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 2021-03-01 _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 Y 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 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" 242 InChI InChI 1.03 "InChI=1S/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)" 242 InChIKey InChI 1.03 YEIASMOUYNOXGA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 242 "Create component" 2007-01-09 RCSB 242 "Modify aromatic_flag" 2011-06-04 RCSB 242 "Modify descriptor" 2011-06-04 RCSB 242 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 242 _pdbx_chem_comp_synonyms.name "AMINOQUINAZOLINE 1" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##