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- ChemComp-DFV: 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DFV
NameName: 7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one / Synonyms: 5-DEOXYFLAVANONE
Commentagonist*YM

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Chemical information

Composition
Formula: C15H12O4 / Number of atoms: 31 / Formula weight: 256.253 / Formal charge: 0
Others

1fm7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DFV / Model coordinates PDB-ID: 1FM7
History
Create componentAug 29, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3
CACTVS 3.341Oc1ccc(cc1)[CH]2CC(=O)c3ccc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC(=O)c3ccc(cc3O2)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)[C@@H]2CC(=O)c3ccc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2CC(=O)c3ccc(cc3O2)O)O

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InChI

InChI 1.03InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1

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InChIKey

InChI 1.03FURUXTVZLHCCNA-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits 1.5.0(2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

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PDB entries

Showing all 6 items

PDB-1fm7:
CHALCONE ISOMERASE COMPLEXED WITH 5-DEOXYFLAVANONE

PDB-1jx0:
Chalcone Isomerase--Y106F mutant

PDB-1jx1:
Chalcone Isomerase--T48A mutant

PDB-8jp1:
Crystal structure of AKR1C3 in complex with DFV

PDB-8jp2:
Crystal structure of AKR1C1 in complex with DFV

PDB-8v8p:
Sorghum Chalcone Isomerase

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