atoms: 31 / Formula weight: 286.236 / Formal charge: 0
Others

1xo2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FSE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1XO2
History
Create componentOct 14, 2004
Modify synonymsNov 29, 2010
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
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=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3
CACTVS 3.370Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.7.0c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.7.0c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

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InChIKey

InChI 1.03XHEFDIBZLJXQHF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
OpenEye OEToolkits 1.7.02-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromen-4-one

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PDB entries

Showing all 3 items

PDB-1xo2:
Crystal structure of a human cyclin-dependent kinase 6 complex with a flavonol inhibitor, fisetin

PDB-3p0h:
Leishmania major Tyrosyl-tRNA synthetase in complex with fisetin, cubic crystal form

PDB-4rlt:
Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Fisetin

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