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- ChemComp-4KM: tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(triflu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4KM
NameName: tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate

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Chemical information

Composition
Formula: C22H24F3NO4 / Number of atoms: 54 / Formula weight: 423.425 / Formal charge: 0
Others

5avi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AVI
History
Create componentJun 18, 2015
Initial releaseAug 26, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2CC(=O)N(C)c1ccc(cc1)OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2CC(=O)N(C)c1ccc(cc1)OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3

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InChIKey

InChI 1.03YZWZMPWHXSZLBQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.2tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate

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PDB entries

Showing all 1 items

PDB-5avi:
Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 4

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