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- ChemComp-BM6: 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: BM6
NameName: 4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[1,3]dioxolan-2-yl]-benzoic acid
Synonyms: BMS649

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Chemical information

Composition
Formula: C24H27O4 / Number of atoms: 55 / Formula weight: 379.469 / Formal charge: -1
Others

1mvc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BM6 / Model coordinates PDB-ID: 1MVC
History
Create componentSep 27, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04[O-]C(=O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)C(C)(C)CCC4(C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)[O-])(C)C)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)[O-])(C)C)C

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InChI

InChI 1.03InChI=1S/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)/p-1

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InChIKey

InChI 1.03ZZUKALQMHNSWTK-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.044-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate
OpenEye OEToolkits 1.5.04-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate

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PDB entries

Showing all 3 items

PDB-1mvc:
Crystal structure of the human RXR alpha ligand binding domain bound to the synthetic agonist compound BMS 649 and a coactivator peptide

PDB-1mzn:
CRYSTAL STRUCTURE at 1.9 ANGSTROEMS RESOLUTION OF THE HOMODIMER OF HUMAN RXR ALPHA LIGAND BINDING DOMAIN BOUND TO THE SYNTHETIC AGONIST COMPOUND BMS 649 AND A COACTIVATOR PEPTIDE

PDB-7pdt:
Crystal structure of a mutated form of RXRalpha ligand binding domain in complex with BMS649 and a coactivator fragment

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