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- ChemComp-X8W: (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: X8W
NameName: (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Synonyms: NARINGENIN CHALCONE

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Chemical information

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

4d06

Type: non-polymer / PDB classification: HETAIN / Three letter code: X8W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D06
History
Create componentApr 24, 2014
Initial releaseApr 8, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / PubChem / 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=C(c1c(O)cc(O)cc1O)\C=C\c2ccc(O)cc2
CACTVS 3.385Oc1ccc(cc1)C=CC(=O)c2c(O)cc(O)cc2O
OpenEye OEToolkits 1.7.6c1cc(ccc1C=CC(=O)c2c(cc(cc2O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)\C=C/C(=O)c2c(O)cc(O)cc2O
OpenEye OEToolkits 1.7.6c1cc(ccc1/C=C/C(=O)c2c(cc(cc2O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H

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InChIKey

InChI 1.03YQHMWTPYORBCMF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
OpenEye OEToolkits 1.7.6(E)-3-(4-hydroxyphenyl)-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-4d06:
Bacterial chalcone isomerase complexed with naringenin

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