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- ChemComp-5K5: 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5K5
NameName: 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol

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Chemical information

Composition
Formula: C23H26O2 / Number of atoms: 51 / Formula weight: 334.451 / Formal charge: 0
Others

5dxs
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5K5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DXS
History
Create componentOct 6, 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 12.01C1/C(CCC2C1CCCC2)=C(/c3ccc(cc3)O)c4ccc(O)cc4
CACTVS 3.385Oc1ccc(cc1)C(=C2CC[CH]3CCCC[CH]3C2)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC3CCCCC3C2)c4ccc(cc4)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(cc4)O)O

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InChI

InChI 1.03InChI=1S/C23H26O2/c24-21-11-7-17(8-12-21)23(18-9-13-22(25)14-10-18)20-6-5-16-3-1-2-4-19(16)15-20/h7-14,16,19,24-25H,1-6,15H2/t16-,19-/m1/s1

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InChIKey

InChI 1.03WEMBKOCKJAUOFA-VQIMIIECSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol
OpenEye OEToolkits 1.9.24-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]-(4-hydroxyphenyl)methyl]phenol

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PDB entries

Showing all 1 items

PDB-5ehj:
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol

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