data_G6I # _chem_comp.id G6I _chem_comp.name "N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H24 F3 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-03 _chem_comp.pdbx_modified_date 2012-11-02 _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 571.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6I _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 4EQU _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 G6I CAA CAA C 0 1 N N N 66.786 26.267 15.103 12.663 -0.884 -0.804 CAA G6I 1 G6I OBC OBC O 0 1 N N N 66.596 25.931 13.703 11.515 -1.565 -0.293 OBC G6I 2 G6I CBH CBH C 0 1 Y N N 66.894 24.635 13.337 10.376 -0.835 -0.153 CBH G6I 3 G6I CAR CAR C 0 1 Y N N 67.127 23.609 14.267 9.225 -1.434 0.338 CAR G6I 4 G6I CAP CAP C 0 1 Y N N 67.417 22.308 13.839 8.069 -0.694 0.482 CAP G6I 5 G6I CAS CAS C 0 1 Y N N 66.961 24.335 11.977 10.368 0.509 -0.494 CAS G6I 6 G6I CAQ CAQ C 0 1 Y N N 67.264 23.051 11.549 9.212 1.251 -0.351 CAQ G6I 7 G6I CBF CBF C 0 1 Y N N 67.497 22.016 12.464 8.058 0.651 0.135 CBF G6I 8 G6I NBA NBA N 0 1 N N N 67.778 20.802 11.938 6.885 1.402 0.281 NBA G6I 9 G6I CBK CBK C 0 1 Y N N 68.122 19.682 12.594 5.655 0.809 0.074 CBK G6I 10 G6I NAY NAY N 0 1 Y N N 68.151 19.574 13.941 4.540 1.489 0.319 NAY G6I 11 G6I NAW NAW N 0 1 Y N N 68.449 18.604 11.847 5.585 -0.442 -0.376 NAW G6I 12 G6I CAJ CAJ C 0 1 Y N N 68.793 17.473 12.457 4.409 -1.010 -0.575 CAJ G6I 13 G6I NAX NAX N 0 1 Y N N 68.818 17.356 13.786 3.297 -0.341 -0.328 NAX G6I 14 G6I CBM CBM C 0 1 Y N N 68.500 18.413 14.550 3.357 0.913 0.118 CBM G6I 15 G6I CBO CBO C 0 1 Y N N 68.511 18.327 15.955 2.111 1.665 0.390 CBO G6I 16 G6I CAN CAN C 0 1 Y N N 68.263 19.506 16.664 2.158 3.017 0.733 CAN G6I 17 G6I CAG CAG C 0 1 Y N N 68.255 19.476 18.058 0.964 3.676 0.978 CAG G6I 18 G6I CAI CAI C 0 1 Y N N 68.487 18.278 18.713 -0.228 2.984 0.876 CAI G6I 19 G6I NAV NAV N 0 1 Y N N 68.715 17.161 18.033 -0.250 1.706 0.550 NAV G6I 20 G6I CBN CBN C 0 1 Y N N 68.744 17.130 16.690 0.862 1.032 0.301 CBN G6I 21 G6I NBB NBB N 0 1 N N N 68.992 15.953 16.099 0.792 -0.309 -0.044 NBB G6I 22 G6I CBL CBL C 0 1 Y N N 69.332 14.845 16.781 -0.435 -0.977 -0.007 CBL G6I 23 G6I CAT CAT C 0 1 Y N N 68.413 13.792 16.892 -1.600 -0.311 -0.362 CAT G6I 24 G6I CBE CBE C 0 1 Y N N 70.598 14.694 17.360 -0.490 -2.311 0.381 CBE G6I 25 G6I CAB CAB C 0 1 N N N 71.676 15.759 17.294 0.775 -3.036 0.761 CAB G6I 26 G6I CAM CAM C 0 1 Y N N 70.914 13.534 18.037 -1.702 -2.972 0.418 CAM G6I 27 G6I CAO CAO C 0 1 Y N N 69.993 12.520 18.150 -2.864 -2.310 0.070 CAO G6I 28 G6I CBG CBG C 0 1 Y N N 68.738 12.614 17.581 -2.816 -0.978 -0.323 CBG G6I 29 G6I NAZ NAZ N 0 1 N N N 67.939 11.542 17.750 -3.992 -0.311 -0.680 NAZ G6I 30 G6I CBD CBD C 0 1 N N N 66.729 11.325 17.189 -5.154 -0.621 -0.072 CBD G6I 31 G6I OAC OAC O 0 1 N N N 66.159 12.099 16.420 -5.163 -1.400 0.861 OAC G6I 32 G6I CBI CBI C 0 1 Y N N 66.040 9.972 17.538 -6.418 -0.013 -0.539 CBI G6I 33 G6I CAU CAU C 0 1 Y N N 65.106 9.413 16.663 -7.622 -0.327 0.093 CAU G6I 34 G6I CAK CAK C 0 1 Y N N 66.316 9.294 18.724 -6.411 0.883 -1.609 CAK G6I 35 G6I CAH CAH C 0 1 Y N N 65.689 8.085 19.026 -7.595 1.447 -2.040 CAH G6I 36 G6I CAL CAL C 0 1 Y N N 64.766 7.530 18.143 -8.785 1.127 -1.413 CAL G6I 37 G6I CBJ CBJ C 0 1 Y N N 64.477 8.202 16.959 -8.798 0.244 -0.347 CBJ G6I 38 G6I CBP CBP C 0 1 N N N 63.451 7.616 15.984 -10.099 -0.094 0.333 CBP G6I 39 G6I FAF FAF F 0 1 N N N 62.702 8.587 15.498 -11.146 -0.009 -0.591 FAF G6I 40 G6I FAD FAD F 0 1 N N N 64.109 6.996 15.018 -10.034 -1.395 0.845 FAD G6I 41 G6I FAE FAE F 0 1 N N N 62.613 6.784 16.596 -10.327 0.807 1.379 FAE G6I 42 G6I H1 H1 H 0 1 N N N 66.516 27.321 15.268 12.441 -0.492 -1.797 H1 G6I 43 G6I H2 H2 H 0 1 N N N 66.146 25.624 15.725 12.923 -0.060 -0.139 H2 G6I 44 G6I H3 H3 H 0 1 N N N 67.840 26.111 15.378 13.500 -1.579 -0.867 H3 G6I 45 G6I H4 H4 H 0 1 N N N 67.082 23.826 15.324 9.234 -2.480 0.607 H4 G6I 46 G6I H5 H5 H 0 1 N N N 67.580 21.526 14.566 7.173 -1.161 0.864 H5 G6I 47 G6I H6 H6 H 0 1 N N N 66.775 25.111 11.249 11.265 0.976 -0.872 H6 G6I 48 G6I H7 H7 H 0 1 N N N 67.321 22.845 10.490 9.205 2.298 -0.616 H7 G6I 49 G6I H8 H8 H 0 1 N N N 67.723 20.730 10.942 6.937 2.339 0.527 H8 G6I 50 G6I H9 H9 H 0 1 N N N 69.062 16.618 11.854 4.357 -2.025 -0.940 H9 G6I 51 G6I H10 H10 H 0 1 N N N 68.079 20.431 16.137 3.102 3.537 0.807 H10 G6I 52 G6I H11 H11 H 0 1 N N N 68.070 20.378 18.622 0.965 4.722 1.246 H11 G6I 53 G6I H12 H12 H 0 1 N N N 68.482 18.252 19.793 -1.158 3.498 1.067 H12 G6I 54 G6I H13 H13 H 0 1 N N N 68.921 15.896 15.103 1.594 -0.784 -0.312 H13 G6I 55 G6I H14 H14 H 0 1 N N N 67.437 13.889 16.439 -1.560 0.724 -0.667 H14 G6I 56 G6I H15 H15 H 0 1 N N N 71.581 16.432 18.159 0.952 -2.922 1.830 H15 G6I 57 G6I H16 H16 H 0 1 N N N 72.666 15.280 17.309 0.673 -4.095 0.521 H16 G6I 58 G6I H17 H17 H 0 1 N N N 71.563 16.338 16.365 1.615 -2.617 0.207 H17 G6I 59 G6I H18 H18 H 0 1 N N N 71.892 13.422 18.481 -1.742 -4.008 0.719 H18 G6I 60 G6I H19 H19 H 0 1 N N N 70.257 11.627 18.697 -3.810 -2.829 0.100 H19 G6I 61 G6I H20 H20 H 0 1 N N N 68.280 10.826 18.359 -3.971 0.375 -1.366 H20 G6I 62 G6I H21 H21 H 0 1 N N N 64.866 9.925 15.743 -7.634 -1.016 0.925 H21 G6I 63 G6I H22 H22 H 0 1 N N N 67.027 9.712 19.421 -5.482 1.134 -2.099 H22 G6I 64 G6I H23 H23 H 0 1 N N N 65.921 7.576 19.950 -7.591 2.140 -2.868 H23 G6I 65 G6I H24 H24 H 0 1 N N N 64.282 6.592 18.374 -9.709 1.571 -1.753 H24 G6I 66 # 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 G6I CAQ CAS DOUB Y N 1 G6I CAQ CBF SING Y N 2 G6I NAW CAJ DOUB Y N 3 G6I NAW CBK SING Y N 4 G6I NBA CBF SING N N 5 G6I NBA CBK SING N N 6 G6I CAS CBH SING Y N 7 G6I CAJ NAX SING Y N 8 G6I CBF CAP DOUB Y N 9 G6I CBK NAY DOUB Y N 10 G6I CBH OBC SING N N 11 G6I CBH CAR DOUB Y N 12 G6I OBC CAA SING N N 13 G6I NAX CBM DOUB Y N 14 G6I CAP CAR SING Y N 15 G6I NAY CBM SING Y N 16 G6I CBM CBO SING N N 17 G6I FAD CBP SING N N 18 G6I FAF CBP SING N N 19 G6I CBO CAN DOUB Y N 20 G6I CBO CBN SING Y N 21 G6I CBP FAE SING N N 22 G6I CBP CBJ SING N N 23 G6I NBB CBN SING N N 24 G6I NBB CBL SING N N 25 G6I OAC CBD DOUB N N 26 G6I CAU CBJ DOUB Y N 27 G6I CAU CBI SING Y N 28 G6I CAN CAG SING Y N 29 G6I CBN NAV DOUB Y N 30 G6I CBL CAT DOUB Y N 31 G6I CBL CBE SING Y N 32 G6I CAT CBG SING Y N 33 G6I CBJ CAL SING Y N 34 G6I CBD CBI SING N N 35 G6I CBD NAZ SING N N 36 G6I CAB CBE SING N N 37 G6I CBE CAM DOUB Y N 38 G6I CBI CAK DOUB Y N 39 G6I CBG NAZ SING N N 40 G6I CBG CAO DOUB Y N 41 G6I NAV CAI SING Y N 42 G6I CAM CAO SING Y N 43 G6I CAG CAI DOUB Y N 44 G6I CAL CAH DOUB Y N 45 G6I CAK CAH SING Y N 46 G6I CAA H1 SING N N 47 G6I CAA H2 SING N N 48 G6I CAA H3 SING N N 49 G6I CAR H4 SING N N 50 G6I CAP H5 SING N N 51 G6I CAS H6 SING N N 52 G6I CAQ H7 SING N N 53 G6I NBA H8 SING N N 54 G6I CAJ H9 SING N N 55 G6I CAN H10 SING N N 56 G6I CAG H11 SING N N 57 G6I CAI H12 SING N N 58 G6I NBB H13 SING N N 59 G6I CAT H14 SING N N 60 G6I CAB H15 SING N N 61 G6I CAB H16 SING N N 62 G6I CAB H17 SING N N 63 G6I CAM H18 SING N N 64 G6I CAO H19 SING N N 65 G6I NAZ H20 SING N N 66 G6I CAU H21 SING N N 67 G6I CAK H22 SING N N 68 G6I CAH H23 SING N N 69 G6I CAL H24 SING N N 70 # 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 G6I SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4ccc(OC)cc4" G6I InChI InChI 1.03 "InChI=1S/C30H24F3N7O2/c1-18-8-9-22(37-28(41)19-5-3-6-20(15-19)30(31,32)33)16-25(18)39-26-24(7-4-14-34-26)27-35-17-36-29(40-27)38-21-10-12-23(42-2)13-11-21/h3-17H,1-2H3,(H,34,39)(H,37,41)(H,35,36,38,40)" G6I InChIKey InChI 1.03 FLZNVZVIUIDCOF-UHFFFAOYSA-N G6I SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc1" G6I SMILES CACTVS 3.370 "COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc1" G6I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5cccc(c5)C(F)(F)F" G6I SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5cccc(c5)C(F)(F)F" # 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 G6I "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl)benzamide" G6I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[[3-[4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]-4-methyl-phenyl]-3-(trifluoromethyl)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 G6I "Create component" 2012-05-03 RCSB G6I "Initial release" 2012-11-02 RCSB #