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- ChemComp-DDC: 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: DDC
NameName: 7-hydroxy-2-phenyl-chroman-4-one / Synonyms: 5,4'-DIDEOXYFLAVANONE

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Chemical information

Composition
Formula: C15H12O3 / Number of atoms: 30 / Formula weight: 240.254 / Formal charge: 0
Others

1fm8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DDC / Model coordinates PDB-ID: 1FM8
History
Create componentAug 30, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / NMRShiftDB / Nikkaji / PubChem / 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(c1ccccc1)C2)cc(O)cc3
CACTVS 3.341Oc1ccc2C(=O)C[CH](Oc2c1)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CC(=O)c3ccc(cc3O2)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H]2CC(=O)c3ccc(cc3O2)O

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InChI

InChI 1.03InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1

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InChIKey

InChI 1.03SWAJPHCXKPCPQZ-AWEZNQCLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1fm8:
CHALCONE ISOMERASE COMPLEXED WITH 5,4'-DIDEOXYFLAVANONE

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