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- ChemComp-16S: 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 16S
NameName: 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one / Synonyms: 3',4'-Dihydroxyflavone

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Chemical information

Composition
Formula: C15H10O4 / Number of atoms: 29 / Formula weight: 254.237 / Formal charge: 0
Others

4hlm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 16S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HLM
History
Create componentOct 22, 2012
Modify synonymsOct 24, 2012
Initial releaseOct 26, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / 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)cccc3
CACTVS 3.370Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(c(c3)O)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(c(c3)O)O

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InChI

InChI 1.03InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H

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InChIKey

InChI 1.03SRNPMQHYWVKBAV-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4hlm:
Crystal structure of Tankyrase 2 in complex with 3',4'-Dihydroxyflavone

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