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 #