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- ChemComp-3SV: (3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SV
NameName: (3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid

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Chemical information

Composition
Formula: C23H40O2 / Number of atoms: 65 / Formula weight: 348.563 / Formal charge: 0
Others

4rmc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RMC
History
Create componentOct 21, 2014
Initial releaseSep 16, 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)CC(C)CCCC(\C=C1\C(=C(CC)CCC1)CCC(C)C)C
CACTVS 3.385CCC1=C(CCC(C)C)C(CCC1)=C[CH](C)CCC[CH](C)CC(O)=O
OpenEye OEToolkits 1.7.6CCC1=C(C(=CC(C)CCCC(C)CC(=O)O)CCC1)CCC(C)C

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SMILES CANONICAL

CACTVS 3.385CCC1=C(CCC(C)C)/C(CCC1)=C/[C@@H](C)CCC[C@H](C)CC(O)=O
OpenEye OEToolkits 1.7.6CCC1=C(/C(=C/C(C)CCCC(C)CC(=O)O)/CCC1)CCC(C)C

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InChI

InChI 1.03InChI=1S/C23H40O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)/b21-15+/t18-,19-/m0/s1

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InChIKey

InChI 1.03XIXDFZCDSAMZDB-AQOSXKMFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
OpenEye OEToolkits 1.7.6(8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyl-octanoic acid

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PDB entries

Showing all 1 items

PDB-4rmc:
Crystal Structure of human retinoid X receptor alpha-ligand binding domain complex with 9cUAB76 and the coactivator peptide GRIP-1

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