data_G0K # _chem_comp.id G0K _chem_comp.name "4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H19 F3 N6 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 500.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0K _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 6HEV _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 G0K FBI F1 F 0 1 N N N -55.912 -11.902 90.309 -8.038 -1.014 0.331 FBI G0K 1 G0K CBB C1 C 0 1 N N N -57.011 -12.641 90.154 -7.149 -0.154 -0.323 CBB G0K 2 G0K FBJ F2 F 0 1 N N N -58.022 -12.007 90.745 -6.950 -0.599 -1.634 FBJ G0K 3 G0K FBK F3 F 0 1 N N N -57.271 -12.728 88.917 -7.683 1.139 -0.345 FBK G0K 4 G0K CAX C2 C 0 1 Y N N -56.831 -13.933 90.719 -5.832 -0.141 0.409 CAX G0K 5 G0K CAZ C3 C 0 1 Y N N -56.057 -14.920 90.079 -4.794 0.645 -0.052 CAZ G0K 6 G0K CAW C4 C 0 1 Y N N -57.423 -14.240 91.939 -5.666 -0.913 1.544 CAW G0K 7 G0K CAY C5 C 0 1 Y N N -57.231 -15.503 92.496 -4.458 -0.904 2.219 CAY G0K 8 G0K CBA C6 C 0 1 Y N N -56.456 -16.469 91.860 -3.415 -0.124 1.760 CBA G0K 9 G0K CAV C7 C 0 1 Y N N -55.830 -16.190 90.645 -3.581 0.656 0.623 CAV G0K 10 G0K NAU N1 N 0 1 N N N -55.111 -17.201 90.068 -2.528 1.452 0.160 NAU G0K 11 G0K CAT C8 C 0 1 N N N -54.129 -17.009 89.144 -1.253 1.094 0.409 CAT G0K 12 G0K OBC O1 O 0 1 N N N -53.759 -15.902 88.740 -1.014 0.032 0.951 OBC G0K 13 G0K CAO C9 C 0 1 Y N N -53.608 -18.155 88.501 -0.144 1.992 0.023 CAO G0K 14 G0K CAP C10 C 0 1 Y N N -52.593 -17.975 87.563 1.178 1.576 0.174 CAP G0K 15 G0K CAQ C11 C 0 1 Y N N -54.121 -19.442 88.691 -0.418 3.258 -0.499 CAQ G0K 16 G0K CAR C12 C 0 1 Y N N -53.603 -20.522 87.973 0.619 4.095 -0.858 CAR G0K 17 G0K CAS C13 C 0 1 Y N N -52.579 -20.336 87.037 1.930 3.685 -0.703 CAS G0K 18 G0K CBD C14 C 0 1 N N N -52.057 -21.430 86.315 3.056 4.606 -1.098 CBD G0K 19 G0K CAN C15 C 0 1 Y N N -52.079 -19.053 86.839 2.213 2.423 -0.195 CAN G0K 20 G0K NAM N2 N 0 1 N N N -51.111 -18.896 85.909 3.541 2.013 -0.040 NAM G0K 21 G0K C6 C16 C 0 1 Y N N -49.796 -18.651 86.108 3.849 0.669 -0.016 C6 G0K 22 G0K N1 N3 N 0 1 Y N N -49.165 -18.089 85.060 2.925 -0.245 -0.274 N1 G0K 23 G0K C5 C17 C 0 1 Y N N -49.064 -18.941 87.277 5.163 0.231 0.280 C5 G0K 24 G0K CBG C18 C 0 1 Y N N -49.585 -19.516 88.437 6.202 1.127 0.561 CBG G0K 25 G0K CBE C19 C 0 1 Y N N -48.758 -19.754 89.538 7.440 0.611 0.837 CBE G0K 26 G0K CBF C20 C 0 1 Y N N -47.421 -19.419 89.463 7.634 -0.766 0.832 CBF G0K 27 G0K NBH N4 N 0 1 Y N N -46.909 -18.847 88.296 6.655 -1.602 0.568 NBH G0K 28 G0K C4 C21 C 0 1 Y N N -47.698 -18.618 87.244 5.426 -1.162 0.292 C4 G0K 29 G0K N3 N5 N 0 1 Y N N -47.139 -18.063 86.158 4.421 -2.005 0.022 N3 G0K 30 G0K C2 C22 C 0 1 Y N N -47.860 -17.803 85.058 3.214 -1.544 -0.253 C2 G0K 31 G0K CAA C23 C 0 1 Y N N -47.265 -17.221 83.929 2.135 -2.516 -0.551 CAA G0K 32 G0K CAC C24 C 0 1 Y N N -45.896 -16.967 83.939 2.364 -3.890 -0.435 CAC G0K 33 G0K CAE C25 C 0 1 Y N N -45.290 -16.390 82.829 1.324 -4.756 -0.724 CAE G0K 34 G0K CAF C26 C 0 1 Y N N -46.053 -16.064 81.720 0.102 -4.239 -1.116 CAF G0K 35 G0K NAD N6 N 0 1 Y N N -47.427 -16.313 81.702 -0.085 -2.937 -1.217 NAD G0K 36 G0K CAB C27 C 0 1 Y N N -48.033 -16.891 82.822 0.873 -2.074 -0.947 CAB G0K 37 G0K H1 H1 H 0 1 N N N -55.621 -14.695 89.117 -4.926 1.251 -0.936 H1 G0K 38 G0K H2 H2 H 0 1 N N N -58.027 -13.505 92.451 -6.480 -1.524 1.905 H2 G0K 39 G0K H3 H3 H 0 1 N N N -57.694 -15.738 93.443 -4.332 -1.508 3.106 H3 G0K 40 G0K H4 H4 H 0 1 N N N -56.338 -17.443 92.311 -2.473 -0.118 2.288 H4 G0K 41 G0K H5 H5 H 0 1 N N N -55.320 -18.140 90.342 -2.716 2.261 -0.341 H5 G0K 42 G0K H6 H6 H 0 1 N N N -52.197 -16.985 87.393 1.396 0.599 0.578 H6 G0K 43 G0K H7 H7 H 0 1 N N N -54.922 -19.602 89.397 -1.441 3.582 -0.622 H7 G0K 44 G0K H8 H8 H 0 1 N N N -53.997 -21.513 88.142 0.405 5.074 -1.262 H8 G0K 45 G0K H9 H9 H 0 1 N N N -51.217 -21.870 86.872 3.339 5.221 -0.243 H9 G0K 46 G0K H10 H10 H 0 1 N N N -52.843 -22.187 86.178 3.914 4.014 -1.418 H10 G0K 47 G0K H11 H11 H 0 1 N N N -51.704 -21.085 85.332 2.731 5.248 -1.916 H11 G0K 48 G0K H12 H12 H 0 1 N N N -51.403 -18.970 84.956 4.245 2.674 0.051 H12 G0K 49 G0K H13 H13 H 0 1 N N N -50.632 -19.778 88.484 6.031 2.193 0.559 H13 G0K 50 G0K H14 H14 H 0 1 N N N -49.161 -20.195 90.438 8.265 1.272 1.057 H14 G0K 51 G0K H15 H15 H 0 1 N N N -46.771 -19.599 90.306 8.615 -1.160 1.051 H15 G0K 52 G0K H16 H16 H 0 1 N N N -45.306 -17.218 84.808 3.328 -4.267 -0.128 H16 G0K 53 G0K H17 H17 H 0 1 N N N -44.227 -16.196 82.831 1.464 -5.824 -0.646 H17 G0K 54 G0K H18 H18 H 0 1 N N N -45.580 -15.613 80.860 -0.712 -4.911 -1.342 H18 G0K 55 G0K H19 H19 H 0 1 N N N -49.096 -17.080 82.825 0.683 -1.015 -1.041 H19 G0K 56 # # 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 G0K NAD CAF DOUB Y N 1 G0K NAD CAB SING Y N 2 G0K CAF CAE SING Y N 3 G0K CAB CAA DOUB Y N 4 G0K CAE CAC DOUB Y N 5 G0K CAA CAC SING Y N 6 G0K CAA C2 SING N N 7 G0K C2 N1 DOUB Y N 8 G0K C2 N3 SING Y N 9 G0K N1 C6 SING Y N 10 G0K NAM C6 SING N N 11 G0K NAM CAN SING N N 12 G0K C6 C5 DOUB Y N 13 G0K N3 C4 DOUB Y N 14 G0K CBD CAS SING N N 15 G0K CAN CAS DOUB Y N 16 G0K CAN CAP SING Y N 17 G0K CAS CAR SING Y N 18 G0K C4 C5 SING Y N 19 G0K C4 NBH SING Y N 20 G0K C5 CBG SING Y N 21 G0K CAP CAO DOUB Y N 22 G0K CAR CAQ DOUB Y N 23 G0K NBH CBF DOUB Y N 24 G0K CBG CBE DOUB Y N 25 G0K CAO CAQ SING Y N 26 G0K CAO CAT SING N N 27 G0K OBC CAT DOUB N N 28 G0K FBK CBB SING N N 29 G0K CAT NAU SING N N 30 G0K CBF CBE SING Y N 31 G0K NAU CAV SING N N 32 G0K CAZ CAV DOUB Y N 33 G0K CAZ CAX SING Y N 34 G0K CBB FBI SING N N 35 G0K CBB CAX SING N N 36 G0K CBB FBJ SING N N 37 G0K CAV CBA SING Y N 38 G0K CAX CAW DOUB Y N 39 G0K CBA CAY DOUB Y N 40 G0K CAW CAY SING Y N 41 G0K CAZ H1 SING N N 42 G0K CAW H2 SING N N 43 G0K CAY H3 SING N N 44 G0K CBA H4 SING N N 45 G0K NAU H5 SING N N 46 G0K CAP H6 SING N N 47 G0K CAQ H7 SING N N 48 G0K CAR H8 SING N N 49 G0K CBD H9 SING N N 50 G0K CBD H10 SING N N 51 G0K CBD H11 SING N N 52 G0K NAM H12 SING N N 53 G0K CBG H13 SING N N 54 G0K CBE H14 SING N N 55 G0K CBF H15 SING N N 56 G0K CAC H16 SING N N 57 G0K CAE H17 SING N N 58 G0K CAF H18 SING N N 59 G0K CAB H19 SING N N 60 # # 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 G0K InChI InChI 1.03 "InChI=1S/C27H19F3N6O/c1-16-9-10-17(26(37)33-20-7-2-6-19(14-20)27(28,29)30)13-22(16)34-25-21-8-4-12-32-24(21)35-23(36-25)18-5-3-11-31-15-18/h2-15H,1H3,(H,33,37)(H,32,34,35,36)" G0K InChIKey InChI 1.03 SNMQSFPKJXPDDI-UHFFFAOYSA-N G0K SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1Nc2nc(nc3ncccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0K SMILES CACTVS 3.385 "Cc1ccc(cc1Nc2nc(nc3ncccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3cccnc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0K SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3cccnc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id G0K _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-ylpyrido[2,3-d]pyrimidin-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 G0K "Create component" 2018-08-21 EBI G0K "Initial release" 2019-08-28 RCSB ##