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- ChemComp-QSO: 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: QSO
NameName: 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one / Synonyms: Biochanin A

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Chemical information

Composition
Formula: C16H12O5 / Number of atoms: 33 / Formula weight: 284.263 / Formal charge: 0
Others

2qso
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QSO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QSO
History
Create componentSep 26, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / 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 10.04O=C1c3c(OC=C1c2ccc(OC)cc2)cc(O)cc3O
CACTVS 3.341COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O

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InChI

InChI 1.03InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

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InChIKey

InChI 1.03WUADCCWRTIWANL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
OpenEye OEToolkits 1.5.05,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

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PDB entries

Showing all 3 items

PDB-2qyo:
Crystal structure of isoflavone O-methyltransferase homolog in complex with biochanin A and SAH

PDB-4fj2:
Crystal structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and biochanin A

PDB-5jmm:
Crystal structure of hERa-LBD (Y537S) in complex with biochanin A

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