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- ChemComp-YFB: AMORFRUTIN B -

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Basic information

EntryDatabase: PDB chemical components / ID: YFB
NameName: amorfrutin B

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Chemical information

Composition
Formula: C26H32O4 / Number of atoms: 62 / Formula weight: 408.53 / Formal charge: 0
Others

4a4w

Type: non-polymer / PDB classification: HETAIN / Three letter code: YFB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A4W
History
Create componentOct 20, 2011
Initial releaseSep 28, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(O)c1c(cc(OC)c(c1O)C/C=C(\C)CC\C=C(/C)C)CCc2ccccc2
CACTVS 3.385COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.9.2CC(=CCCC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1C/C=C(C)/CCC=C(C)C
OpenEye OEToolkits 1.9.2CC(=CCC/C(=C/Cc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)/C)C

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InChI

InChI 1.03InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(30-4)17-21(24(25(22)27)26(28)29)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+

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InChIKey

InChI 1.03DKNIJLWIVUCTHW-CPNJWEJPSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-4-methoxy-6-(2-phenylethyl)benzoic acid
OpenEye OEToolkits 1.9.23-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-2-oxidanyl-6-(2-phenylethyl)benzoic acid

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PDB entries

Showing all 1 items

PDB-4a4w:
Ligand binding domain of human PPAR gamma in complex with amorfrutin B

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