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- ChemComp-R4M: (2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronaphthalen-1(... -

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Basic information

EntryDatabase: PDB chemical components / ID: R4M
NameName: (2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-2,6-dienoic acid

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Chemical information

Composition
Formula: C21H26O2 / Number of atoms: 49 / Formula weight: 310.43 / Formal charge: 0
Others

4m8h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R4M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M8H
History
Create componentSep 13, 2013
Initial releaseJan 22, 2014
External linksUniChem / ChemSpider / PubChem / 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)CC/C=C(\C=C2\c1c(cccc1)C(CC2)C)C
CACTVS 3.385C[CH]1CCC(=CC(C)=CCCC(C)=CC(O)=O)c2ccccc12
OpenEye OEToolkits 1.7.6CC1CCC(=CC(=CCCC(=CC(=O)O)C)C)c2c1cccc2

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC\C(=C/C(C)=C\CC/C(C)=C/C(O)=O)c2ccccc12
OpenEye OEToolkits 1.7.6C[C@@H]1CC/C(=C\C(=C/CC/C(=C/C(=O)O)/C)\C)/c2c1cccc2

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InChI

InChI 1.03InChI=1S/C21H26O2/c1-15(7-6-8-16(2)14-21(22)23)13-18-12-11-17(3)19-9-4-5-10-20(18)19/h4-5,7,9-10,13-14,17H,6,8,11-12H2,1-3H3,(H,22,23)/b15-7-,16-14+,18-13+/t17-/m1/s1

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InChIKey

InChI 1.03ONGGGDPVQXADCB-RGZUUTACSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4m8h:
CRYSTAL STRUCTURE OF HUMAN RETINOID X RECEPTOR ALPHA-LIGAND BINDING DOMAIN COMPLEX WITH (R)4-METHYL 9cUAB30 AND COACTIVATOR PEPTIDE GRIP-1

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