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- ChemComp-2HI: (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 2HI
NameName: (2S,3R)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Synonyms: 2,7,4'-TRIHYDROXYISOFLAVANONE

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Chemical information

Composition
Formula: C15H12O5 / Number of atoms: 32 / Formula weight: 272.253 / Formal charge: 0
Others

1zg3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2HI / Model coordinates PDB-ID: 1ZG3
History
Create componentApr 26, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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=C1c3c(OC(O)C1c2ccc(O)cc2)cc(O)cc3
CACTVS 3.341O[CH]1Oc2cc(O)ccc2C(=O)[CH]1c3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C(Oc3cc(ccc3C2=O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1c3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2[C@H](Oc3cc(ccc3C2=O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m0/s1

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InChIKey

InChI 1.03YACUBWOKTPOMNW-ZFWWWQNUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1zg3:
Crystal structure of the isoflavanone 4'-O-methyltransferase complexed with SAH and 2,7,4'-trihydroxyisoflavanone

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