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- ChemComp-G50: 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: G50
NameName: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

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Chemical information

Composition
Formula: C15H14O5 / Number of atoms: 34 / Formula weight: 274.269 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: G50 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 28, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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=C(c1c(O)cc(O)cc1O)CCc2ccc(O)cc2
CACTVS 3.341Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

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InChIKey

InChI 1.03VGEREEWJJVICBM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
OpenEye OEToolkits 1.5.03-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

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PDB entries

Showing all 3 items

PDB-2uxi:
Phloretin in complex with TtgR

PDB-6l5r:
crystal structure of GgCGT in complex with UDP-Glu

PDB-6l5s:
crystal structure of GgCGT in complex with UDP-Glu

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