data_G0H # _chem_comp.id G0H _chem_comp.name "4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H20 F3 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-21 _chem_comp.pdbx_modified_date 2019-08-23 _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 499.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0H _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 6HES _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 G0H FBI F1 F 0 1 N N N -56.646 -14.146 89.985 7.671 1.146 0.344 FBI G0H 1 G0H CBH C1 C 0 1 N N N -55.841 -14.715 89.431 7.139 -0.148 0.322 CBH G0H 2 G0H FBJ F2 F 0 1 N N N -54.854 -14.122 89.502 8.029 -1.006 -0.333 FBJ G0H 3 G0H FBK F3 F 0 1 N N N -56.070 -14.866 88.521 6.940 -0.593 1.633 FBK G0H 4 G0H CAM C2 C 0 1 Y N N -55.578 -15.999 90.070 5.822 -0.137 -0.410 CAM G0H 5 G0H CAL C3 C 0 1 Y N N -54.797 -16.994 89.446 4.783 0.648 0.051 CAL G0H 6 G0H CAN C4 C 0 1 Y N N -56.086 -16.308 91.341 5.656 -0.909 -1.545 CAN G0H 7 G0H CAO C5 C 0 1 Y N N -55.800 -17.509 91.968 4.449 -0.901 -2.220 CAO G0H 8 G0H CAP C6 C 0 1 Y N N -55.030 -18.461 91.311 3.404 -0.123 -1.762 CAP G0H 9 G0H CAK C7 C 0 1 Y N N -54.492 -18.232 90.044 3.569 0.658 -0.624 CAK G0H 10 G0H NAJ N1 N 0 1 N N N -53.765 -19.254 89.461 2.516 1.452 -0.160 NAJ G0H 11 G0H CAH C8 C 0 1 N N N -52.790 -19.085 88.521 1.241 1.092 -0.409 CAH G0H 12 G0H OAI O1 O 0 1 N N N -52.487 -17.978 88.123 1.003 0.030 -0.951 OAI G0H 13 G0H CAE C9 C 0 1 Y N N -52.232 -20.226 87.868 0.131 1.989 -0.023 CAE G0H 14 G0H CAD C10 C 0 1 Y N N -51.241 -20.043 86.894 -1.191 1.572 -0.174 CAD G0H 15 G0H CAF C11 C 0 1 Y N N -52.666 -21.532 88.093 0.403 3.255 0.499 CAF G0H 16 G0H CAA C12 C 0 1 Y N N -52.100 -22.586 87.373 -0.635 4.091 0.859 CAA G0H 17 G0H CAB C13 C 0 1 Y N N -51.115 -22.406 86.407 -1.945 3.679 0.704 CAB G0H 18 G0H CAG C14 C 0 1 N N N -50.584 -23.503 85.688 -3.072 4.598 1.100 CAG G0H 19 G0H CAC C15 C 0 1 Y N N -50.678 -21.101 86.190 -2.227 2.417 0.196 CAC G0H 20 G0H NBB N2 N 0 1 N N N -49.754 -20.886 85.241 -3.554 2.005 0.041 NBB G0H 21 G0H C6 C16 C 0 1 Y N N -48.444 -20.806 85.496 -3.861 0.660 0.016 C6 G0H 22 G0H N1 N3 N 0 1 Y N N -47.992 -21.209 86.666 -2.936 -0.252 0.274 N1 G0H 23 G0H C5 C17 C 0 1 Y N N -47.551 -20.325 84.516 -5.175 0.220 -0.280 C5 G0H 24 G0H CAZ C18 C 0 1 Y N N -47.847 -19.854 83.245 -6.212 1.116 -0.560 CAZ G0H 25 G0H CAY C19 C 0 1 Y N N -46.865 -19.370 82.361 -7.459 0.636 -0.839 CAY G0H 26 G0H CAX C20 C 0 1 Y N N -45.571 -19.401 82.779 -7.712 -0.732 -0.850 CAX G0H 27 G0H CAW C21 C 0 1 Y N N -45.248 -19.854 84.013 -6.724 -1.632 -0.581 CAW G0H 28 G0H C4 C22 C 0 1 Y N N -46.218 -20.309 84.888 -5.431 -1.173 -0.291 C4 G0H 29 G0H N3 N4 N 0 1 Y N N -45.856 -20.729 86.082 -4.425 -2.016 -0.021 N3 G0H 30 G0H C2 C23 C 0 1 Y N N -46.711 -21.190 86.972 -3.220 -1.553 0.253 C2 G0H 31 G0H CBA C24 C 0 1 Y N N -46.384 -21.638 88.250 -2.137 -2.521 0.551 CBA G0H 32 G0H CBC C25 C 0 1 Y N N -45.082 -21.739 88.612 -2.362 -3.896 0.435 CBC G0H 33 G0H CBD C26 C 0 1 Y N N -44.774 -22.175 89.886 -1.318 -4.758 0.724 CBD G0H 34 G0H CBE C27 C 0 1 Y N N -45.738 -22.509 90.809 -0.098 -4.237 1.115 CBE G0H 35 G0H NBF N5 N 0 1 Y N N -47.074 -22.395 90.415 0.084 -2.934 1.215 NBF G0H 36 G0H CBG C28 C 0 1 Y N N -47.382 -21.960 89.134 -0.877 -2.075 0.946 CBG G0H 37 G0H H1 H1 H 0 1 N N N -54.412 -16.796 88.457 4.914 1.254 0.935 H1 G0H 38 G0H H2 H2 H 0 1 N N N -56.717 -15.590 91.844 6.471 -1.518 -1.906 H2 G0H 39 G0H H3 H3 H 0 1 N N N -56.173 -17.705 92.962 4.322 -1.505 -3.106 H3 G0H 40 G0H H4 H4 H 0 1 N N N -54.842 -19.408 91.796 2.462 -0.117 -2.289 H4 G0H 41 G0H H5 H5 H 0 1 N N N -53.970 -20.189 89.751 2.702 2.261 0.341 H5 G0H 42 G0H H6 H6 H 0 1 N N N -50.901 -19.040 86.682 -1.408 0.594 -0.578 H6 G0H 43 G0H H7 H7 H 0 1 N N N -53.438 -21.728 88.822 1.426 3.581 0.622 H7 G0H 44 G0H H8 H8 H 0 1 N N N -52.443 -23.590 87.576 -0.422 5.069 1.264 H8 G0H 45 G0H H9 H9 H 0 1 N N N -49.715 -23.909 86.227 -3.356 5.214 0.246 H9 G0H 46 G0H H10 H10 H 0 1 N N N -51.353 -24.284 85.590 -3.929 4.005 1.421 H10 G0H 47 G0H H11 H11 H 0 1 N N N -50.271 -23.169 84.688 -2.748 5.239 1.919 H11 G0H 48 G0H H12 H12 H 0 1 N N N -50.061 -20.780 84.295 -4.259 2.665 -0.050 H12 G0H 49 G0H H13 H13 H 0 1 N N N -48.877 -19.859 82.920 -6.028 2.180 -0.554 H13 G0H 50 G0H H14 H14 H 0 1 N N N -47.129 -18.988 81.386 -8.260 1.328 -1.054 H14 G0H 51 G0H H15 H15 H 0 1 N N N -44.790 -19.059 82.116 -8.708 -1.086 -1.073 H15 G0H 52 G0H H16 H16 H 0 1 N N N -44.213 -19.860 84.320 -6.935 -2.691 -0.593 H16 G0H 53 G0H H17 H17 H 0 1 N N N -44.298 -21.483 87.915 -3.325 -4.276 0.128 H17 G0H 54 G0H H18 H18 H 0 1 N N N -43.735 -22.257 90.169 -1.455 -5.827 0.646 H18 G0H 55 G0H H19 H19 H 0 1 N N N -45.472 -22.846 91.800 0.718 -4.907 1.341 H19 G0H 56 G0H H20 H20 H 0 1 N N N -48.415 -21.874 88.831 -0.688 -1.015 1.036 H20 G0H 57 # # 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 G0H CAY CAX DOUB Y N 1 G0H CAY CAZ SING Y N 2 G0H CAX CAW SING Y N 3 G0H CAZ C5 DOUB Y N 4 G0H CAW C4 DOUB Y N 5 G0H C5 C4 SING Y N 6 G0H C5 C6 SING Y N 7 G0H C4 N3 SING Y N 8 G0H NBB C6 SING N N 9 G0H NBB CAC SING N N 10 G0H C6 N1 DOUB Y N 11 G0H CAG CAB SING N N 12 G0H N3 C2 DOUB Y N 13 G0H CAC CAB DOUB Y N 14 G0H CAC CAD SING Y N 15 G0H CAB CAA SING Y N 16 G0H N1 C2 SING Y N 17 G0H CAD CAE DOUB Y N 18 G0H C2 CBA SING N N 19 G0H CAA CAF DOUB Y N 20 G0H CAE CAF SING Y N 21 G0H CAE CAH SING N N 22 G0H OAI CAH DOUB N N 23 G0H CBA CBC DOUB Y N 24 G0H CBA CBG SING Y N 25 G0H CAH NAJ SING N N 26 G0H FBK CBH SING N N 27 G0H CBC CBD SING Y N 28 G0H CBG NBF DOUB Y N 29 G0H CBH FBJ SING N N 30 G0H CBH FBI SING N N 31 G0H CBH CAM SING N N 32 G0H CAL CAK DOUB Y N 33 G0H CAL CAM SING Y N 34 G0H NAJ CAK SING N N 35 G0H CBD CBE DOUB Y N 36 G0H CAK CAP SING Y N 37 G0H CAM CAN DOUB Y N 38 G0H NBF CBE SING Y N 39 G0H CAP CAO DOUB Y N 40 G0H CAN CAO SING Y N 41 G0H CAL H1 SING N N 42 G0H CAN H2 SING N N 43 G0H CAO H3 SING N N 44 G0H CAP H4 SING N N 45 G0H NAJ H5 SING N N 46 G0H CAD H6 SING N N 47 G0H CAF H7 SING N N 48 G0H CAA H8 SING N N 49 G0H CAG H9 SING N N 50 G0H CAG H10 SING N N 51 G0H CAG H11 SING N N 52 G0H NBB H12 SING N N 53 G0H CAZ H13 SING N N 54 G0H CAY H14 SING N N 55 G0H CAX H15 SING N N 56 G0H CAW H16 SING N N 57 G0H CBC H17 SING N N 58 G0H CBD H18 SING N N 59 G0H CBE H19 SING N N 60 G0H CBG H20 SING N N 61 # # 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 G0H InChI InChI 1.03 "InChI=1S/C28H20F3N5O/c1-17-11-12-18(27(37)33-21-8-4-7-20(15-21)28(29,30)31)14-24(17)35-26-22-9-2-3-10-23(22)34-25(36-26)19-6-5-13-32-16-19/h2-16H,1H3,(H,33,37)(H,34,35,36)" G0H InChIKey InChI 1.03 IGEHRXWXMHBWMM-UHFFFAOYSA-N G0H SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0H SMILES CACTVS 3.385 "Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3ccccc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0H SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3ccccc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id G0H _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-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{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 G0H "Create component" 2018-08-21 EBI G0H "Initial release" 2019-08-28 RCSB ##