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- ChemComp-7MP: 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7MP
NameName: 7-amino-1-methyl-3-(2-methyl-5-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-2-oxo-2,3-dihydropyrimido[4,5-D]pyrimidin-1-ium

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Chemical information

Composition
Formula: C22H18F3N6O2 / Number of atoms: 51 / Formula weight: 455.413 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7MP
History
Create componentJun 30, 2006
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)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C
CACTVS 3.341Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)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)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1

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InChIKey

InChI 1.03SQOIIWIQKKMCCG-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.047-amino-1-methyl-3-[2-methyl-5-({[3-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium
OpenEye OEToolkits 1.5.0N-[3-(2-amino-8-methyl-7-oxo-pyrimido[4,5-d]pyrimidin-8-ium-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

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PDB-2hiw:
Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor

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