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- ChemComp-LU2: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LU2
NameName: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Synonyms: Luteolin

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Chemical information

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

3sz1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LU2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SZ1
History
Create componentJul 20, 2011
Modify synonymsJan 24, 2012
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 12.01O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3O
CACTVS 3.370Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O

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InChI

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

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InChIKey

InChI 1.03IQPNAANSBPBGFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
OpenEye OEToolkits 1.7.62-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one

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