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- ChemComp-9RA: 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9RA
NameName: 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
Commentanticancer, antineoplastic*YM

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Chemical information

Composition
Formula: C24H28O2 / Number of atoms: 54 / Formula weight: 348.478 / Formal charge: 0
Others

3h0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9RA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H0A
History
Create componentApr 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / 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)c1ccc(cc1)C(/c2c(cc3c(c2)C(CCC3(C)C)(C)C)C)=C
CACTVS 3.341Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

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InChIKey

InChI 1.03NAVMQTYZDKMPEU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
OpenEye OEToolkits 1.5.04-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

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PDB entries

Showing all 2 items

PDB-3h0a:
Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist

PDB-4k6i:
Crystal structure of human retinoid X receptor alpha-ligand binding domain complex with Targretin and the coactivator peptide GRIP-1

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