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- ChemComp-ERD: (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: ERD
NameName: (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one

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Chemical information

Composition
Formula: C15H12O6 / Number of atoms: 33 / Formula weight: 288.252 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ERD
History
Create componentOct 27, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)c(O)c1)C2)cc(O)cc3O
CACTVS 3.341Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0c1cc(c(cc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

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InChIKey

InChI 1.03SBHXYTNGIZCORC-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits 1.5.0(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one

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PDB entries

Showing all 3 items

PDB-2nnl:
Binding of two substrate analogue molecules to dihydroflavonol-4-reductase alters the functional geometry of the catalytic site

PDB-7yjb:
Crystal structure of Stenoloma chusanum chalcone synthase 1 (ScCHS1) complex with CoA and Eriodictyol

PDB-8b3c:
Chalcone synthase from Hordeum vulgare complexed with CoA and eriodictyol

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