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- ChemComp-4CU: (~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CU
NameName: (~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid

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Chemical information

Composition
Formula: C21H22O4 / Number of atoms: 47 / Formula weight: 338.397 / Formal charge: 0
Others

5mkj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MKJ
History
Create componentDec 5, 2016
Initial releaseNov 8, 2017
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

CACTVS 3.385CCCOc1ccc(CC=C)cc1c2cc(C=CC(O)=O)ccc2O
OpenEye OEToolkits 2.0.6CCCOc1ccc(cc1c2cc(ccc2O)C=CC(=O)O)CC=C

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SMILES CANONICAL

CACTVS 3.385CCCOc1ccc(CC=C)cc1c2cc(\C=C\C(O)=O)ccc2O
OpenEye OEToolkits 2.0.6CCCOc1ccc(cc1c2cc(ccc2O)/C=C/C(=O)O)CC=C

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InChI

InChI 1.03InChI=1S/C21H22O4/c1-3-5-15-7-10-20(25-12-4-2)18(14-15)17-13-16(6-9-19(17)22)8-11-21(23)24/h3,6-11,13-14,22H,1,4-5,12H2,2H3,(H,23,24)/b11-8+

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InChIKey

InChI 1.03UZQZYUBWKWMBDW-DHZHZOJOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-5mkj:
Crystal structure of the Retinoid X Receptor alpha in complex with synthetic honokiol derivative 9 and a fragment of the TIF2 co-activator.

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