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- ChemComp-MUH: N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRI... -

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Basic information

EntryDatabase: PDB chemical components / ID: MUH
NameName: N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C24H18F3N5O / Number of atoms: 51 / Formula weight: 449.428 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MUH / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 7, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / SureChEMBL / 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

ACDLabs 10.04FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ncccc3c4ncncc4
CACTVS 3.341Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)

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InChIKey

InChI 1.03NESXBRNDMQUVNG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.5.0N-[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

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PDB-2osc:
Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors

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