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- ChemComp-1O8: (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3,7-dimethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1O8
NameName: (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid

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Chemical information

Composition
Formula: C20H22O2 / Number of atoms: 44 / Formula weight: 294.387 / Formal charge: 0
Others

4k4j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1O8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K4J
History
Create componentApr 19, 2013
Other modificationMay 29, 2013
Initial releaseNov 13, 2013
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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=C2/c1ccccc1CCC2)C)C
CACTVS 3.370CC(C=CC=C(C)C=C1CCCc2ccccc12)=CC(O)=O
OpenEye OEToolkits 1.7.6CC(=CC(=O)O)C=CC=C(C)C=C1CCCc2c1cccc2

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SMILES CANONICAL

CACTVS 3.370CC(/C=C/C=C(C)\C=C1/CCCc2ccccc12)=C\C(O)=O
OpenEye OEToolkits 1.7.6C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCc2c1cccc2

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InChI

InChI 1.03InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+

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InChIKey

InChI 1.03PPGNMFUMZSAZCW-VOYUZAMQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid
OpenEye OEToolkits 1.7.6(2E,4E,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethyl-octa-2,4,6-trienoic acid

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PDB entries

Showing all 1 items

PDB-4k4j:
Crystal structure of human Retinoid X Receptor alpha-ligand binding domain complex with 9cUAB30 and the coactivator peptide GRIP-1

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