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- ChemComp-5K1: 4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5K1
NameName: 4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol

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Chemical information

Composition
Formula: C20H22O2S / Number of atoms: 45 / Formula weight: 326.452 / Formal charge: 0
Others

5dyd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5K1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DYD
History
Create componentOct 6, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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(c2ccc(cc2)O)=C3/CC(CCC3)SC
CACTVS 3.385CS[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2CSC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1

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SMILES CANONICAL

CACTVS 3.385CS[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2CS[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1

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InChI

InChI 1.03InChI=1S/C20H22O2S/c1-23-19-4-2-3-16(13-19)20(14-5-9-17(21)10-6-14)15-7-11-18(22)12-8-15/h5-12,19,21-22H,2-4,13H2,1H3/t19-/m0/s1

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InChIKey

InChI 1.03OTONLNOSZVKIHK-IBGZPJMESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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