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 2021-03-01 _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 Y 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 Y N 9 NIL N51 C56 SING Y N 10 NIL N51 C52 SING Y N 11 NIL C56 C55 DOUB Y N 12 NIL C55 C58 SING N N 13 NIL C55 N54 SING Y N 14 NIL N54 C52 DOUB Y N 15 NIL C6 C5 SING Y 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 N N 21 NIL C18 C25 DOUB Y N 22 NIL C18 C19 SING Y N 23 NIL C25 C23 SING Y N 24 NIL C23 C22 DOUB Y N 25 NIL C22 C27 SING N N 26 NIL C22 C21 SING Y N 27 NIL C21 C19 DOUB Y 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 Y N 34 NIL C36 C35 SING Y N 35 NIL C35 N34 DOUB Y N 36 NIL C35 C41 SING Y N 37 NIL C41 C49 DOUB Y N 38 NIL C41 C42 SING Y N 39 NIL C49 C47 SING Y N 40 NIL C47 C45 DOUB Y N 41 NIL C45 N44 SING Y N 42 NIL N44 C42 DOUB Y 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 N N 47 NIL C58 H58A SING N N 48 NIL C58 H58B SING N N 49 NIL C52 H52 SING N N 50 NIL C6 H6 SING N N 51 NIL C12 H12 SING N N 52 NIL C25 H25 SING N N 53 NIL C23 H23 SING N N 54 NIL C27 H27 SING N N 55 NIL C27 H27A SING N N 56 NIL C27 H27B SING N N 57 NIL C19 H19 SING N N 58 NIL N31 HN31 SING N N 59 NIL C38 H38 SING N N 60 NIL C36 H36 SING N N 61 NIL C49 H49 SING N N 62 NIL C47 H47 SING N N 63 NIL C45 H45 SING N 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 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" NIL InChI InChI 1.03 "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)" NIL InChIKey InChI 1.03 HHZIURLSWUIHRB-UHFFFAOYSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NIL "Create component" 2008-04-11 RCSB NIL "Modify aromatic_flag" 2011-06-04 RCSB NIL "Modify descriptor" 2011-06-04 RCSB NIL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NIL _pdbx_chem_comp_synonyms.name "4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##