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- ChemComp-5KA: 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5KA
NameName: 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol

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Chemical information

Composition
Formula: C25H31FO3 / Number of atoms: 60 / Formula weight: 398.51 / Formal charge: 0
Others

5e15

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5KA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E15
History
Create componentOct 8, 2015
Other modificationOct 15, 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(c2ccc(cc2)O)=C3\CCC(CCOCCCCF)CC3
CACTVS 3.385Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCCCCF)CC2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC(CC2)CCOCCCCF)c3ccc(cc3)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCCCCF)CC2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC(CC2)CCOCCCCF)c3ccc(cc3)O)O

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InChI

InChI 1.03InChI=1S/C25H31FO3/c26-16-1-2-17-29-18-15-19-3-5-20(6-4-19)25(21-7-11-23(27)12-8-21)22-9-13-24(28)14-10-22/h7-14,19,27-28H,1-6,15-18H2

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InChIKey

InChI 1.03KVNYDSVWDPQPMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol
OpenEye OEToolkits 1.9.24-[[4-[2-(4-fluoranylbutoxy)ethyl]cyclohexylidene]-(4-hydroxyphenyl)methyl]phenol

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PDB entries

Showing all 1 items

PDB-5e15:
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol

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