data_DFS # _chem_comp.id DFS _chem_comp.name "2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 F2 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-27 _chem_comp.pdbx_modified_date 2013-09-27 _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 395.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFS _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 4MBJ _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 DFS C1 C1 C 0 1 Y N N 16.259 -23.799 -0.198 5.222 -0.547 0.589 C1 DFS 1 DFS C2 C2 C 0 1 Y N N 17.456 -24.417 -0.089 5.904 -0.877 -0.596 C2 DFS 2 DFS N3 N3 N 0 1 Y N N 17.727 -25.684 -0.487 5.262 -0.858 -1.762 N3 DFS 3 DFS C4 C4 C 0 1 Y N N 16.660 -26.332 -1.040 3.990 -0.536 -1.844 C4 DFS 4 DFS C5 C5 C 0 1 Y N N 15.406 -25.791 -1.196 3.255 -0.198 -0.711 C5 DFS 5 DFS C6 C6 C 0 1 Y N N 15.200 -24.481 -0.761 3.878 -0.208 0.532 C6 DFS 6 DFS N7 N7 N 0 1 Y N N 16.265 -22.500 0.291 6.146 -0.659 1.608 N7 DFS 7 DFS C8 C8 C 0 1 Y N N 17.531 -22.389 0.694 7.324 -1.039 1.044 C8 DFS 8 DFS N9 N9 N 0 1 Y N N 18.298 -23.479 0.505 7.183 -1.166 -0.244 N9 DFS 9 DFS N10 N10 N 0 1 N N N 14.323 -26.504 -1.780 1.902 0.142 -0.822 N10 DFS 10 DFS C11 C11 C 0 1 N N N 13.051 -26.088 -1.888 1.332 0.949 0.095 C11 DFS 11 DFS C12 C12 C 0 1 Y N N 12.104 -27.019 -2.595 -0.120 1.204 0.053 C12 DFS 12 DFS O13 O13 O 0 1 N N N 12.651 -24.996 -1.487 2.016 1.467 0.958 O13 DFS 13 DFS C14 C14 C 0 1 Y N N 12.562 -28.023 -3.366 -0.999 0.378 0.759 C14 DFS 14 DFS C15 C15 C 0 1 Y N N 11.617 -28.885 -4.074 -2.364 0.629 0.718 C15 DFS 15 DFS C16 C16 C 0 1 Y N N 10.306 -28.695 -3.964 -2.852 1.699 -0.021 C16 DFS 16 DFS C17 C17 C 0 1 Y N N 9.851 -27.688 -3.173 -1.984 2.518 -0.720 C17 DFS 17 DFS C18 C18 C 0 1 Y N N 10.774 -26.828 -2.483 -0.624 2.279 -0.688 C18 DFS 18 DFS F19 F19 F 0 1 N N N 10.316 -25.805 -1.709 0.220 3.086 -1.368 F19 DFS 19 DFS F20 F20 F 0 1 N N N 13.887 -28.212 -3.472 -0.522 -0.663 1.477 F20 DFS 20 DFS N21 N21 N 0 1 N N N 11.914 -29.785 -4.804 -3.249 -0.196 1.422 N21 DFS 21 DFS S22 S22 S 0 1 N N N 10.845 -30.802 -5.676 -4.743 -0.536 0.793 S22 DFS 22 DFS C23 C23 C 0 1 N N N 9.816 -31.527 -4.350 -4.392 -1.354 -0.788 C23 DFS 23 DFS C24 C24 C 0 1 N N N 8.426 -31.905 -4.880 -5.709 -1.722 -1.475 C24 DFS 24 DFS C25 C25 C 0 1 N N N 7.494 -30.689 -5.025 -5.414 -2.412 -2.808 C25 DFS 25 DFS O26 O26 O 0 1 N N N 9.963 -29.971 -6.526 -5.310 -1.456 1.715 O26 DFS 26 DFS O27 O27 O 0 1 N N N 11.618 -31.881 -6.322 -5.330 0.740 0.575 O27 DFS 27 DFS H1 H1 H 0 1 N N N 16.813 -27.346 -1.380 3.506 -0.533 -2.810 H1 DFS 28 DFS H2 H2 H 0 1 N N N 14.233 -24.011 -0.863 3.332 0.049 1.428 H2 DFS 29 DFS H3 H3 H 0 1 N N N 15.523 -21.831 0.330 5.985 -0.495 2.550 H3 DFS 30 DFS H4 H4 H 0 1 N N N 17.916 -21.485 1.142 8.242 -1.210 1.586 H4 DFS 31 DFS H6 H6 H 0 1 N N N 14.531 -27.410 -2.149 1.373 -0.203 -1.559 H6 DFS 32 DFS H7 H7 H 0 1 N N N 9.613 -29.331 -4.495 -3.914 1.891 -0.051 H7 DFS 33 DFS H8 H8 H 0 1 N N N 8.788 -27.532 -3.062 -2.371 3.347 -1.294 H8 DFS 34 DFS H9 H9 H 0 1 N N N 12.457 -30.406 -4.239 -2.987 -0.569 2.278 H9 DFS 35 DFS H10 H10 H 0 1 N N N 10.311 -32.429 -3.963 -3.825 -0.678 -1.429 H10 DFS 36 DFS H11 H11 H 0 1 N N N 9.705 -30.793 -3.538 -3.811 -2.258 -0.609 H11 DFS 37 DFS H12 H12 H 0 1 N N N 7.966 -32.620 -4.182 -6.277 -2.397 -0.834 H12 DFS 38 DFS H13 H13 H 0 1 N N N 8.542 -32.379 -5.866 -6.291 -0.817 -1.654 H13 DFS 39 DFS H14 H14 H 0 1 N N N 6.517 -31.019 -5.407 -4.846 -1.736 -3.449 H14 DFS 40 DFS H15 H15 H 0 1 N N N 7.361 -30.210 -4.044 -4.832 -3.316 -2.628 H15 DFS 41 DFS H16 H16 H 0 1 N N N 7.938 -29.969 -5.728 -6.352 -2.674 -3.297 H16 DFS 42 # 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 DFS O26 S22 DOUB N N 1 DFS O27 S22 DOUB N N 2 DFS S22 N21 SING N N 3 DFS S22 C23 SING N N 4 DFS C25 C24 SING N N 5 DFS C24 C23 SING N N 6 DFS N21 C15 SING N N 7 DFS C15 C16 DOUB Y N 8 DFS C15 C14 SING Y N 9 DFS C16 C17 SING Y N 10 DFS F20 C14 SING N N 11 DFS C14 C12 DOUB Y N 12 DFS C17 C18 DOUB Y N 13 DFS C12 C18 SING Y N 14 DFS C12 C11 SING N N 15 DFS C18 F19 SING N N 16 DFS C11 N10 SING N N 17 DFS C11 O13 DOUB N N 18 DFS N10 C5 SING N N 19 DFS C5 C4 DOUB Y N 20 DFS C5 C6 SING Y N 21 DFS C4 N3 SING Y N 22 DFS C6 C1 DOUB Y N 23 DFS N3 C2 DOUB Y N 24 DFS C1 C2 SING Y N 25 DFS C1 N7 SING Y N 26 DFS C2 N9 SING Y N 27 DFS N7 C8 SING Y N 28 DFS N9 C8 DOUB Y N 29 DFS C4 H1 SING N N 30 DFS C6 H2 SING N N 31 DFS N7 H3 SING N N 32 DFS C8 H4 SING N N 33 DFS N10 H6 SING N N 34 DFS C16 H7 SING N N 35 DFS C17 H8 SING N N 36 DFS N21 H9 SING N N 37 DFS C23 H10 SING N N 38 DFS C23 H11 SING N N 39 DFS C24 H12 SING N N 40 DFS C24 H13 SING N N 41 DFS C25 H14 SING N N 42 DFS C25 H15 SING N N 43 DFS C25 H16 SING N N 44 # 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 DFS SMILES ACDLabs 12.01 "O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(nc2)ncn3)CCC" DFS InChI InChI 1.03 "InChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-11-4-3-10(17)13(14(11)18)16(24)22-9-6-12-15(19-7-9)21-8-20-12/h3-4,6-8,23H,2,5H2,1H3,(H,22,24)(H,19,20,21)" DFS InChIKey InChI 1.03 CWDHWLRBSAIDBH-UHFFFAOYSA-N DFS SMILES_CANONICAL CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc[nH]c3c2)c1F" DFS SMILES CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc[nH]c3c2)c1F" DFS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c(nc2)nc[nH]3)F" DFS SMILES "OpenEye OEToolkits" 1.7.6 "CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c(nc2)nc[nH]3)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 DFS "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide" DFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,6-bis(fluoranyl)-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonylamino)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 DFS "Create component" 2013-08-27 RCSB DFS "Initial release" 2013-10-02 RCSB #