data_G6H # _chem_comp.id G6H _chem_comp.name "N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H28 F3 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 631.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6H _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 3G6H _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 G6H CBQ CBQ C 0 1 N N N -5.130 -39.260 -27.497 7.169 -3.257 1.017 CBQ G6H 1 G6H OBP OBP O 0 1 N N N -3.964 -40.030 -27.147 8.372 -2.640 0.554 OBP G6H 2 G6H CAB CAB C 0 1 Y N N -2.775 -39.503 -27.597 8.333 -1.298 0.337 CAB G6H 3 G6H CAC CAC C 0 1 Y N N -2.756 -38.383 -28.449 7.162 -0.592 0.564 CAC G6H 4 G6H CAA CAA C 0 1 Y N N -1.571 -40.108 -27.179 9.469 -0.633 -0.108 CAA G6H 5 G6H OBO OBO O 0 1 N N N -1.625 -41.188 -26.334 10.622 -1.324 -0.327 OBO G6H 6 G6H CBR CBR C 0 1 N N N -2.111 -40.813 -24.971 10.818 -1.859 -1.638 CBR G6H 7 G6H CAF CAF C 0 1 Y N N -0.341 -39.586 -27.607 9.429 0.739 -0.330 CAF G6H 8 G6H OBS OBS O 0 1 N N N 0.893 -40.123 -27.252 10.540 1.390 -0.765 OBS G6H 9 G6H CBT CBT C 0 1 N N N 1.158 -40.659 -25.904 10.426 2.800 -0.972 CBT G6H 10 G6H CAE CAE C 0 1 Y N N -0.360 -38.470 -28.468 8.255 1.442 -0.107 CAE G6H 11 G6H CAD CAD C 0 1 Y N N -1.545 -37.848 -28.895 7.122 0.778 0.343 CAD G6H 12 G6H NAG NAG N 0 1 N N N -1.484 -36.787 -29.737 5.938 1.490 0.572 NAG G6H 13 G6H CAH CAH C 0 1 Y N N -2.512 -36.216 -30.405 4.718 0.912 0.284 CAH G6H 14 G6H NAI NAI N 0 1 Y N N -3.736 -36.793 -30.508 3.593 1.569 0.544 NAI G6H 15 G6H NAM NAM N 0 1 Y N N -2.332 -35.023 -30.990 4.667 -0.303 -0.259 NAM G6H 16 G6H CAL CAL C 0 1 Y N N -3.329 -34.420 -31.635 3.500 -0.858 -0.535 CAL G6H 17 G6H NAK NAK N 0 1 Y N N -4.533 -34.985 -31.742 2.378 -0.211 -0.274 NAK G6H 18 G6H CAJ CAJ C 0 1 Y N N -4.762 -36.201 -31.179 2.420 1.007 0.265 CAJ G6H 19 G6H CAN CAN C 0 1 Y N N -6.023 -36.852 -31.222 1.163 1.734 0.553 CAN G6H 20 G6H CAO CAO C 0 1 Y N N -6.137 -38.065 -30.539 1.193 3.060 0.991 CAO G6H 21 G6H CAP CAP C 0 1 Y N N -7.348 -38.771 -30.516 -0.010 3.696 1.247 CAP G6H 22 G6H CAQ CAQ C 0 1 Y N N -8.458 -38.239 -31.175 -1.196 3.009 1.064 CAQ G6H 23 G6H NAR NAR N 0 1 Y N N -8.344 -37.079 -31.815 -1.202 1.757 0.649 NAR G6H 24 G6H CAS CAS C 0 1 Y N N -7.192 -36.363 -31.865 -0.080 1.105 0.385 CAS G6H 25 G6H NAT NAT N 0 1 N N N -7.226 -35.195 -32.541 -0.134 -0.208 -0.055 NAT G6H 26 G6H CAU CAU C 0 1 Y N N -8.306 -34.806 -33.284 -1.357 -0.885 -0.087 CAU G6H 27 G6H CAV CAV C 0 1 Y N N -9.264 -33.895 -32.768 -2.526 -0.193 -0.368 CAV G6H 28 G6H CAZ CAZ C 0 1 Y N N -8.482 -35.291 -34.598 -1.401 -2.253 0.155 CAZ G6H 29 G6H CBA CBA C 0 1 N N N -7.509 -36.276 -35.274 -0.131 -3.007 0.453 CBA G6H 30 G6H CAY CAY C 0 1 Y N N -9.573 -34.875 -35.349 -2.609 -2.922 0.123 CAY G6H 31 G6H CAX CAX C 0 1 Y N N -10.512 -33.996 -34.827 -3.777 -2.235 -0.150 CAX G6H 32 G6H CAW CAW C 0 1 Y N N -10.385 -33.498 -33.539 -3.738 -0.868 -0.399 CAW G6H 33 G6H NBB NBB N 0 1 N N N -11.345 -32.630 -33.178 -4.919 -0.175 -0.681 NBB G6H 34 G6H CBC CBC C 0 1 N N N -11.499 -31.997 -32.014 -6.083 -0.574 -0.131 CBC G6H 35 G6H OBD OBD O 0 1 N N N -10.830 -32.212 -31.011 -6.090 -1.460 0.701 OBD G6H 36 G6H CBE CBE C 0 1 Y N N -12.663 -30.991 -31.941 -7.351 0.066 -0.540 CBE G6H 37 G6H CBJ CBJ C 0 1 Y N N -12.552 -29.878 -31.107 -8.558 -0.345 0.028 CBJ G6H 38 G6H CBF CBF C 0 1 Y N N -13.826 -31.164 -32.687 -7.346 1.088 -1.491 CBF G6H 39 G6H CBG CBG C 0 1 Y N N -14.865 -30.231 -32.597 -8.534 1.681 -1.868 CBG G6H 40 G6H CBH CBH C 0 1 Y N N -14.742 -29.129 -31.751 -9.727 1.264 -1.305 CBH G6H 41 G6H CBI CBI C 0 1 Y N N -13.584 -28.947 -30.999 -9.739 0.256 -0.358 CBI G6H 42 G6H CBK CBK C 0 1 N N N -13.424 -27.732 -30.053 -11.043 -0.186 0.254 CBK G6H 43 G6H FBL FBL F 0 1 N N N -13.452 -28.126 -28.788 -11.302 0.574 1.400 FBL G6H 44 G6H FBM FBM F 0 1 N N N -14.416 -26.871 -30.179 -12.077 -0.004 -0.670 FBM G6H 45 G6H FBN FBN F 0 1 N N N -12.268 -27.119 -30.307 -10.960 -1.539 0.600 FBN G6H 46 G6H HBQ HBQ H 0 1 N N N -5.725 -39.064 -26.593 6.876 -2.814 1.969 HBQ G6H 47 G6H HBQA HBQA H 0 0 N N N -4.818 -38.305 -27.945 6.376 -3.102 0.285 HBQA G6H 48 G6H HBQB HBQB H 0 0 N N N -5.737 -39.823 -28.221 7.337 -4.326 1.150 HBQB G6H 49 G6H HAC HAC H 0 1 N N N -3.687 -37.933 -28.761 6.280 -1.108 0.913 HAC G6H 50 G6H HBR HBR H 0 1 N N N -1.254 -40.721 -24.288 10.011 -2.553 -1.872 HBR G6H 51 G6H HBRA HBRA H 0 0 N N N -2.643 -39.852 -25.023 10.821 -1.046 -2.365 HBRA G6H 52 G6H HBRB HBRB H 0 0 N N N -2.794 -41.591 -24.599 11.772 -2.385 -1.676 HBRB G6H 53 G6H HBT HBT H 0 1 N N N 1.224 -41.756 -25.951 11.381 3.194 -1.319 HBT G6H 54 G6H HBTA HBTA H 0 0 N N N 2.107 -40.251 -25.527 9.659 2.997 -1.721 HBTA G6H 55 G6H HBTB HBTB H 0 0 N N N 0.340 -40.370 -25.228 10.152 3.284 -0.035 HBTB G6H 56 G6H HAE HAE H 0 1 N N N 0.582 -38.074 -28.816 8.224 2.508 -0.279 HAE G6H 57 G6H HNAG HNAG H 0 0 N N N -0.581 -36.383 -29.880 5.976 2.389 0.934 HNAG G6H 58 G6H HAL HAL H 0 1 N N N -3.159 -33.451 -32.082 3.463 -1.842 -0.977 HAL G6H 59 G6H HAO HAO H 0 1 N N N -5.279 -38.465 -30.020 2.132 3.576 1.127 HAO G6H 60 G6H HAP HAP H 0 1 N N N -7.421 -39.714 -29.995 -0.022 4.721 1.587 HAP G6H 61 G6H HAQ HAQ H 0 1 N N N -9.401 -38.765 -31.165 -2.134 3.506 1.264 HAQ G6H 62 G6H HNAT HNAT H 0 0 N N N -6.430 -34.591 -32.497 0.677 -0.658 -0.340 HNAT G6H 63 G6H HAV HAV H 0 1 N N N -9.137 -33.498 -31.772 -2.494 0.869 -0.560 HAV G6H 64 G6H HBA HBA H 0 1 N N N -7.277 -35.924 -36.290 0.048 -3.006 1.528 HBA G6H 65 G6H HBAA HBAA H 0 0 N N N -6.581 -36.336 -34.686 -0.227 -4.034 0.101 HBAA G6H 66 G6H HBAB HBAB H 0 0 N N N -7.974 -37.271 -35.328 0.705 -2.525 -0.055 HBAB G6H 67 G6H HAY HAY H 0 1 N N N -9.693 -35.242 -36.358 -2.642 -3.985 0.312 HAY G6H 68 G6H HAX HAX H 0 1 N N N -11.354 -33.695 -35.433 -4.719 -2.761 -0.175 HAX G6H 69 G6H HNBB HNBB H 0 0 N N N -12.035 -32.432 -33.874 -4.901 0.594 -1.273 HNBB G6H 70 G6H HBJ HBJ H 0 1 N N N -11.648 -29.735 -30.533 -8.568 -1.132 0.767 HBJ G6H 71 G6H HBF HBF H 0 1 N N N -13.926 -32.021 -33.337 -6.415 1.414 -1.930 HBF G6H 72 G6H HBG HBG H 0 1 N N N -15.762 -30.364 -33.183 -8.531 2.471 -2.603 HBG G6H 73 G6H HBH HBH H 0 1 N N N -15.548 -28.414 -31.679 -10.654 1.732 -1.603 HBH G6H 74 # 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 G6H CBQ OBP SING N N 1 G6H OBP CAB SING N N 2 G6H CAB CAC DOUB Y N 3 G6H CAB CAA SING Y N 4 G6H CAC CAD SING Y N 5 G6H CAA OBO SING N N 6 G6H CAA CAF DOUB Y N 7 G6H OBO CBR SING N N 8 G6H CAF OBS SING N N 9 G6H CAF CAE SING Y N 10 G6H OBS CBT SING N N 11 G6H CAE CAD DOUB Y N 12 G6H CAD NAG SING N N 13 G6H NAG CAH SING N N 14 G6H CAH NAI DOUB Y N 15 G6H CAH NAM SING Y N 16 G6H NAI CAJ SING Y N 17 G6H NAM CAL DOUB Y N 18 G6H CAL NAK SING Y N 19 G6H NAK CAJ DOUB Y N 20 G6H CAJ CAN SING Y N 21 G6H CAN CAO DOUB Y N 22 G6H CAN CAS SING Y N 23 G6H CAO CAP SING Y N 24 G6H CAP CAQ DOUB Y N 25 G6H CAQ NAR SING Y N 26 G6H NAR CAS DOUB Y N 27 G6H CAS NAT SING N N 28 G6H NAT CAU SING N N 29 G6H CAU CAV DOUB Y N 30 G6H CAU CAZ SING Y N 31 G6H CAV CAW SING Y N 32 G6H CAZ CBA SING N N 33 G6H CAZ CAY DOUB Y N 34 G6H CAY CAX SING Y N 35 G6H CAX CAW DOUB Y N 36 G6H CAW NBB SING N N 37 G6H NBB CBC SING N N 38 G6H CBC OBD DOUB N N 39 G6H CBC CBE SING N N 40 G6H CBE CBJ DOUB Y N 41 G6H CBE CBF SING Y N 42 G6H CBJ CBI SING Y N 43 G6H CBF CBG DOUB Y N 44 G6H CBG CBH SING Y N 45 G6H CBH CBI DOUB Y N 46 G6H CBI CBK SING N N 47 G6H CBK FBL SING N N 48 G6H CBK FBM SING N N 49 G6H CBK FBN SING N N 50 G6H CBQ HBQ SING N N 51 G6H CBQ HBQA SING N N 52 G6H CBQ HBQB SING N N 53 G6H CAC HAC SING N N 54 G6H CBR HBR SING N N 55 G6H CBR HBRA SING N N 56 G6H CBR HBRB SING N N 57 G6H CBT HBT SING N N 58 G6H CBT HBTA SING N N 59 G6H CBT HBTB SING N N 60 G6H CAE HAE SING N N 61 G6H NAG HNAG SING N N 62 G6H CAL HAL SING N N 63 G6H CAO HAO SING N N 64 G6H CAP HAP SING N N 65 G6H CAQ HAQ SING N N 66 G6H NAT HNAT SING N N 67 G6H CAV HAV SING N N 68 G6H CBA HBA SING N N 69 G6H CBA HBAA SING N N 70 G6H CBA HBAB SING N N 71 G6H CAY HAY SING N N 72 G6H CAX HAX SING N N 73 G6H NBB HNBB SING N N 74 G6H CBJ HBJ SING N N 75 G6H CBF HBF SING N N 76 G6H CBG HBG SING N N 77 G6H CBH HBH SING N N 78 # 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 G6H SMILES ACDLabs 10.04 "FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4cc(OC)c(OC)c(OC)c4" G6H SMILES_CANONICAL CACTVS 3.341 "COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC" G6H SMILES CACTVS 3.341 "COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC" G6H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F" G6H SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F" G6H InChI InChI 1.03 "InChI=1S/C32H28F3N7O4/c1-18-10-11-21(39-30(43)19-7-5-8-20(13-19)32(33,34)35)14-24(18)41-28-23(9-6-12-36-28)29-37-17-38-31(42-29)40-22-15-25(44-2)27(46-4)26(16-22)45-3/h5-17H,1-4H3,(H,36,41)(H,39,43)(H,37,38,40,42)" G6H InChIKey InChI 1.03 SNOVXGXKOHJZJH-UHFFFAOYSA-N # 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 G6H "SYSTEMATIC NAME" ACDLabs 10.04 "N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide" G6H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-methyl-3-[[3-[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]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 G6H "Create component" 2009-02-09 RCSB G6H "Modify aromatic_flag" 2011-06-04 RCSB G6H "Modify descriptor" 2011-06-04 RCSB #