data_NIL
# 
_chem_comp.id                                    NIL 
_chem_comp.name                                  Nilotinib 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C28 H22 F3 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        529.516 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NIL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3CS9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
NIL O17  O17  O 0 1 N N N 27.437 2.895  51.243 0.831   0.031  -0.339 O17  NIL 1  
NIL C16  C16  C 0 1 N N N 27.116 2.668  52.384 0.987   1.217  -0.557 C16  NIL 2  
NIL N14  N14  N 0 1 N N N 26.013 3.098  53.015 2.227   1.743  -0.566 N14  NIL 3  
NIL C11  C11  C 0 1 Y N N 25.114 4.042  52.535 3.329   0.944  -0.242 C11  NIL 4  
NIL C9   C9   C 0 1 Y N N 24.318 4.806  53.424 3.348   -0.394 -0.609 C9   NIL 5  
NIL C8   C8   C 0 1 Y N N 23.418 5.765  52.951 4.442   -1.183 -0.285 C8   NIL 6  
NIL N51  N51  N 0 1 Y N N 22.656 6.556  53.824 4.466   -2.535 -0.656 N51  NIL 7  
NIL C56  C56  C 0 1 Y N N 22.314 6.313  55.153 3.487   -3.211 -1.336 C56  NIL 8  
NIL C55  C55  C 0 1 Y N N 21.497 7.306  55.567 3.916   -4.479 -1.480 C55  NIL 9  
NIL C58  C58  C 0 1 N N N 20.880 7.493  56.932 3.169   -5.592 -2.168 C58  NIL 10 
NIL N54  N54  N 0 1 Y N N 21.346 8.174  54.542 5.124   -4.580 -0.906 N54  NIL 11 
NIL C52  C52  C 0 1 Y N N 22.011 7.689  53.522 5.467   -3.421 -0.413 C52  NIL 12 
NIL C6   C6   C 0 1 Y N N 23.242 5.922  51.580 5.514   -0.632 0.405  C6   NIL 13 
NIL C12  C12  C 0 1 Y N N 24.886 4.176  51.148 4.407   1.491  0.444  C12  NIL 14 
NIL C5   C5   C 0 1 Y N N 23.985 5.169  50.668 5.492   0.701  0.770  C5   NIL 15 
NIL C2   C2   C 0 1 N N N 23.808 5.330  49.193 6.656   1.294  1.520  C2   NIL 16 
NIL F4   F4   F 0 1 N N N 23.725 4.177  48.500 7.588   1.801  0.607  F4   NIL 17 
NIL F3   F3   F 0 1 N N N 22.644 5.904  48.912 6.201   2.329  2.345  F3   NIL 18 
NIL F1   F1   F 0 1 N N N 24.849 5.967  48.618 7.261   0.305  2.302  F1   NIL 19 
NIL C18  C18  C 0 1 Y N N 27.868 1.587  53.051 -0.184  2.080  -0.818 C18  NIL 20 
NIL C25  C25  C 0 1 Y N N 27.514 1.002  54.276 -0.009  3.442  -1.068 C25  NIL 21 
NIL C23  C23  C 0 1 Y N N 28.205 -0.100 54.782 -1.104  4.246  -1.311 C23  NIL 22 
NIL C22  C22  C 0 1 Y N N 29.214 -0.711 54.055 -2.377  3.707  -1.308 C22  NIL 23 
NIL C27  C27  C 0 1 N N N 29.954 -1.917 54.616 -3.567  4.592  -1.573 C27  NIL 24 
NIL C21  C21  C 0 1 Y N N 29.501 -0.198 52.791 -2.563  2.352  -1.060 C21  NIL 25 
NIL C19  C19  C 0 1 Y N N 28.813 0.924  52.312 -1.469  1.535  -0.820 C19  NIL 26 
NIL N31  N31  N 0 1 N N N 30.620 -0.693 52.109 -3.853  1.812  -1.058 N31  NIL 27 
NIL C33  C33  C 0 1 Y N N 31.845 -0.034 52.230 -4.171  0.781  -0.189 C33  NIL 28 
NIL N40  N40  N 0 1 Y N N 32.157 1.011  52.986 -3.221  0.269  0.580  N40  NIL 29 
NIL C38  C38  C 0 1 Y N N 33.414 1.482  52.879 -3.484  -0.717 1.423  C38  NIL 30 
NIL C36  C36  C 0 1 Y N N 34.307 0.971  52.017 -4.772  -1.216 1.500  C36  NIL 31 
NIL C35  C35  C 0 1 Y N N 33.936 -0.081 51.256 -5.753  -0.655 0.677  C35  NIL 32 
NIL N34  N34  N 0 1 Y N N 32.708 -0.604 51.350 -5.417  0.337  -0.143 N34  NIL 33 
NIL C41  C41  C 0 1 Y N N 34.853 -0.762 50.305 -7.149  -1.155 0.721  C41  NIL 34 
NIL C49  C49  C 0 1 Y N N 36.184 -0.346 50.141 -8.130  -0.595 -0.101 C49  NIL 35 
NIL C47  C47  C 0 1 Y N N 36.988 -1.004 49.219 -9.418  -1.097 -0.022 C47  NIL 36 
NIL C45  C45  C 0 1 Y N N 36.444 -2.075 48.511 -9.690  -2.127 0.861  C45  NIL 37 
NIL N44  N44  N 0 1 Y N N 35.168 -2.477 48.629 -8.742  -2.635 1.625  N44  NIL 38 
NIL C42  C42  C 0 1 Y N N 34.400 -1.844 49.525 -7.502  -2.195 1.580  C42  NIL 39 
NIL HN14 HN14 H 0 0 N N N 25.820 2.703  53.913 2.357   2.676  -0.797 HN14 NIL 40 
NIL H9   H9   H 0 1 N N N 24.409 4.644  54.488 2.514   -0.820 -1.146 H9   NIL 41 
NIL H56  H56  H 0 1 N N N 22.645 5.475  55.749 2.550   -2.805 -1.688 H56  NIL 42 
NIL H58  H58  H 0 1 N N N 21.675 7.538  57.691 3.434   -5.608 -3.226 H58  NIL 43 
NIL H58A H58A H 0 0 N N N 20.303 8.430  56.948 3.437   -6.545 -1.712 H58A NIL 44 
NIL H58B H58B H 0 0 N N N 20.212 6.647  57.151 2.097   -5.428 -2.065 H58B NIL 45 
NIL H52  H52  H 0 1 N N N 22.036 8.152  52.547 6.390   -3.204 0.103  H52  NIL 46 
NIL H6   H6   H 0 1 N N N 22.520 6.637  51.215 6.366   -1.246 0.657  H6   NIL 47 
NIL H12  H12  H 0 1 N N N 25.395 3.526  50.452 4.394   2.533  0.726  H12  NIL 48 
NIL H25  H25  H 0 1 N N N 26.689 1.413  54.839 0.984   3.867  -1.071 H25  NIL 49 
NIL H23  H23  H 0 1 N N N 27.948 -0.484 55.758 -0.966  5.299  -1.504 H23  NIL 50 
NIL H27  H27  H 0 1 N N N 30.133 -2.645 53.811 -3.775  4.611  -2.643 H27  NIL 51 
NIL H27A H27A H 0 0 N N N 30.917 -1.593 55.037 -4.436  4.203  -1.041 H27A NIL 52 
NIL H27B H27B H 0 0 N N N 29.347 -2.385 55.405 -3.353  5.603  -1.227 H27B NIL 53 
NIL H19  H19  H 0 1 N N N 29.037 1.282  51.318 -1.611  0.481  -0.632 H19  NIL 54 
NIL HN31 HN31 H 0 0 N N N 30.542 -1.512 51.540 -4.525  2.159  -1.665 HN31 NIL 55 
NIL H38  H38  H 0 1 N N N 33.716 2.304  53.512 -2.702  -1.127 2.045  H38  NIL 56 
NIL H36  H36  H 0 1 N N N 35.298 1.391  51.934 -5.014  -2.020 2.179  H36  NIL 57 
NIL H49  H49  H 0 1 N N N 36.577 0.474  50.724 -7.890  0.209  -0.781 H49  NIL 58 
NIL H47  H47  H 0 1 N N N 38.009 -0.694 49.055 -10.202 -0.689 -0.642 H47  NIL 59 
NIL H45  H45  H 0 1 N N N 37.086 -2.612 47.828 -10.693 -2.520 0.925  H45  NIL 60 
NIL H42  H42  H 0 1 N N N 33.382 -2.180 49.656 -6.753  -2.640 2.218  H42  NIL 61 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
NIL O17 C16  DOUB N N 1  
NIL C16 N14  SING N N 2  
NIL C16 C18  SING N N 3  
NIL N14 C11  SING N N 4  
NIL C11 C9   DOUB N N 5  
NIL C11 C12  SING Y N 6  
NIL C9  C8   SING Y N 7  
NIL C8  N51  SING Y N 8  
NIL C8  C6   DOUB N N 9  
NIL N51 C56  SING N N 10 
NIL N51 C52  SING Y N 11 
NIL C56 C55  DOUB Y N 12 
NIL C55 C58  SING Y N 13 
NIL C55 N54  SING Y N 14 
NIL N54 C52  DOUB N N 15 
NIL C6  C5   SING N N 16 
NIL C12 C5   DOUB Y N 17 
NIL C5  C2   SING N N 18 
NIL C2  F4   SING N N 19 
NIL C2  F3   SING N N 20 
NIL C2  F1   SING Y N 21 
NIL C18 C25  DOUB N N 22 
NIL C18 C19  SING Y N 23 
NIL C25 C23  SING N N 24 
NIL C23 C22  DOUB Y N 25 
NIL C22 C27  SING N N 26 
NIL C22 C21  SING N N 27 
NIL C21 C19  DOUB N N 28 
NIL C21 N31  SING N N 29 
NIL N31 C33  SING N N 30 
NIL C33 N40  DOUB Y N 31 
NIL C33 N34  SING Y N 32 
NIL N40 C38  SING Y N 33 
NIL C38 C36  DOUB N N 34 
NIL C36 C35  SING Y N 35 
NIL C35 N34  DOUB N N 36 
NIL C35 C41  SING N N 37 
NIL C41 C49  DOUB Y N 38 
NIL C41 C42  SING N N 39 
NIL C49 C47  SING N N 40 
NIL C47 C45  DOUB N N 41 
NIL C45 N44  SING Y N 42 
NIL N44 C42  DOUB N N 43 
NIL N14 HN14 SING N N 44 
NIL C9  H9   SING N N 45 
NIL C56 H56  SING N N 46 
NIL C58 H58  SING Y N 47 
NIL C58 H58A SING Y N 48 
NIL C58 H58B SING Y N 49 
NIL C52 H52  SING Y N 50 
NIL C6  H6   SING N N 51 
NIL C12 H12  SING Y N 52 
NIL C25 H25  SING N N 53 
NIL C23 H23  SING Y N 54 
NIL C27 H27  SING N N 55 
NIL C27 H27A SING Y N 56 
NIL C27 H27B SING Y N 57 
NIL C19 H19  SING Y N 58 
NIL N31 HN31 SING N N 59 
NIL C38 H38  SING Y N 60 
NIL C36 H36  SING N N 61 
NIL C49 H49  SING Y N 62 
NIL C47 H47  SING N N 63 
NIL C45 H45  SING Y N 64 
NIL C42 H42  SING N N 65 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
NIL SMILES           ACDLabs              10.04 FC(F)(F)c1cc(cc(c1)n2cc(nc2)C)NC(=O)c5ccc(c(Nc4nc(c3cccnc3)ccn4)c5)C                                                                                                                         
NIL InChI            InChI                1.02b InChI=1/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)/f/h35,37H 
NIL InChIKey         InChI                1.02b HHZIURLSWUIHRB-YESWCKIVCC                                                                                                                                                                    
NIL SMILES_CANONICAL CACTVS               3.341 Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F                                                                                                                         
NIL SMILES           CACTVS               3.341 Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F                                                                                                                         
NIL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F                                                                                                                           
NIL SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NIL "SYSTEMATIC NAME" 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 
NIL "SYSTEMATIC NAME" "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     
# 
