data_GFJ
# 
_chem_comp.id                                    GFJ 
_chem_comp.name                                  "4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H15 F3 N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-21 
_chem_comp.pdbx_modified_date                    2018-07-27 
_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                        472.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GFJ 
_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        6DGT 
_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 
GFJ N12 N1  N 0 1 Y N N 42.818 60.708 132.264 0.002  2.939  -0.341 N12 GFJ 1  
GFJ C13 C1  C 0 1 Y N N 42.202 61.418 133.272 -0.779 1.832  -0.352 C13 GFJ 2  
GFJ C15 C2  C 0 1 Y N N 41.318 60.978 134.241 -2.164 1.622  -0.188 C15 GFJ 3  
GFJ C17 C3  C 0 1 Y N N 41.225 63.255 135.161 -1.824 -0.750 -0.481 C17 GFJ 4  
GFJ C22 C4  C 0 1 N N N 44.455 61.235 130.498 2.400  3.570  -0.597 C22 GFJ 5  
GFJ C24 C5  C 0 1 Y N N 40.868 59.606 134.267 -3.065 2.766  0.052  C24 GFJ 6  
GFJ C26 C6  C 0 1 Y N N 40.520 57.571 133.675 -4.822 4.000  0.420  C26 GFJ 7  
GFJ C01 C7  C 0 1 Y N N 42.325 66.036 128.590 4.838  -0.977 2.206  C01 GFJ 8  
GFJ C02 C8  C 0 1 Y N N 41.693 64.904 129.054 3.677  -0.261 2.485  C02 GFJ 9  
GFJ C03 C9  C 0 1 Y N N 43.474 64.637 130.720 3.286  0.031  0.142  C03 GFJ 10 
GFJ C04 C10 C 0 1 Y N N 44.096 65.772 130.237 4.466  -0.697 -0.145 C04 GFJ 11 
GFJ C05 C11 C 0 1 Y N N 43.507 66.462 129.177 5.236  -1.198 0.921  C05 GFJ 12 
GFJ C06 C12 C 0 1 Y N N 44.103 63.973 131.818 2.514  0.533  -0.930 C06 GFJ 13 
GFJ C07 C13 C 0 1 Y N N 45.266 64.394 132.398 2.956  0.285  -2.219 C07 GFJ 14 
GFJ C08 C14 C 0 1 Y N N 45.768 65.512 131.813 4.126  -0.437 -2.418 C08 GFJ 15 
GFJ N09 N2  N 0 1 Y N N 45.229 66.184 130.792 4.834  -0.899 -1.415 N09 GFJ 16 
GFJ N10 N3  N 0 1 Y N N 43.490 62.809 132.273 1.344  1.254  -0.698 N10 GFJ 17 
GFJ C11 C15 C 0 1 Y N N 43.588 61.565 131.647 1.244  2.605  -0.543 C11 GFJ 18 
GFJ C14 C16 C 0 1 Y N N 42.599 62.739 133.302 0.067  0.734  -0.581 C14 GFJ 19 
GFJ C16 C17 C 0 1 Y N N 40.817 61.904 135.139 -2.675 0.333  -0.254 C16 GFJ 20 
GFJ C18 C18 C 0 1 Y N N 42.128 63.713 134.200 -0.457 -0.547 -0.645 C18 GFJ 21 
GFJ C19 C19 C 0 1 Y N N 42.270 64.245 130.100 2.905  0.240  1.477  C19 GFJ 22 
GFJ F20 F1  F 0 1 N N N 41.598 63.186 130.541 1.781  0.932  1.762  F20 GFJ 23 
GFJ F21 F2  F 0 1 N N N 44.021 67.601 128.664 6.366  -1.895 0.672  F21 GFJ 24 
GFJ C23 C20 C 0 1 Y N N 40.614 64.140 136.125 -2.380 -2.123 -0.549 C23 GFJ 25 
GFJ N25 N4  N 0 1 Y N N 41.253 58.648 133.375 -4.421 2.712  0.234  N25 GFJ 26 
GFJ N27 N5  N 0 1 Y N N 39.724 57.818 134.661 -3.759 4.755  0.353  N27 GFJ 27 
GFJ N28 N6  N 0 1 Y N N 39.950 59.104 135.065 -2.717 4.032  0.138  N28 GFJ 28 
GFJ C29 C21 C 0 1 Y N N 41.241 65.286 136.517 -3.233 -2.601 0.448  C29 GFJ 29 
GFJ C30 C22 C 0 1 Y N N 40.668 66.179 137.382 -3.730 -3.896 0.343  C30 GFJ 30 
GFJ N31 N7  N 0 1 Y N N 39.448 65.935 137.903 -3.402 -4.665 -0.683 N31 GFJ 31 
GFJ C32 C23 C 0 1 Y N N 38.830 64.779 137.540 -2.598 -4.244 -1.642 C32 GFJ 32 
GFJ C33 C24 C 0 1 Y N N 39.367 63.863 136.658 -2.067 -2.973 -1.617 C33 GFJ 33 
GFJ F34 F3  F 0 1 N N N 42.456 65.576 136.066 -3.569 -1.819 1.497  F34 GFJ 34 
GFJ N35 N8  N 0 1 N N N 41.407 67.314 137.693 -4.582 -4.388 1.328  N35 GFJ 35 
GFJ H1  H1  H 0 1 N N N 44.348 60.168 130.252 2.815  3.696  0.403  H1  GFJ 36 
GFJ H2  H2  H 0 1 N N N 44.160 61.843 129.630 3.170  3.178  -1.262 H2  GFJ 37 
GFJ H3  H3  H 0 1 N N N 45.503 61.448 130.756 2.053  4.533  -0.971 H3  GFJ 38 
GFJ H4  H4  H 0 1 N N N 40.585 56.623 133.162 -5.834 4.335  0.592  H4  GFJ 39 
GFJ H5  H5  H 0 1 N N N 41.900 66.593 127.768 5.435  -1.360 3.021  H5  GFJ 40 
GFJ H6  H6  H 0 1 N N N 40.775 64.551 128.607 3.384  -0.100 3.512  H6  GFJ 41 
GFJ H7  H7  H 0 1 N N N 45.735 63.892 133.231 2.394  0.652  -3.065 H7  GFJ 42 
GFJ H8  H8  H 0 1 N N N 46.695 65.896 132.213 4.462  -0.625 -3.428 H8  GFJ 43 
GFJ H9  H9  H 0 1 N N N 40.079 61.578 135.857 -3.735 0.167  -0.129 H9  GFJ 44 
GFJ H10 H10 H 0 1 N N N 42.443 64.745 134.150 0.196  -1.390 -0.820 H10 GFJ 45 
GFJ H11 H11 H 0 1 N N N 41.938 58.733 132.651 -4.981 1.919  0.232  H11 GFJ 46 
GFJ H12 H12 H 0 1 N N N 37.861 64.565 137.967 -2.356 -4.905 -2.461 H12 GFJ 47 
GFJ H13 H13 H 0 1 N N N 38.833 62.962 136.393 -1.414 -2.638 -2.409 H13 GFJ 48 
GFJ H14 H14 H 0 1 N N N 40.893 67.881 138.337 -4.826 -3.829 2.082  H14 GFJ 49 
GFJ H15 H15 H 0 1 N N N 42.276 67.043 138.107 -4.932 -5.290 1.260  H15 GFJ 50 
# 
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 
GFJ C01 C02 DOUB Y N 1  
GFJ C01 C05 SING Y N 2  
GFJ F21 C05 SING N N 3  
GFJ C02 C19 SING Y N 4  
GFJ C05 C04 DOUB Y N 5  
GFJ C19 F20 SING N N 6  
GFJ C19 C03 DOUB Y N 7  
GFJ C04 C03 SING Y N 8  
GFJ C04 N09 SING Y N 9  
GFJ C22 C11 SING N N 10 
GFJ C03 C06 SING Y N 11 
GFJ N09 C08 DOUB Y N 12 
GFJ C11 N12 DOUB Y N 13 
GFJ C11 N10 SING Y N 14 
GFJ C08 C07 SING Y N 15 
GFJ C06 N10 SING N N 16 
GFJ C06 C07 DOUB Y N 17 
GFJ N12 C13 SING Y N 18 
GFJ N10 C14 SING Y N 19 
GFJ C13 C14 DOUB Y N 20 
GFJ C13 C15 SING Y N 21 
GFJ C14 C18 SING Y N 22 
GFJ N25 C26 SING Y N 23 
GFJ N25 C24 SING Y N 24 
GFJ C26 N27 DOUB Y N 25 
GFJ C18 C17 DOUB Y N 26 
GFJ C15 C24 SING N N 27 
GFJ C15 C16 DOUB Y N 28 
GFJ C24 N28 DOUB Y N 29 
GFJ N27 N28 SING Y N 30 
GFJ C16 C17 SING Y N 31 
GFJ C17 C23 SING N N 32 
GFJ F34 C29 SING N N 33 
GFJ C23 C29 DOUB Y N 34 
GFJ C23 C33 SING Y N 35 
GFJ C29 C30 SING Y N 36 
GFJ C33 C32 DOUB Y N 37 
GFJ C30 N35 SING N N 38 
GFJ C30 N31 DOUB Y N 39 
GFJ C32 N31 SING Y N 40 
GFJ C22 H1  SING N N 41 
GFJ C22 H2  SING N N 42 
GFJ C22 H3  SING N N 43 
GFJ C26 H4  SING N N 44 
GFJ C01 H5  SING N N 45 
GFJ C02 H6  SING N N 46 
GFJ C07 H7  SING N N 47 
GFJ C08 H8  SING N N 48 
GFJ C16 H9  SING N N 49 
GFJ C18 H10 SING N N 50 
GFJ N25 H11 SING N N 51 
GFJ C32 H12 SING N N 52 
GFJ C33 H13 SING N N 53 
GFJ N35 H14 SING N N 54 
GFJ N35 H15 SING N N 55 
# 
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 
GFJ SMILES           ACDLabs              12.01 "n3c5c(n(c1c2c(ncc1)c(ccc2F)F)c3C)cc(c4c(c(N)ncc4)F)cc5c6nncn6"                                                                                                            
GFJ InChI            InChI                1.03  "InChI=1S/C24H15F3N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)27)9-18(21)35(11)17-5-7-29-22-16(26)3-2-15(25)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34)" 
GFJ InChIKey         InChI                1.03  SBVBUGSOYHJGGD-UHFFFAOYSA-N                                                                                                                                                
GFJ SMILES_CANONICAL CACTVS               3.385 "Cc1nc2c(cc(cc2c3[nH]cnn3)c4ccnc(N)c4F)n1c5ccnc6c(F)ccc(F)c56"                                                                                                             
GFJ SMILES           CACTVS               3.385 "Cc1nc2c(cc(cc2c3[nH]cnn3)c4ccnc(N)c4F)n1c5ccnc6c(F)ccc(F)c56"                                                                                                             
GFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc2c(cc(cc2n1c3ccnc4c3c(ccc4F)F)c5ccnc(c5F)N)c6[nH]cnn6"                                                                                                               
GFJ SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1nc2c(cc(cc2n1c3ccnc4c3c(ccc4F)F)c5ccnc(c5F)N)c6[nH]cnn6"                                                                                                               
# 
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 
GFJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine"          
GFJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3-[5,8-bis(fluoranyl)quinolin-4-yl]-2-methyl-7-(4~{H}-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoranyl-pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GFJ "Create component" 2018-05-21 RCSB 
GFJ "Initial release"  2018-08-01 RCSB 
# 
