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- ChemComp-6UK: 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6UK
NameName: 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea

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Chemical information

Composition
Formula: C20H17F3N4O / Number of atoms: 45 / Formula weight: 386.37 / Formal charge: 0
Others

5kmn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6UK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KMN
History
Create componentJun 27, 2016
Initial releaseDec 28, 2016
External linksUniChem / ChemSpider / 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 3.385Cc1ncc(NC(=O)NCc2ccccc2C(F)(F)F)c(n1)c3ccccc3
OpenEye OEToolkits 2.0.5Cc1ncc(c(n1)c2ccccc2)NC(=O)NCc3ccccc3C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(NC(=O)NCc2ccccc2C(F)(F)F)c(n1)c3ccccc3
OpenEye OEToolkits 2.0.5Cc1ncc(c(n1)c2ccccc2)NC(=O)NCc3ccccc3C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H17F3N4O/c1-13-24-12-17(18(26-13)14-7-3-2-4-8-14)27-19(28)25-11-15-9-5-6-10-16(15)20(21,22)23/h2-10,12H,11H2,1H3,(H2,25,27,28)

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InChIKey

InChI 1.03WEXHMXAXMQENNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea

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PDB entries

Showing all 1 items

PDB-5kmn:
TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea

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