data_G0N # _chem_comp.id G0N _chem_comp.name "3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H20 F3 N7 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 527.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0N _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 6HEU _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 G0N FBK F1 F 0 1 N N N -57.347 -10.984 89.146 -8.426 -1.634 0.413 FBK G0N 1 G0N CBJ C1 C 0 1 N N N -57.053 -10.971 90.445 -7.645 -0.665 -0.227 CBJ G0N 2 G0N FBL F2 F 0 1 N N N -56.014 -10.255 90.601 -7.429 -1.044 -1.556 FBL G0N 3 G0N FBM F3 F 0 1 N N N -58.080 -10.375 91.118 -8.309 0.566 -0.194 FBM G0N 4 G0N CBF C2 C 0 1 Y N N -56.794 -12.277 90.964 -6.320 -0.540 0.481 CBF G0N 5 G0N CBE C3 C 0 1 Y N N -56.017 -13.226 90.269 -5.379 0.364 0.030 CBE G0N 6 G0N CBG C4 C 0 1 Y N N -57.302 -12.616 92.215 -6.050 -1.327 1.586 CBG G0N 7 G0N CBH C5 C 0 1 Y N N -57.052 -13.876 92.749 -4.837 -1.215 2.239 CBH G0N 8 G0N CBI C6 C 0 1 Y N N -56.278 -14.805 92.053 -3.890 -0.316 1.790 CBI G0N 9 G0N CBD C7 C 0 1 Y N N -55.734 -14.500 90.803 -4.159 0.479 0.683 CBD G0N 10 G0N NBB N1 N 0 1 N N N -55.019 -15.480 90.176 -3.204 1.395 0.229 NBB G0N 11 G0N CBA C8 C 0 1 N N N -54.004 -15.208 89.320 -1.894 1.162 0.439 CBA G0N 12 G0N OBC O1 O 0 1 N N N -53.654 -14.070 89.019 -1.535 0.113 0.939 OBC G0N 13 G0N CAL C9 C 0 1 Y N N -53.403 -16.311 88.684 -0.892 2.181 0.063 CAL G0N 14 G0N CAK C10 C 0 1 Y N N -52.450 -16.088 87.684 0.469 1.899 0.172 CAK G0N 15 G0N CAM C11 C 0 1 Y N N -53.753 -17.620 88.992 -1.305 3.429 -0.409 CAM G0N 16 G0N CAN C12 C 0 1 Y N N -53.143 -18.688 88.318 -0.368 4.379 -0.760 CAN G0N 17 G0N CAO C13 C 0 1 Y N N -52.190 -18.469 87.320 0.981 4.100 -0.647 CAO G0N 18 G0N CAZ C14 C 0 1 N N N -51.610 -19.568 86.666 1.998 5.143 -1.033 CAZ G0N 19 G0N CAJ C15 C 0 1 Y N N -51.834 -17.148 87.012 1.403 2.858 -0.188 CAJ G0N 20 G0N NAI N2 N 0 1 N N N -50.941 -16.940 86.021 2.769 2.582 -0.075 NAI G0N 21 G0N CAF C16 C 0 1 Y N N -49.616 -16.811 86.230 3.215 1.274 -0.112 CAF G0N 22 G0N NAA N3 N 0 1 Y N N -48.842 -16.304 85.237 2.365 0.290 -0.390 NAA G0N 23 G0N NAE N4 N 0 1 Y N N -49.046 -17.196 87.379 4.494 1.001 0.126 NAE G0N 24 G0N CAD C17 C 0 1 Y N N -47.720 -17.061 87.547 4.923 -0.256 0.090 CAD G0N 25 G0N CAH C18 C 0 1 Y N N -47.129 -17.450 88.738 6.351 -0.561 0.356 CAH G0N 26 G0N CAU C19 C 0 1 Y N N -47.918 -17.945 89.769 6.823 -1.876 0.318 CAU G0N 27 G0N CAV C20 C 0 1 Y N N -47.334 -18.343 90.971 8.159 -2.115 0.572 CAV G0N 28 G0N NAW N5 N 0 1 Y N N -45.943 -18.246 91.138 8.984 -1.124 0.847 NAW G0N 29 G0N CAX C21 C 0 1 Y N N -45.158 -17.737 90.094 8.579 0.130 0.893 CAX G0N 30 G0N CAY C22 C 0 1 Y N N -45.750 -17.343 88.895 7.260 0.459 0.646 CAY G0N 31 G0N NAC N6 N 0 1 Y N N -46.955 -16.552 86.567 4.072 -1.241 -0.183 NAC G0N 32 G0N CAB C23 C 0 1 Y N N -47.516 -16.167 85.404 2.794 -0.967 -0.426 CAB G0N 33 G0N CAG C24 C 0 1 Y N N -46.713 -15.632 84.399 1.845 -2.066 -0.736 CAG G0N 34 G0N CAP C25 C 0 1 Y N N -47.242 -15.330 83.145 2.248 -3.402 -0.668 CAP G0N 35 G0N CAQ C26 C 0 1 Y N N -46.415 -14.794 82.157 1.332 -4.393 -0.959 CAQ G0N 36 G0N NAR N7 N 0 1 Y N N -45.054 -14.551 82.404 0.094 -4.092 -1.298 NAR G0N 37 G0N CAS C27 C 0 1 Y N N -44.541 -14.850 83.663 -0.326 -2.845 -1.374 CAS G0N 38 G0N CAT C28 C 0 1 Y N N -45.368 -15.383 84.650 0.524 -1.792 -1.099 CAT G0N 39 G0N H1 H1 H 0 1 N N N -55.626 -12.969 89.296 -5.592 0.982 -0.831 H1 G0N 40 G0N H2 H2 H 0 1 N N N -57.890 -11.901 92.771 -6.790 -2.031 1.940 H2 G0N 41 G0N H3 H3 H 0 1 N N N -57.462 -14.138 93.713 -4.629 -1.831 3.101 H3 G0N 42 G0N H4 H4 H 0 1 N N N -56.096 -15.777 92.488 -2.942 -0.228 2.300 H4 G0N 43 G0N H5 H5 H 0 1 N N N -55.253 -16.435 90.355 -3.486 2.197 -0.238 H5 G0N 44 G0N H6 H6 H 0 1 N N N -52.184 -15.074 87.425 0.795 0.936 0.537 H6 G0N 45 G0N H7 H7 H 0 1 N N N -54.496 -17.815 89.751 -2.359 3.650 -0.499 H7 G0N 46 G0N H8 H8 H 0 1 N N N -53.416 -19.701 88.576 -0.690 5.343 -1.125 H8 G0N 47 G0N H9 H9 H 0 1 N N N -50.709 -19.886 87.211 2.237 5.757 -0.164 H9 G0N 48 G0N H10 H10 H 0 1 N N N -52.331 -20.398 86.635 2.903 4.653 -1.392 H10 G0N 49 G0N H11 H11 H 0 1 N N N -51.336 -19.281 85.640 1.589 5.775 -1.822 H11 G0N 50 G0N H12 H12 H 0 1 N N N -51.281 -16.878 85.082 3.404 3.308 0.028 H12 G0N 51 G0N H13 H13 H 0 1 N N N -48.987 -18.022 89.639 6.153 -2.693 0.094 H13 G0N 52 G0N H14 H14 H 0 1 N N N -47.950 -18.725 91.772 8.533 -3.128 0.545 H14 G0N 53 G0N H15 H15 H 0 1 N N N -44.089 -17.650 90.219 9.289 0.911 1.122 H15 G0N 54 G0N H16 H16 H 0 1 N N N -45.141 -16.956 88.091 6.937 1.488 0.680 H16 G0N 55 G0N H17 H17 H 0 1 N N N -48.287 -15.510 82.939 3.261 -3.656 -0.392 H17 G0N 56 G0N H18 H18 H 0 1 N N N -46.828 -14.562 81.187 1.634 -5.429 -0.909 H18 G0N 57 G0N H19 H19 H 0 1 N N N -43.498 -14.668 83.876 -1.350 -2.643 -1.655 H19 G0N 58 G0N H20 H20 H 0 1 N N N -44.958 -15.606 85.624 0.172 -0.773 -1.159 H20 G0N 59 # # 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 G0N CAQ NAR DOUB Y N 1 G0N CAQ CAP SING Y N 2 G0N NAR CAS SING Y N 3 G0N CAP CAG DOUB Y N 4 G0N CAS CAT DOUB Y N 5 G0N CAG CAT SING Y N 6 G0N CAG CAB SING N N 7 G0N NAA CAB DOUB Y N 8 G0N NAA CAF SING Y N 9 G0N CAB NAC SING Y N 10 G0N NAI CAF SING N N 11 G0N NAI CAJ SING N N 12 G0N CAF NAE DOUB Y N 13 G0N NAC CAD DOUB Y N 14 G0N CAZ CAO SING N N 15 G0N CAJ CAO DOUB Y N 16 G0N CAJ CAK SING Y N 17 G0N CAO CAN SING Y N 18 G0N NAE CAD SING Y N 19 G0N CAD CAH SING N N 20 G0N CAK CAL DOUB Y N 21 G0N CAN CAM DOUB Y N 22 G0N CAL CAM SING Y N 23 G0N CAL CBA SING N N 24 G0N CAH CAY DOUB Y N 25 G0N CAH CAU SING Y N 26 G0N CAY CAX SING Y N 27 G0N OBC CBA DOUB N N 28 G0N FBK CBJ SING N N 29 G0N CBA NBB SING N N 30 G0N CAU CAV DOUB Y N 31 G0N CAX NAW DOUB Y N 32 G0N NBB CBD SING N N 33 G0N CBE CBD DOUB Y N 34 G0N CBE CBF SING Y N 35 G0N CBJ FBL SING N N 36 G0N CBJ CBF SING N N 37 G0N CBJ FBM SING N N 38 G0N CBD CBI SING Y N 39 G0N CBF CBG DOUB Y N 40 G0N CAV NAW SING Y N 41 G0N CBI CBH DOUB Y N 42 G0N CBG CBH SING Y N 43 G0N CBE H1 SING N N 44 G0N CBG H2 SING N N 45 G0N CBH H3 SING N N 46 G0N CBI H4 SING N N 47 G0N NBB H5 SING N N 48 G0N CAK H6 SING N N 49 G0N CAM H7 SING N N 50 G0N CAN H8 SING N N 51 G0N CAZ H9 SING N N 52 G0N CAZ H10 SING N N 53 G0N CAZ H11 SING N N 54 G0N NAI H12 SING N N 55 G0N CAU H13 SING N N 56 G0N CAV H14 SING N N 57 G0N CAX H15 SING N N 58 G0N CAY H16 SING N N 59 G0N CAP H17 SING N N 60 G0N CAQ H18 SING N N 61 G0N CAS H19 SING N N 62 G0N CAT H20 SING N N 63 # # 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 G0N InChI InChI 1.03 "InChI=1S/C28H20F3N7O/c1-17-5-6-20(26(39)34-22-4-2-3-21(16-22)28(29,30)31)15-23(17)35-27-37-24(18-7-11-32-12-8-18)36-25(38-27)19-9-13-33-14-10-19/h2-16H,1H3,(H,34,39)(H,35,36,37,38)" G0N InChIKey InChI 1.03 QRGMMQTYOVICBC-UHFFFAOYSA-N G0N SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0N SMILES CACTVS 3.385 "Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F" G0N SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id G0N _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 "3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-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 G0N "Create component" 2018-08-21 EBI G0N "Initial release" 2019-08-28 RCSB ##