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- ChemComp-2VR: (2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H... -

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Basic information

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

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Chemical information

Composition
Formula: C21H24O2 / Number of atoms: 47 / Formula weight: 308.414 / Formal charge: 0
Others

4poh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4POH
History
Create componentFeb 26, 2014
Initial releaseJun 18, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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/c1c(cccc1CCC2)C)C)C
CACTVS 3.385CC(C=CC=C(C)C=C1CCCc2cccc(C)c12)=CC(O)=O
OpenEye OEToolkits 1.7.6Cc1cccc2c1C(=CC(=CC=CC(=CC(=O)O)C)C)CCC2

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SMILES CANONICAL

CACTVS 3.385CC(/C=C/C=C(C)\C=C1/CCCc2cccc(C)c12)=C\C(O)=O
OpenEye OEToolkits 1.7.6Cc1cccc2c1/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC2

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InChI

InChI 1.03InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-20(22)23)13-19-12-6-11-18-10-5-9-17(3)21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,19-13+

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InChIKey

InChI 1.03BNDWDYJEHFQYFR-GYMMWQCESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4poh:
Crystal structure of human Retinoid X Receptor alpha-ligand binding domain complex with 8-methyl UAB30 and the coactivator peptide GRIP-1

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