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- ChemComp-5KD: 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5KD
NameName: 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol

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Chemical information

Composition
Formula: C26H26O3 / Number of atoms: 55 / Formula weight: 386.483 / Formal charge: 0
Others

5e0x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5KD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E0X
History
Create componentOct 8, 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 12.01Oc1ccc(cc1)\C(=C2/CC(CCC2)c3ccc(OC)cc3)c4ccc(cc4)O
CACTVS 3.385COc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1)[C@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2

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InChI

InChI 1.03InChI=1S/C26H26O3/c1-29-25-15-9-18(10-16-25)21-3-2-4-22(17-21)26(19-5-11-23(27)12-6-19)20-7-13-24(28)14-8-20/h5-16,21,27-28H,2-4,17H2,1H3/t21-/m0/s1

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InChIKey

InChI 1.03GRAXEIZXWPNVOA-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol
OpenEye OEToolkits 1.9.24-[(4-hydroxyphenyl)-[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methyl]phenol

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PDB entries

Showing all 1 items

PDB-5e0x:
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol

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