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- ChemComp-GW5: (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: GW5
NameName: (2E)-3-{4-[(1E)-1,2-diphenylbut-1-enyl]phenyl}acrylic acid
Synonyms: GW5638; DPC 974

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Chemical information

Composition
Formula: C25H22O2 / Number of atoms: 49 / Formula weight: 354.441 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GW5 / Ideal coordinates details: Corina
History
Create componentOct 15, 2003
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMay 27, 2020
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

ACDLabs 10.04O=C(O)\C=C\c3ccc(\C(=C(/c1ccccc1)CC)c2ccccc2)cc3
CACTVS 3.385CCC(c1ccccc1)=C(c2ccccc2)c3ccc(C=CC(O)=O)cc3
OpenEye OEToolkits 1.7.5CCC(=C(c1ccccc1)c2ccc(cc2)C=CC(=O)O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCC(/c1ccccc1)=C(\c2ccccc2)c3ccc(\C=C\C(O)=O)cc3
OpenEye OEToolkits 1.7.5CC/C(=C(\c1ccccc1)/c2ccc(cc2)/C=C/C(=O)O)/c3ccccc3

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InChI

InChI 1.03InChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-

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InChIKey

InChI 1.03HJQQVNIORAQATK-DDJBQNAASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-3-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenyl}prop-2-enoic acid
OpenEye OEToolkits 1.5.0(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid

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PDB entries

Showing all 2 items

PDB-1r5k:
Human Estrogen Receptor alpha Ligand-Binding Domain In Complex With GW5638

PDB-5aav:
Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist

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