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- ChemComp-IFC: N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: IFC
NameName: N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide
Synonyms: N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamido)phenyl)isoxazole-5-carboxamide

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Chemical information

Composition
Formula: C23H18F3N5O3 / Number of atoms: 52 / Formula weight: 469.416 / Formal charge: 0
Others

3dzq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IFC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DZQ
History
Create componentAug 1, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(Nc3cc(NC(=O)c2cc(n1cc(nc1)C)cc(c2)C(F)(F)F)ccc3C)c4oncc4
CACTVS 3.341Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(C)c(NC(=O)c4oncc4)c3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC(=O)c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(C)c(NC(=O)c4oncc4)c3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC(=O)c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H18F3N5O3/c1-13-3-4-17(10-19(13)30-22(33)20-5-6-28-34-20)29-21(32)15-7-16(23(24,25)26)9-18(8-15)31-11-14(2)27-12-31/h3-12H,1-2H3,(H,29,32)(H,30,33)

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InChIKey

InChI 1.03IYUFHBXMTTXZBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide
OpenEye OEToolkits 1.5.0N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonylamino]phenyl]-1,2-oxazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3dzq:
Human EphA3 kinase domain in complex with inhibitor AWL-II-38.3

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