data_242
# 
_chem_comp.id                                    242 
_chem_comp.name                                  3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H17 F3 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "AMINOQUINAZOLINE 1" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        422.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     242 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
242 C4   C4   C 0 1 Y N N 91.245 36.819 11.002 3.413  -1.025 3.222   C4   242 1  
242 C2   C2   C 0 1 Y N N 90.270 37.658 11.654 2.868  -0.677 1.989   C2   242 2  
242 C3   C3   C 0 1 Y N N 88.947 37.019 12.042 2.906  0.688  1.658   C3   242 3  
242 N2   N2   N 0 1 Y N N 88.744 35.674 11.745 3.441  1.597  2.491   N2   242 4  
242 C1   C1   C 0 1 Y N N 89.714 34.991 11.119 3.937  1.134  3.657   C1   242 5  
242 N3   N3   N 0 1 Y N N 90.929 35.527 10.762 3.956  -0.140 4.080   N3   242 6  
242 C8   C8   C 0 1 Y N N 90.524 39.023 11.954 2.307  -1.619 1.110   C8   242 7  
242 C9   C9   C 0 1 Y N N 89.508 39.783 12.605 1.778  -1.205 -0.109  C9   242 8  
242 C10  C10  C 0 1 Y N N 88.206 39.177 12.986 1.810  0.143  -0.448  C10  242 9  
242 C11  C11  C 0 1 Y N N 87.913 37.810 12.714 2.370  1.074  0.432   C11  242 10 
242 N15  N15  N 0 1 N N N 89.472 33.705 10.856 4.496  2.095  4.527   N15  242 11 
242 C16  C16  C 0 1 Y N N 89.766 41.233 12.895 1.199  -2.170 -1.017  C16  242 12 
242 C17  C17  C 0 1 Y N N 90.121 41.562 14.237 2.017  -2.781 -1.970  C17  242 13 
242 C18  C18  C 0 1 Y N N 90.378 42.926 14.580 1.482  -3.715 -2.857  C18  242 14 
242 C19  C19  C 0 1 Y N N 90.282 43.990 13.587 0.127  -4.040 -2.793  C19  242 15 
242 C20  C20  C 0 1 Y N N 89.921 43.683 12.238 -0.692 -3.431 -1.843  C20  242 16 
242 C21  C21  C 0 1 Y N N 89.673 42.307 11.876 -0.157 -2.497 -0.956  C21  242 17 
242 C25  C25  C 0 1 N N N 89.316 42.043 10.403 -1.067 -1.865 0.048   C25  242 18 
242 C29  C29  C 0 1 N N N 90.722 43.172 15.983 2.336  -4.350 -3.848  C29  242 19 
242 O30  O30  O 0 1 N N N 91.053 42.241 16.747 3.546  -4.526 -3.649  O30  242 20 
242 N31  N31  N 0 1 N N N 90.697 44.481 16.410 1.680  -4.776 -5.013  N31  242 21 
242 C32  C32  C 0 1 Y N N 91.126 44.944 17.641 2.224  -5.453 -6.134  C32  242 22 
242 C33  C33  C 0 1 Y N N 92.147 44.232 18.391 1.394  -5.786 -7.190  C33  242 23 
242 C34  C34  C 0 1 Y N N 92.579 44.687 19.660 1.930  -6.450 -8.293  C34  242 24 
242 C35  C35  C 0 1 Y N N 91.987 45.921 20.189 3.286  -6.772 -8.322  C35  242 25 
242 C36  C36  C 0 1 Y N N 90.954 46.642 19.468 4.108  -6.429 -7.248  C36  242 26 
242 C37  C37  C 0 1 Y N N 90.548 46.144 18.196 3.572  -5.764 -6.145  C37  242 27 
242 C5   C5   C 0 1 N N N 93.679 43.892 20.406 1.052  -6.819 -9.441  C5   242 28 
242 F3   F3   F 0 1 N N N 94.200 44.652 21.333 1.711  -7.466 -10.448 F3   242 29 
242 F1   F1   F 0 1 N N N 94.630 43.548 19.576 0.023  -7.649 -9.098  F1   242 30 
242 F2   F2   F 0 1 N N N 93.144 42.793 20.922 0.467  -5.733 -10.025 F2   242 31 
242 H4   H4   H 0 1 N N N 92.207 37.215 10.712 3.429  -2.055 3.564   H4   242 32 
242 H8   H8   H 0 1 N N N 91.469 39.477 11.694 2.287  -2.672 1.385   H8   242 33 
242 H10  H10  H 0 1 N N N 87.465 39.787 13.481 1.404  0.491  -1.395  H10  242 34 
242 H11  H11  H 0 1 N N N 86.965 37.373 12.992 2.383  2.124  0.143   H11  242 35 
242 H151 1H15 H 0 0 N N N 89.411 33.572 9.867  4.393  1.976  5.514   H151 242 36 
242 H152 2H15 H 0 0 N N N 90.215 33.144 11.223 4.902  2.922  4.141   H152 242 37 
242 H17  H17  H 0 1 N N N 90.195 40.788 14.987 3.075  -2.531 -2.024  H17  242 38 
242 H19  H19  H 0 1 N N N 90.484 45.012 13.871 -0.300 -4.767 -3.479  H19  242 39 
242 H20  H20  H 0 1 N N N 89.835 44.468 11.501 -1.747 -3.692 -1.802  H20  242 40 
242 H251 1H25 H 0 0 N N N 88.223 41.980 10.296 -0.625 -1.923 1.049   H251 242 41 
242 H252 2H25 H 0 0 N N N 89.699 42.865 9.780  -1.251 -0.812 -0.194  H252 242 42 
242 H253 3H25 H 0 0 N N N 89.771 41.095 10.080 -2.043 -2.365 0.066   H253 242 43 
242 HN31 HN31 H 0 0 N N N 90.335 45.160 15.771 0.684  -4.574 -5.059  HN31 242 44 
242 H33  H33  H 0 1 N N N 92.585 43.338 17.972 0.336  -5.536 -7.169  H33  242 45 
242 H35  H35  H 0 1 N N N 92.329 46.303 21.140 3.713  -7.290 -9.177  H35  242 46 
242 H36  H36  H 0 1 N N N 90.505 47.532 19.884 5.164  -6.680 -7.270  H36  242 47 
242 H37  H37  H 0 1 N N N 89.793 46.675 17.636 4.222  -5.502 -5.314  H37  242 48 
# 
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 
242 C4  N3   DOUB Y N 1  
242 C4  C2   SING Y N 2  
242 C4  H4   SING N N 3  
242 C2  C8   DOUB Y N 4  
242 C2  C3   SING Y N 5  
242 C3  N2   SING Y N 6  
242 C3  C11  DOUB Y N 7  
242 N2  C1   DOUB Y N 8  
242 C1  N3   SING Y N 9  
242 C1  N15  SING N N 10 
242 C8  C9   SING Y N 11 
242 C8  H8   SING N N 12 
242 C9  C16  SING N N 13 
242 C9  C10  DOUB Y N 14 
242 C10 C11  SING Y N 15 
242 C10 H10  SING N N 16 
242 C11 H11  SING N N 17 
242 N15 H151 SING N N 18 
242 N15 H152 SING N N 19 
242 C16 C21  SING Y N 20 
242 C16 C17  DOUB Y N 21 
242 C17 C18  SING Y N 22 
242 C17 H17  SING N N 23 
242 C18 C19  DOUB Y N 24 
242 C18 C29  SING N N 25 
242 C19 C20  SING Y N 26 
242 C19 H19  SING N N 27 
242 C20 C21  DOUB Y N 28 
242 C20 H20  SING N N 29 
242 C21 C25  SING N N 30 
242 C25 H251 SING N N 31 
242 C25 H252 SING N N 32 
242 C25 H253 SING N N 33 
242 C29 N31  SING N N 34 
242 C29 O30  DOUB N N 35 
242 N31 C32  SING N N 36 
242 N31 HN31 SING N N 37 
242 C32 C37  DOUB Y N 38 
242 C32 C33  SING Y N 39 
242 C33 C34  DOUB Y N 40 
242 C33 H33  SING N N 41 
242 C34 C35  SING Y N 42 
242 C34 C5   SING N N 43 
242 C35 C36  DOUB Y N 44 
242 C35 H35  SING N N 45 
242 C36 C37  SING Y N 46 
242 C36 H36  SING N N 47 
242 C37 H37  SING N N 48 
242 C5  F1   SING N N 49 
242 C5  F2   SING N N 50 
242 C5  F3   SING N N 51 
# 
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 
242 SMILES           ACDLabs              10.04 FC(F)(F)c1cccc(c1)NC(=O)c4cc(c3cc2c(nc(nc2)N)cc3)c(cc4)C                                                                                                           
242 InChI            InChI                1.02b InChI=1/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)/f/h29H,27H2 
242 InChIKey         InChI                1.02b YEIASMOUYNOXGA-PDBGNUNECI                                                                                                                                          
242 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1c2ccc3nc(N)ncc3c2)C(=O)Nc4cccc(c4)C(F)(F)F                                                                                                               
242 SMILES           CACTVS               3.341 Cc1ccc(cc1c2ccc3nc(N)ncc3c2)C(=O)Nc4cccc(c4)C(F)(F)F                                                                                                               
242 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1c2ccc3c(c2)cnc(n3)N)C(=O)Nc4cccc(c4)C(F)(F)F                                                                                                             
242 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1c2ccc3c(c2)cnc(n3)N)C(=O)Nc4cccc(c4)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 
242 "SYSTEMATIC NAME" ACDLabs              10.04 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide 
242 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide 
# 
