Chemical Components in the PDB

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NIL : Summary

Code

NIL

One-letter code

X

Molecule name

Nilotinib

Synonyms

4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
OpenEye OEToolkits 1.5.0 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

Formula

C28 H22 F3 N7 O

Formal charge

0

Molecular weight

529.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc(cc(c1)n2cc(nc2)C)NC(=O)c5ccc(c(Nc4nc(c3cccnc3)ccn4)c5)C
SMILES CACTVS 3.341 Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
Canonical SMILES CACTVS 3.341 Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F

IUPAC InChI

InChI=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)

IUPAC InChI key

HHZIURLSWUIHRB-UHFFFAOYSA-N
NIL

wwPDB Information

Atom count

61 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned