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- ChemComp-WZ6: 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: WZ6
NameName: 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

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Chemical information

Composition
Formula: C27H31F3N2O4 / Number of atoms: 67 / Formula weight: 504.541 / Formal charge: 0
Others

7cfo

Type: non-polymer / PDB classification: HETAIN / Three letter code: WZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CFO
History
Create componentJun 30, 2020
Initial releaseJan 6, 2021
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

CACTVS 3.385CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 2.0.7CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C(=O)O)C(CCC2(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 2.0.7CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C(=O)O)C(CCC2(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C27H31F3N2O4/c1-6-35-11-12-36-22-15-18-17(25(2,3)9-10-26(18,4)5)14-21(22)32-20-8-7-16(23(33)34)13-19(20)31-24(32)27(28,29)30/h7-8,13-15H,6,9-12H2,1-5H3,(H,33,34)

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InChIKey

InChI 1.03FKCNXNPZSKIRIX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cfo:
Crystal structure of human RXRalpha ligand binding domain complexed with CBTF-EE.

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