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- ChemComp-7FD: ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FD
NameName: ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate

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Chemical information

Composition
Formula: C24H26O3 / Number of atoms: 53 / Formula weight: 362.461 / Formal charge: 0
Others

5tmr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TMR
History
Create componentOct 18, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / PubChem / 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/CCCCC2)c3ccc([C@H]=CC(=O)OCC)cc3
CACTVS 3.385CCOC(=O)C=Cc1ccc(cc1)[C](=[C]2CC[CH2]CC2)c3ccc(O)cc3
OpenEye OEToolkits 2.0.6CCOC(=O)C=Cc1ccc(cc1)C(=C2CCCCC2)c3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)C=Cc1ccc(cc1)[C](=[C]2CC[CH2]CC2)c3ccc(O)cc3
OpenEye OEToolkits 2.0.6CCOC(=O)C=Cc1ccc(cc1)C(=C2CCCCC2)c3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C24H26O3/c1-2-27-23(26)17-10-18-8-11-20(12-9-18)24(19-6-4-3-5-7-19)21-13-15-22(25)16-14-21/h8-17,25H,2-7H2,1H3

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InChIKey

InChI 1.03MKPHJXXMCBKSTI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate
OpenEye OEToolkits 2.0.6ethyl 3-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate

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PDB entries

Showing all 1 items

PDB-5tmr:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(cyclohexylidene(4-hydroxyphenyl)methyl)phenyl)acrylate

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