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- ChemComp-OI2: (2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OI2
NameName: (2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid

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Chemical information

Composition
Formula: C25H38O2 / Number of atoms: 65 / Formula weight: 370.568 / Formal charge: 0
Others

7uw2

Type: non-polymer / PDB classification: HETAIN / Three letter code: OI2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UW2
History
Create componentMay 3, 2022
Initial releaseMar 15, 2023
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 12.01CCC(C)C=1CCC\C(=C/C(/C)=C\C=C\C(\C)=C\C(=O)O)C=1CCC(C)C
CACTVS 3.385CC[CH](C)C1=C(CCC(C)C)C(CCC1)=CC(C)=CC=CC(C)=CC(O)=O
OpenEye OEToolkits 2.0.7CCC(C)C1=C(C(=CC(=CC=CC(=CC(=O)O)C)C)CCC1)CCC(C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)C1=C(CCC(C)C)C(/CCC1)=C/C(C)=C\C=C\C(C)=C\C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](C)C1=C(/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC1)CCC(C)C

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InChI

InChI 1.03InChI=1S/C25H38O2/c1-7-21(6)23-13-9-12-22(24(23)15-14-18(2)3)16-19(4)10-8-11-20(5)17-25(26)27/h8,10-11,16-18,21H,7,9,12-15H2,1-6H3,(H,26,27)/b11-8+,19-10-,20-17+,22-16+/t21-/m0/s1

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InChIKey

InChI 1.03USDOYFQDHIMGBQ-CKASWENUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid
OpenEye OEToolkits 2.0.7(2~{E},4~{E},6~{Z},8~{E})-8-[3-[(2~{S})-butan-2-yl]-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-7uw2:
Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with UAB116 and coactivator peptide GRIP-1

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