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 
# 
