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- ChemComp-MYU: 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: MYU
NameName: 3,5,6,7-tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
Synonyms: 2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZOPYRAN-4-ONE;

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Chemical information

Composition
Formula: C15H10O8 / Number of atoms: 33 / Formula weight: 318.235 / Formal charge: 0
Others

2o64

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MYU / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2O64
History
Create componentJul 10, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 10.04O=C1c3c(O)c(O)c(O)cc3OC(=C1O)c2ccc(O)c(O)c2
CACTVS 3.341Oc1ccc(cc1O)C2=C(O)C(=O)c3c(O)c(O)c(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O)O)O)O2)O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1O)C2=C(O)C(=O)c3c(O)c(O)c(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O)O)O)O2)O)O)O

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InChI

InChI 1.03InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H

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InChIKey

InChI 1.03ZVOLCUVKHLEPEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one
OpenEye OEToolkits 1.5.02-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one

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PDB entries

Showing all 2 items

PDB-2o64:
Crystal structure of Pim1 with Quercetagetin

PDB-3v3v:
Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor

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