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- ChemComp-RE9: 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RE9
NameName: 6-(2,3,4,5,6,7-hexahydro-2,4,4-trimethyl-1-metyleneinden-2-yl)-3-methylhexa-2,4-dienoic acid

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Chemical information

Composition
Formula: C20H28O2 / Number of atoms: 50 / Formula weight: 300.435 / Formal charge: 0
Others

1cbq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RE9 / Model coordinates PDB-ID: 1CBQ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(O)\C=C(\C=C\CC1(C(/C2=C(C1)C(CCC2)(C)C)=C)C)C
CACTVS 3.341CC(C=CC[C]1(C)CC2=C(CCCC2(C)C)C1=C)=CC(O)=O
OpenEye OEToolkits 1.5.0CC(=CC(=O)O)C=CCC1(CC2=C(C1=C)CCCC2(C)C)C

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SMILES CANONICAL

CACTVS 3.341CC(/C=C/C[C@]1(C)CC2=C(CCCC2(C)C)C1=C)=C\C(O)=O
OpenEye OEToolkits 1.5.0C\C(=C/C(=O)O)\C=C\C[C@@]1(CC2=C(C1=C)CCCC2(C)C)C

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InChI

InChI 1.03InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1

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InChIKey

InChI 1.03HEVXQLBAMFMFKU-IAZPEVBMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid
OpenEye OEToolkits 1.5.0(2E,4E)-3-methyl-6-[(2R)-2,7,7-trimethyl-3-methylidene-1,4,5,6-tetrahydroinden-2-yl]hexa-2,4-dienoic acid

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PDB entries

Showing all 1 items

PDB-1cbq:
CRYSTAL STRUCTURE OF CELLULAR RETINOIC-ACID-BINDING PROTEINS I AND II IN COMPLEX WITH ALL-TRANS-RETINOIC ACID AND A SYNTHETIC RETINOID

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