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- ChemComp-R13: 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: R13
NameName: 3-methyl-7-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl) -octa-2,4,6-trienoic acid

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Chemical information

Composition
Formula: C23H30O2 / Number of atoms: 55 / Formula weight: 338.483 / Formal charge: 0
Others

2cbs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R13 / Model coordinates PDB-ID: 2CBS
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 10.04O=C(O)\C=C(\C=C\C=C(\c1ccc2c(c1)C(CCC2(C)C)(C)C)C)C
CACTVS 3.341CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(O)=O
OpenEye OEToolkits 1.5.0CC(=CC(=O)O)C=CC=C(C)c1ccc2c(c1)C(CCC2(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.341CC(/C=C/C=C(C)/c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(O)=O
OpenEye OEToolkits 1.5.0C\C(=C/C(=O)O)\C=C\C=C(/C)\c1ccc2c(c1)C(CCC2(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)/b8-7+,16-14+,17-9+

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InChIKey

InChI 1.03HGGVUZHIUHCATB-OOUGZNGESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
OpenEye OEToolkits 1.5.0(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

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PDB entries

Showing all 1 items

PDB-2cbs:
CELLULAR RETINOIC ACID BINDING PROTEIN II IN COMPLEX WITH A SYNTHETIC RETINOIC ACID (RO-13 6307)

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