data_AM6
# 
_chem_comp.id                                    AM6 
_chem_comp.name                                  2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H32 F3 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-21 
_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                        603.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AM6 
_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        3BYU 
_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 
AM6 C9   C9   C 0 1 Y N N 16.411 -2.668 42.829 -4.809 4.751  -1.162 C9   AM6 1  
AM6 C10  C10  C 0 1 Y N N 15.515 -1.763 42.184 -5.529 3.621  -0.822 C10  AM6 2  
AM6 C11  C11  C 0 1 Y N N 16.008 -0.793 41.234 -4.881 2.511  -0.294 C11  AM6 3  
AM6 N3   N3   N 0 1 N N N 15.081 -0.014 40.586 -5.614 1.370  0.048  N3   AM6 4  
AM6 C7   C7   C 0 1 N N N 15.236 0.786  39.439 -5.076 0.146  -0.125 C7   AM6 5  
AM6 C14  C14  C 0 1 Y N N 14.042 1.469  39.011 -5.886 -1.062 0.141  C14  AM6 6  
AM6 C15  C15  C 0 1 Y N N 13.219 2.087  40.004 -7.234 -0.940 0.483  C15  AM6 7  
AM6 C19  C19  C 0 1 Y N N 12.059 2.796  39.625 -7.984 -2.072 0.730  C19  AM6 8  
AM6 C18  C18  C 0 1 Y N N 11.730 2.883  38.246 -7.404 -3.324 0.639  C18  AM6 9  
AM6 C17  C17  C 0 1 Y N N 12.528 2.275  37.197 -6.068 -3.451 0.300  C17  AM6 10 
AM6 C16  C16  C 0 1 Y N N 13.711 1.548  37.594 -5.308 -2.329 0.045  C16  AM6 11 
AM6 C20  C20  C 0 1 N N N 12.070 2.448  35.707 -5.444 -4.819 0.204  C20  AM6 12 
AM6 F1   F1   F 0 1 N N N 11.130 3.303  35.499 -6.405 -5.792 0.498  F1   AM6 13 
AM6 F3   F3   F 0 1 N N N 11.522 1.312  35.252 -4.959 -5.020 -1.093 F3   AM6 14 
AM6 F2   F2   F 0 1 N N N 13.095 2.944  34.977 -4.388 -4.916 1.117  F2   AM6 15 
AM6 C12  C12  C 0 1 Y N N 17.392 -0.674 40.905 -3.508 2.534  -0.107 C12  AM6 16 
AM6 C13  C13  C 0 1 Y N N 18.255 -1.589 41.562 -2.781 3.674  -0.451 C13  AM6 17 
AM6 C21  C21  C 0 1 Y N N 17.797 -2.565 42.491 -3.442 4.784  -0.980 C21  AM6 18 
AM6 C22  C22  C 0 1 N N N 18.838 -3.497 43.068 -2.661 6.018  -1.353 C22  AM6 19 
AM6 N1   N1   N 0 1 Y N N 23.134 -3.394 38.569 2.563  3.807  1.263  N1   AM6 20 
AM6 C23  C23  C 0 1 Y N N 21.846 -3.276 38.886 1.266  3.790  1.003  C23  AM6 21 
AM6 C24  C24  C 0 1 Y N N 21.449 -2.543 40.072 0.706  2.652  0.429  C24  AM6 22 
AM6 C25  C25  C 0 1 Y N N 22.432 -1.944 40.917 1.539  1.572  0.150  C25  AM6 23 
AM6 N4   N4   N 0 1 Y N N 23.634 -2.108 40.539 2.827  1.661  0.438  N4   AM6 24 
AM6 C26  C26  C 0 1 Y N N 23.977 -2.807 39.400 3.325  2.760  0.984  C26  AM6 25 
AM6 N6   N6   N 0 1 N N N 20.157 -2.415 40.394 -0.664 2.595  0.139  N6   AM6 26 
AM6 C8   C8   C 0 1 N N N 19.647 -1.476 41.277 -1.316 3.707  -0.254 C8   AM6 27 
AM6 O2   O2   O 0 1 N N N 20.257 -0.564 41.830 -0.700 4.737  -0.447 O2   AM6 28 
AM6 N7   N7   N 0 1 N N N 25.221 -2.884 39.107 4.681  2.817  1.271  N7   AM6 29 
AM6 O1   O1   O 0 1 N N N 16.274 0.961  38.793 -3.925 0.035  -0.500 O1   AM6 30 
AM6 C27  C27  C 0 1 N N N 14.569 0.876  36.539 -3.855 -2.469 -0.330 C27  AM6 31 
AM6 C28  C28  C 0 1 Y N N 27.016 0.109  40.456 7.434  0.379  1.288  C28  AM6 32 
AM6 C29  C29  C 0 1 Y N N 28.345 -0.549 40.381 7.191  -0.301 0.101  C29  AM6 33 
AM6 C30  C30  C 0 1 Y N N 28.485 -1.962 39.890 6.112  0.058  -0.696 C30  AM6 34 
AM6 C31  C31  C 0 1 Y N N 27.297 -2.758 39.458 5.280  1.090  -0.308 C31  AM6 35 
AM6 C5   C5   C 0 1 Y N N 26.109 -2.006 39.566 5.524  1.770  0.878  C5   AM6 36 
AM6 C32  C32  C 0 1 Y N N 25.881 -0.623 40.029 6.603  1.411  1.675  C32  AM6 37 
AM6 C1   C1   C 0 1 N N N 30.137 1.003  42.961 9.101  -3.465 0.317  C1   AM6 38 
AM6 N2   N2   N 0 1 N N N 31.482 0.741  42.321 8.663  -4.042 -0.962 N2   AM6 39 
AM6 C3   C3   C 0 1 N N N 31.592 -0.511 41.480 8.586  -3.008 -2.004 C3   AM6 40 
AM6 C4   C4   C 0 1 N N N 30.828 -0.075 40.367 7.596  -1.924 -1.571 C4   AM6 41 
AM6 N5   N5   N 0 1 N N N 29.384 0.242  40.771 8.034  -1.347 -0.292 N5   AM6 42 
AM6 C6   C6   C 0 1 N N N 29.378 1.424  41.786 8.111  -2.381 0.750  C6   AM6 43 
AM6 C2   C2   C 0 1 N N N 32.154 0.325  43.522 7.378  -4.736 -0.814 C2   AM6 44 
AM6 H9   H9   H 0 1 N N N 16.058 -3.399 43.541 -5.318 5.609  -1.576 H9   AM6 45 
AM6 H10  H10  H 0 1 N N N 14.459 -1.804 42.408 -6.600 3.601  -0.967 H10  AM6 46 
AM6 HN3  HN3  H 0 1 N N N 14.165 -0.016 40.987 -6.510 1.459  0.410  HN3  AM6 47 
AM6 H15  H15  H 0 1 N N N 13.486 2.011  41.048 -7.688 0.037  0.555  H15  AM6 48 
AM6 H19  H19  H 0 1 N N N 11.433 3.264  40.370 -9.027 -1.979 0.996  H19  AM6 49 
AM6 H18  H18  H 0 1 N N N 10.842 3.429  37.964 -7.995 -4.206 0.834  H18  AM6 50 
AM6 H12  H12  H 0 1 N N N 17.757 0.062  40.204 -3.002 1.672  0.303  H12  AM6 51 
AM6 H22  H22  H 0 1 N N N 19.594 -3.723 42.301 -2.504 6.630  -0.465 H22  AM6 52 
AM6 H22A H22A H 0 0 N N N 19.323 -3.016 43.930 -1.697 5.726  -1.770 H22A AM6 53 
AM6 H22B H22B H 0 0 N N N 18.355 -4.430 43.393 -3.219 6.590  -2.095 H22B AM6 54 
AM6 H23  H23  H 0 1 N N N 21.094 -3.728 38.257 0.650  4.647  1.233  H23  AM6 55 
AM6 H25  H25  H 0 1 N N N 22.173 -1.393 41.809 1.139  0.673  -0.294 H25  AM6 56 
AM6 HN6  HN6  H 0 1 N N N 19.510 -3.045 39.965 -1.143 1.755  0.221  HN6  AM6 57 
AM6 HN7  HN7  H 0 1 N N N 25.535 -3.627 38.515 5.045  3.581  1.744  HN7  AM6 58 
AM6 H27  H27  H 0 1 N N N 13.972 0.713  35.629 -3.236 -2.330 0.555  H27  AM6 59 
AM6 H27A H27A H 0 0 N N N 15.430 1.519  36.303 -3.681 -3.464 -0.742 H27A AM6 60 
AM6 H27B H27B H 0 0 N N N 14.927 -0.092 36.920 -3.598 -1.717 -1.076 H27B AM6 61 
AM6 H28  H28  H 0 1 N N N 26.917 1.119  40.826 8.271  0.097  1.910  H28  AM6 62 
AM6 H30  H30  H 0 1 N N N 29.466 -2.412 39.848 5.923  -0.470 -1.619 H30  AM6 63 
AM6 H31  H31  H 0 1 N N N 27.342 -3.779 39.108 4.441  1.369  -0.928 H31  AM6 64 
AM6 H32  H32  H 0 1 N N N 24.892 -0.188 40.042 6.792  1.939  2.598  H32  AM6 65 
AM6 H1   H1   H 0 1 N N N 29.714 0.110  43.445 9.138  -4.247 1.075  H1   AM6 66 
AM6 H1A  H1A  H 0 1 N N N 30.153 1.732  43.785 10.091 -3.026 0.198  H1A  AM6 67 
AM6 H3   H3   H 0 1 N N N 32.628 -0.775 41.222 9.571  -2.564 -2.149 H3   AM6 68 
AM6 H3A  H3A  H 0 1 N N N 31.249 -1.440 41.960 8.248  -3.457 -2.938 H3A  AM6 69 
AM6 H4   H4   H 0 1 N N N 31.289 0.834  39.954 7.559  -1.141 -2.329 H4   AM6 70 
AM6 H4A  H4A  H 0 1 N N N 30.811 -0.882 39.620 6.606  -2.363 -1.452 H4A  AM6 71 
AM6 H6   H6   H 0 1 N N N 28.345 1.671  42.072 7.126  -2.825 0.895  H6   AM6 72 
AM6 H6A  H6A  H 0 1 N N N 29.831 2.320  41.336 8.449  -1.932 1.684  H6A  AM6 73 
AM6 H2   H2   H 0 1 N N N 33.231 0.219  43.322 6.621  -4.031 -0.471 H2   AM6 74 
AM6 H2A  H2A  H 0 1 N N N 32.000 1.079  44.308 7.077  -5.154 -1.775 H2A  AM6 75 
AM6 H2B  H2B  H 0 1 N N N 31.746 -0.641 43.854 7.481  -5.540 -0.085 H2B  AM6 76 
# 
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 
AM6 C9  C10  DOUB Y N 1  
AM6 C9  C21  SING Y N 2  
AM6 C10 C11  SING N N 3  
AM6 C11 N3   SING Y N 4  
AM6 C11 C12  DOUB N N 5  
AM6 N3  C7   SING N N 6  
AM6 C7  C14  SING Y N 7  
AM6 C7  O1   DOUB N N 8  
AM6 C14 C15  DOUB N N 9  
AM6 C14 C16  SING N N 10 
AM6 C15 C19  SING N N 11 
AM6 C19 C18  DOUB Y N 12 
AM6 C18 C17  SING Y N 13 
AM6 C17 C16  DOUB Y N 14 
AM6 C17 C20  SING N N 15 
AM6 C16 C27  SING Y N 16 
AM6 C20 F1   SING N N 17 
AM6 C20 F3   SING Y N 18 
AM6 C20 F2   SING N N 19 
AM6 C12 C13  SING Y N 20 
AM6 C13 C21  DOUB N N 21 
AM6 C13 C8   SING N N 22 
AM6 C21 C22  SING N N 23 
AM6 N1  C23  DOUB N N 24 
AM6 N1  C26  SING N N 25 
AM6 C23 C24  SING Y N 26 
AM6 C24 C25  DOUB N N 27 
AM6 C24 N6   SING Y N 28 
AM6 C25 N4   SING N N 29 
AM6 N4  C26  DOUB N N 30 
AM6 C26 N7   SING N N 31 
AM6 N6  C8   SING N N 32 
AM6 C8  O2   DOUB N N 33 
AM6 N7  C5   SING Y N 34 
AM6 C28 C29  DOUB Y N 35 
AM6 C28 C32  SING Y N 36 
AM6 C29 C30  SING N N 37 
AM6 C29 N5   SING Y N 38 
AM6 C30 C31  DOUB N N 39 
AM6 C31 C5   SING Y N 40 
AM6 C5  C32  DOUB N N 41 
AM6 C1  N2   SING Y N 42 
AM6 C1  C6   SING N N 43 
AM6 N2  C3   SING N N 44 
AM6 N2  C2   SING N N 45 
AM6 C3  C4   SING N N 46 
AM6 C4  N5   SING N N 47 
AM6 N5  C6   SING N N 48 
AM6 C9  H9   SING N N 49 
AM6 C10 H10  SING N N 50 
AM6 N3  HN3  SING N N 51 
AM6 C15 H15  SING Y N 52 
AM6 C19 H19  SING Y N 53 
AM6 C18 H18  SING N N 54 
AM6 C12 H12  SING Y N 55 
AM6 C22 H22  SING N N 56 
AM6 C22 H22A SING Y N 57 
AM6 C22 H22B SING N N 58 
AM6 C23 H23  SING Y N 59 
AM6 C25 H25  SING N N 60 
AM6 N6  HN6  SING Y N 61 
AM6 N7  HN7  SING N N 62 
AM6 C27 H27  SING N N 63 
AM6 C27 H27A SING N N 64 
AM6 C27 H27B SING N N 65 
AM6 C28 H28  SING N N 66 
AM6 C30 H30  SING N N 67 
AM6 C31 H31  SING N N 68 
AM6 C32 H32  SING N N 69 
AM6 C1  H1   SING N N 70 
AM6 C1  H1A  SING N N 71 
AM6 C3  H3   SING N N 72 
AM6 C3  H3A  SING N N 73 
AM6 C4  H4   SING N N 74 
AM6 C4  H4A  SING N N 75 
AM6 C6  H6   SING N N 76 
AM6 C6  H6A  SING N N 77 
AM6 C2  H2   SING N N 78 
AM6 C2  H2A  SING N N 79 
AM6 C2  H2B  SING N N 80 
# 
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 
AM6 SMILES           ACDLabs              10.04 FC(F)(F)c1cccc(c1C)C(=O)Nc2cc(c(cc2)C)C(=O)Nc3cnc(nc3)Nc4ccc(cc4)N5CCN(C)CC5 
AM6 InChI            InChI                1.02b 
InChI=1/C32H32F3N7O2/c1-20-7-8-23(38-29(43)26-5-4-6-28(21(26)2)32(33,34)35)17-27(20)30(44)39-24-18-36-31(37-19-24)40-22-9-11-25(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,43)(H,39,44)(H,36,37,40)/f/h38-40H 
AM6 InChIKey         InChI                1.02b YNJXLRWECIJSPA-PHPSLVJNCL 
AM6 SMILES_CANONICAL CACTVS               3.341 CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(c5C)C(F)(F)F)ccc4C)cn3)cc2 
AM6 SMILES           CACTVS               3.341 CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(c5C)C(F)(F)F)ccc4C)cn3)cc2 
AM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(CC4)C)NC(=O)c5cccc(c5C)C(F)(F)F 
AM6 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(CC4)C)NC(=O)c5cccc(c5C)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 
AM6 "SYSTEMATIC NAME" ACDLabs              10.04 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide     
AM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methyl-N-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-5-yl]-5-[[2-methyl-3-(trifluoromethyl)phenyl]carbonylamino]benzamide 
# 
