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- ChemComp-3T2: (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3T2
NameName: (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

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Chemical information

Composition
Formula: C24H36O2 / Number of atoms: 62 / Formula weight: 356.541 / Formal charge: 0
Others

4rme

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3T2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RME
History
Create componentOct 22, 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)\C=C(\C=C\C=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
CACTVS 3.385CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C(C)C
OpenEye OEToolkits 1.7.6CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C(C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+

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InChIKey

InChI 1.03FMJPOOLCNCUSEB-QBSSGBIUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4rme:
Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with 9cUAB111 and coactivator peptide GRIP-1

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