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- ChemComp-NIL: Nilotinib -

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Basic information

EntryDatabase: PDB chemical components / ID: NIL
NameName: Nilotinib
Synonyms: 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

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Chemical information

Composition
Formula: C28H22F3N7O / Number of atoms: 61 / Formula weight: 529.516 / Formal charge: 0
Others

3cs9

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: NIL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CS9
History
Create componentApr 11, 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 10.04FC(F)(F)c1cc(cc(c1)n2cc(nc2)C)NC(=O)c5ccc(c(Nc4nc(c3cccnc3)ccn4)c5)C
CACTVS 3.341Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)

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InChIKey

InChI 1.03HHZIURLSWUIHRB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
OpenEye OEToolkits 1.5.04-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

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PDB entries

Showing all 4 items

PDB-3cs9:
Human ABL kinase in complex with nilotinib

PDB-3gp0:
Crystal Structure of Human Mitogen Activated Protein Kinase 11 (p38 beta) in complex with Nilotinib

PDB-5mo4:
ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib

PDB-9cj1:
Dual phosphorylated human p38 alpha bound to nilotinib

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