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- ChemComp-J57: (~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: J57
NameName: (~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid

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Chemical information

Composition
Formula: C18H18O3 / Number of atoms: 39 / Formula weight: 282.334 / Formal charge: 0
Others

5mku

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MKU
History
Create componentDec 6, 2016
Initial releaseNov 8, 2017
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385CC(C)c1cccc(c1)c2cc(C=CC(O)=O)ccc2O
OpenEye OEToolkits 2.0.6CC(C)c1cccc(c1)c2cc(ccc2O)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cccc(c1)c2cc(\C=C\C(O)=O)ccc2O
OpenEye OEToolkits 2.0.6CC(C)c1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+

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InChIKey

InChI 1.03CIHKFLQGYXDCJN-VQHVLOKHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-5mku:
Crystal structure of the Retinoid X Receptor alpha in complex with synthetic honokiol derivative 4 and a fragment of the TIF2 co-activator.

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