data_G92 # _chem_comp.id G92 _chem_comp.name "[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 F3 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-07 _chem_comp.pdbx_modified_date 2019-02-22 _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 461.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G92 _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 6HKM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 G92 C4 C1 C 0 1 Y N N -0.903 -35.947 -8.302 3.357 -1.429 0.896 C4 G92 1 G92 C5 C2 C 0 1 Y N N -2.049 -35.305 -8.701 4.396 -0.827 1.571 C5 G92 2 G92 C6 C3 C 0 1 Y N N -2.197 -34.906 -10.026 5.338 -0.079 0.876 C6 G92 3 G92 C8 C4 C 0 1 N N N -3.561 -32.939 -10.107 7.293 1.267 0.768 C8 G92 4 G92 C13 C5 C 0 1 Y N N -0.042 -35.818 -10.554 4.205 -0.538 -1.186 C13 G92 5 G92 C15 C6 C 0 1 N N N 2.456 -38.979 -7.981 -0.243 -2.337 -1.569 C15 G92 6 G92 C17 C7 C 0 1 N N N 1.509 -41.024 -9.140 -1.660 -0.531 -0.584 C17 G92 7 G92 C20 C8 C 0 1 Y N N 1.960 -42.105 -10.092 -2.673 0.543 -0.888 C20 G92 8 G92 C22 C9 C 0 1 Y N N 2.430 -42.668 -12.292 -3.256 2.493 -1.977 C22 G92 9 G92 C24 C10 C 0 1 Y N N 2.808 -44.314 -10.719 -4.870 1.540 -0.646 C24 G92 10 G92 C26 C11 C 0 1 Y N N 3.228 -46.044 -9.084 -6.520 0.506 0.744 C26 G92 11 G92 C28 C12 C 0 1 N N N 3.347 -48.485 -9.481 -8.642 1.562 0.915 C28 G92 12 G92 O1 O1 O 0 1 N N N 2.339 -36.269 -8.628 2.382 -2.631 -2.192 O1 G92 13 G92 C2 C13 C 0 1 N N N 1.317 -36.914 -8.764 2.148 -1.940 -1.220 C2 G92 14 G92 C3 C14 C 0 1 Y N N 0.111 -36.212 -9.230 3.255 -1.291 -0.491 C3 G92 15 G92 O7 O2 O 0 1 N N N -3.328 -34.287 -10.432 6.360 0.513 1.544 O7 G92 16 G92 F9 F1 F 0 1 N N N -4.867 -32.656 -10.473 7.897 0.431 -0.177 F9 G92 17 G92 F10 F2 F 0 1 N N N -3.415 -32.705 -8.739 6.623 2.305 0.112 F10 G92 18 G92 F11 F3 F 0 1 N N N -2.674 -32.164 -10.830 8.274 1.804 1.610 F11 G92 19 G92 C12 C15 C 0 1 Y N N -1.194 -35.173 -10.949 5.237 0.065 -0.503 C12 G92 20 G92 N14 N1 N 0 1 N N N 1.274 -38.243 -8.477 0.876 -1.766 -0.807 N14 G92 21 G92 C16 C16 C 0 1 N N N 2.757 -40.178 -8.885 -1.247 -1.223 -1.885 C16 G92 22 G92 C18 C17 C 0 1 N N N 0.431 -40.112 -9.717 -0.427 0.099 0.075 C18 G92 23 G92 C19 C18 C 0 1 N N N 0.065 -39.083 -8.642 0.583 -1.002 0.413 C19 G92 24 G92 N21 N2 N 0 1 Y N N 2.025 -41.796 -11.383 -2.376 1.543 -1.695 N21 G92 25 G92 N23 N3 N 0 1 Y N N 2.808 -43.895 -11.990 -4.470 2.508 -1.481 N23 G92 26 G92 C25 C19 C 0 1 Y N N 3.226 -45.614 -10.393 -6.158 1.522 -0.095 C25 G92 27 G92 O27 O3 O 0 1 N N N 3.651 -47.296 -8.733 -7.770 0.489 1.275 O27 G92 28 G92 C29 C20 C 0 1 Y N N 2.806 -45.173 -8.051 -5.619 -0.522 1.062 C29 G92 29 G92 O30 O4 O 0 1 N N N 2.844 -45.661 -6.769 -6.008 -1.521 1.898 O30 G92 30 G92 C31 C21 C 0 1 N N N 2.265 -44.971 -5.650 -5.047 -2.538 2.184 C31 G92 31 G92 C32 C22 C 0 1 Y N N 2.384 -43.886 -8.348 -4.357 -0.531 0.542 C32 G92 32 G92 C33 C23 C 0 1 Y N N 2.375 -43.412 -9.686 -3.958 0.500 -0.322 C33 G92 33 G92 H1 H1 H 0 1 N N N -0.784 -36.248 -7.272 2.626 -2.011 1.437 H1 G92 34 G92 H2 H2 H 0 1 N N N -2.835 -35.110 -7.987 4.477 -0.936 2.642 H2 G92 35 G92 H3 H3 H 0 1 N N N 0.740 -36.017 -11.272 4.129 -0.430 -2.258 H3 G92 36 G92 H4 H4 H 0 1 N N N 2.258 -39.336 -6.960 0.130 -2.767 -2.498 H4 G92 37 G92 H5 H5 H 0 1 N N N 3.325 -38.305 -7.972 -0.731 -3.111 -0.977 H5 G92 38 G92 H6 H6 H 0 1 N N N 1.159 -41.470 -8.197 -2.099 -1.263 0.093 H6 G92 39 G92 H7 H7 H 0 1 N N N 2.452 -42.361 -13.327 -2.962 3.286 -2.648 H7 G92 40 G92 H8 H8 H 0 1 N N N 3.804 -49.356 -8.988 -8.203 2.509 1.229 H8 G92 41 G92 H9 H9 H 0 1 N N N 2.256 -48.620 -9.527 -8.784 1.568 -0.166 H9 G92 42 G92 H10 H10 H 0 1 N N N 3.748 -48.389 -10.501 -9.606 1.428 1.407 H10 G92 43 G92 H11 H11 H 0 1 N N N -1.317 -34.874 -11.979 5.971 0.647 -1.040 H11 G92 44 G92 H12 H12 H 0 1 N N N 3.520 -40.806 -8.402 -0.785 -0.497 -2.553 H12 G92 45 G92 H13 H13 H 0 1 N N N 3.141 -39.810 -9.848 -2.126 -1.652 -2.365 H13 G92 46 G92 H14 H14 H 0 1 N N N 0.814 -39.599 -10.611 0.028 0.813 -0.612 H14 G92 47 G92 H15 H15 H 0 1 N N N -0.456 -40.704 -9.986 -0.725 0.612 0.989 H15 G92 48 G92 H16 H16 H 0 1 N N N -0.788 -38.470 -8.970 0.162 -1.665 1.168 H16 G92 49 G92 H17 H17 H 0 1 N N N -0.186 -39.586 -7.697 1.502 -0.552 0.791 H17 G92 50 G92 H18 H18 H 0 1 N N N 3.549 -46.284 -11.176 -6.861 2.307 -0.333 H18 G92 51 G92 H19 H19 H 0 1 N N N 2.423 -45.559 -4.734 -5.484 -3.272 2.862 H19 G92 52 G92 H20 H20 H 0 1 N N N 2.742 -43.986 -5.540 -4.752 -3.030 1.258 H20 G92 53 G92 H21 H21 H 0 1 N N N 1.186 -44.839 -5.819 -4.171 -2.089 2.652 H21 G92 54 G92 H22 H22 H 0 1 N N N 2.058 -43.235 -7.550 -3.671 -1.326 0.793 H22 G92 55 # # 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 G92 C22 N23 DOUB Y N 1 G92 C22 N21 SING Y N 2 G92 N23 C24 SING Y N 3 G92 N21 C20 DOUB Y N 4 G92 C12 C13 DOUB Y N 5 G92 C12 C6 SING Y N 6 G92 F11 C8 SING N N 7 G92 C24 C25 DOUB Y N 8 G92 C24 C33 SING Y N 9 G92 C13 C3 SING Y N 10 G92 F9 C8 SING N N 11 G92 O7 C8 SING N N 12 G92 O7 C6 SING N N 13 G92 C25 C26 SING Y N 14 G92 C8 F10 SING N N 15 G92 C20 C33 SING Y N 16 G92 C20 C17 SING N N 17 G92 C6 C5 DOUB Y N 18 G92 C18 C17 SING N N 19 G92 C18 C19 SING N N 20 G92 C33 C32 DOUB Y N 21 G92 C28 O27 SING N N 22 G92 C3 C2 SING N N 23 G92 C3 C4 DOUB Y N 24 G92 C17 C16 SING N N 25 G92 C26 O27 SING N N 26 G92 C26 C29 DOUB Y N 27 G92 C16 C15 SING N N 28 G92 C2 O1 DOUB N N 29 G92 C2 N14 SING N N 30 G92 C5 C4 SING Y N 31 G92 C19 N14 SING N N 32 G92 N14 C15 SING N N 33 G92 C32 C29 SING Y N 34 G92 C29 O30 SING N N 35 G92 O30 C31 SING N N 36 G92 C4 H1 SING N N 37 G92 C5 H2 SING N N 38 G92 C13 H3 SING N N 39 G92 C15 H4 SING N N 40 G92 C15 H5 SING N N 41 G92 C17 H6 SING N N 42 G92 C22 H7 SING N N 43 G92 C28 H8 SING N N 44 G92 C28 H9 SING N N 45 G92 C28 H10 SING N N 46 G92 C12 H11 SING N N 47 G92 C16 H12 SING N N 48 G92 C16 H13 SING N N 49 G92 C18 H14 SING N N 50 G92 C18 H15 SING N N 51 G92 C19 H16 SING N N 52 G92 C19 H17 SING N N 53 G92 C25 H18 SING N N 54 G92 C31 H19 SING N N 55 G92 C31 H20 SING N N 56 G92 C31 H21 SING N N 57 G92 C32 H22 SING N N 58 # # 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 G92 InChI InChI 1.03 "InChI=1S/C23H22F3N3O4/c1-31-19-11-17-18(12-20(19)32-2)27-13-28-21(17)14-7-9-29(10-8-14)22(30)15-3-5-16(6-4-15)33-23(24,25)26/h3-6,11-14H,7-10H2,1-2H3" G92 InChIKey InChI 1.03 SRRBAUZQZOASOY-UHFFFAOYSA-N G92 SMILES_CANONICAL CACTVS 3.385 "COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC" G92 SMILES CACTVS 3.385 "COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC" G92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4)OC(F)(F)F" G92 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4)OC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id G92 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G92 "Create component" 2018-09-07 EBI G92 "Initial release" 2019-02-27 RCSB ##