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- ChemComp-5C9: 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5C9
NameName: 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol

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Chemical information

Composition
Formula: C29H27NO2 / Number of atoms: 59 / Formula weight: 421.53 / Formal charge: 0
Others

5dkb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5C9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DKB
History
Create componentSep 4, 2015
Initial releaseMay 4, 2016
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 12.01CC\C(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
CACTVS 3.385CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C

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SMILES CANONICAL

CACTVS 3.385CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C

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InChI

InChI 1.03InChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3

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InChIKey

InChI 1.03RKDXQYHEHNCBQZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
OpenEye OEToolkits 1.9.24-[1-(4-hydroxyphenyl)-2-[3-[(3-methylphenyl)amino]phenyl]but-1-enyl]phenol

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PDB entries

Showing all 1 items

PDB-5dkb:
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-methylphenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol

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