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- ChemComp-3SW: (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SW
NameName: (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid

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Chemical information

Composition
Formula: C24H34O2 / Number of atoms: 60 / Formula weight: 354.526 / Formal charge: 0
Others

4rmd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RMD
History
Create componentOct 21, 2014
Initial releaseSep 23, 2015
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 12.01O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(CCC1)C2CC2)CCC(C)C)C)C
CACTVS 3.385CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C2CC2
OpenEye OEToolkits 1.7.6CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C2CC2

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SMILES CANONICAL

CACTVS 3.385CC(C)CCC1=C(CCC/C1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C2CC2
OpenEye OEToolkits 1.7.6CC(C)CCC\1=C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C2CC2

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InChI

InChI 1.03InChI=1S/C24H34O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h5,7-8,15-17,20H,6,9-14H2,1-4H3,(H,25,26)/b8-5+,18-7-,19-16+,21-15+

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InChIKey

InChI 1.03SCCVQQDOUFNKGM-RBEOCVBDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
OpenEye OEToolkits 1.7.6(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyl-octa-2,4,6-trienoic acid

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PDB entries

Showing all 1 items

PDB-4rmd:
Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with 9cUAB110 and coactivator peptide GRIP-1

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