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- ChemComp-AK8: 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: AK8
NameName: 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C25H21F3N6O2 / Number of atoms: 57 / Formula weight: 494.468 / Formal charge: 0
Others

3efw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AK8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EFW
History
Create componentSep 24, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc3ncccc3c2nc(ncc2)NC)c(c4)C
CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3C
OpenEye OEToolkits 1.5.0Cc1cc(ccc1Oc2c(cccn2)c3ccnc(n3)NC)NC(=O)Nc4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3C
OpenEye OEToolkits 1.5.0Cc1cc(ccc1Oc2c(cccn2)c3ccnc(n3)NC)NC(=O)Nc4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H21F3N6O2/c1-15-13-18(33-24(35)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)36-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,35)

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InChIKey

InChI 1.03INFGJUQNPPGDNS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.01-[3-methyl-4-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxy-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-3efw:
Structure of AuroraA with pyridyl-pyrimidine urea inhibitor

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