data_B0R # _chem_comp.id B0R _chem_comp.name "2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F2 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-20 _chem_comp.pdbx_modified_date 2011-09-30 _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 425.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0R _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 3TV6 _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 B0R C1 C1 C 0 1 Y N N 37.794 -39.712 -10.383 5.196 0.291 0.081 C1 B0R 1 B0R C2 C2 C 0 1 Y N N 37.013 -38.556 -10.240 5.508 -0.971 0.771 C2 B0R 2 B0R N3 N3 N 0 1 Y N N 35.688 -38.644 -9.972 4.537 -1.885 0.930 N3 B0R 3 B0R C4 C4 C 0 1 Y N N 35.133 -39.877 -9.844 3.325 -1.673 0.484 C4 B0R 4 B0R C5 C5 C 0 1 Y N N 35.875 -41.082 -9.983 2.964 -0.496 -0.179 C5 B0R 5 B0R C6 C6 C 0 1 Y N N 37.265 -41.017 -10.262 3.885 0.495 -0.389 C6 B0R 6 B0R C7 C7 C 0 1 Y N N 39.109 -39.287 -10.650 6.375 1.028 0.057 C7 B0R 7 B0R N8 N8 N 0 1 Y N N 39.095 -37.928 -10.662 7.320 0.304 0.675 N8 B0R 8 B0R N9 N9 N 0 1 Y N N 37.818 -37.480 -10.414 6.784 -0.914 1.106 N9 B0R 9 B0R N10 N10 N 0 1 N N N 35.173 -42.315 -9.819 1.648 -0.329 -0.634 N10 B0R 10 B0R C11 C11 C 0 1 N N N 35.540 -43.465 -9.225 0.622 -0.855 0.065 C11 B0R 11 B0R C12 C12 C 0 1 Y N N 34.476 -44.503 -9.226 -0.750 -0.782 -0.472 C12 B0R 12 B0R O13 O13 O 0 1 N N N 36.607 -43.676 -8.648 0.828 -1.389 1.138 O13 B0R 13 B0R C14 C14 C 0 1 Y N N 34.093 -44.956 -7.951 -1.566 0.312 -0.168 C14 B0R 14 B0R C15 C15 C 0 1 Y N N 33.075 -45.917 -7.828 -2.856 0.372 -0.678 C15 B0R 15 B0R C16 C16 C 0 1 Y N N 32.433 -46.425 -8.980 -3.332 -0.652 -1.486 C16 B0R 16 B0R C17 C17 C 0 1 Y N N 32.814 -45.965 -10.259 -2.528 -1.735 -1.787 C17 B0R 17 B0R C18 C18 C 0 1 Y N N 33.836 -44.999 -10.386 -1.240 -1.805 -1.291 C18 B0R 18 B0R F19 F19 F 0 1 N N N 34.198 -44.563 -11.619 -0.456 -2.863 -1.593 F19 B0R 19 B0R F20 F20 F 0 1 N N N 34.717 -44.460 -6.851 -1.101 1.307 0.619 F20 B0R 20 B0R N21 N21 N 0 1 N N N 32.741 -46.320 -6.602 -3.677 1.466 -0.377 N21 B0R 21 B0R S22 S22 S 0 1 N N N 31.528 -47.435 -6.172 -5.305 1.245 -0.166 S22 B0R 22 B0R C23 C23 C 0 1 N N N 30.032 -46.501 -6.663 -5.428 0.085 1.223 C23 B0R 23 B0R C24 C24 C 0 1 N N N 30.038 -45.055 -6.165 -6.902 -0.201 1.519 C24 B0R 24 B0R C25 C25 C 0 1 N N N 29.376 -44.930 -4.793 -7.006 -1.180 2.691 C25 B0R 25 B0R O26 O26 O 0 1 N N N 31.697 -48.590 -7.068 -5.786 2.528 0.211 O26 B0R 26 B0R O27 O27 O 0 1 N N N 31.568 -47.533 -4.706 -5.734 0.627 -1.371 O27 B0R 27 B0R O28 O28 O 0 1 N N N 40.248 -40.000 -10.868 6.539 2.257 -0.491 O28 B0R 28 B0R C29 C29 C 0 1 N N N 41.206 -40.095 -9.818 7.841 2.838 -0.403 C29 B0R 29 B0R H4 H4 H 0 1 N N N 34.077 -39.946 -9.626 2.575 -2.435 0.635 H4 B0R 30 B0R H6 H6 H 0 1 N N N 37.875 -41.901 -10.374 3.614 1.407 -0.901 H6 B0R 31 B0R HN10 HN10 H 0 0 N N N 34.254 -42.325 -10.212 1.475 0.164 -1.451 HN10 B0R 32 B0R H16 H16 H 0 1 N N N 31.652 -47.164 -8.882 -4.336 -0.601 -1.881 H16 B0R 33 B0R H17 H17 H 0 1 N N N 32.324 -46.352 -11.140 -2.906 -2.527 -2.416 H17 B0R 34 B0R HN21 HN21 H 0 0 N N N 33.581 -46.732 -6.248 -3.292 2.352 -0.292 HN21 B0R 35 B0R H23 H23 H 0 1 N N N 29.979 -46.488 -7.762 -4.922 -0.845 0.966 H23 B0R 36 B0R H23A H23A H 0 0 N N N 29.153 -47.009 -6.239 -4.959 0.523 2.105 H23A B0R 37 B0R H24 H24 H 0 1 N N N 31.080 -44.712 -6.088 -7.408 0.729 1.776 H24 B0R 38 B0R H24A H24A H 0 0 N N N 29.485 -44.431 -6.883 -7.371 -0.638 0.638 H24A B0R 39 B0R H25 H25 H 0 1 N N N 29.399 -43.879 -4.469 -8.056 -1.384 2.901 H25 B0R 40 B0R H25A H25A H 0 0 N N N 28.332 -45.271 -4.857 -6.499 -2.110 2.433 H25A B0R 41 B0R H25B H25B H 0 0 N N N 29.920 -45.550 -4.066 -6.537 -0.742 3.572 H25B B0R 42 B0R H29 H29 H 0 1 N N N 42.061 -40.701 -10.154 8.561 2.194 -0.908 H29 B0R 43 B0R H29A H29A H 0 0 N N N 41.555 -39.087 -9.548 7.835 3.819 -0.880 H29A B0R 44 B0R H29B H29B H 0 0 N N N 40.743 -40.570 -8.941 8.122 2.945 0.644 H29B B0R 45 B0R HN8 HN8 H 0 1 N N N 39.890 -37.344 -10.826 8.241 0.583 0.801 HN8 B0R 46 # 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 B0R C7 C1 DOUB Y N 1 B0R C1 C6 SING Y N 2 B0R C1 C2 SING Y N 3 B0R N9 C2 DOUB Y N 4 B0R C2 N3 SING Y N 5 B0R N3 C4 DOUB Y N 6 B0R C5 C4 SING Y N 7 B0R C4 H4 SING N N 8 B0R C6 C5 DOUB Y N 9 B0R C5 N10 SING N N 10 B0R C6 H6 SING N N 11 B0R O28 C7 SING N N 12 B0R N8 C7 SING Y N 13 B0R N8 N9 SING Y N 14 B0R N10 C11 SING N N 15 B0R N10 HN10 SING N N 16 B0R C12 C11 SING N N 17 B0R C11 O13 DOUB N N 18 B0R C18 C12 DOUB Y N 19 B0R C12 C14 SING Y N 20 B0R C14 C15 DOUB Y N 21 B0R C14 F20 SING N N 22 B0R C16 C15 SING Y N 23 B0R C15 N21 SING N N 24 B0R C17 C16 DOUB Y N 25 B0R C16 H16 SING N N 26 B0R C18 C17 SING Y N 27 B0R C17 H17 SING N N 28 B0R F19 C18 SING N N 29 B0R N21 S22 SING N N 30 B0R N21 HN21 SING N N 31 B0R O26 S22 DOUB N N 32 B0R C23 S22 SING N N 33 B0R S22 O27 DOUB N N 34 B0R C23 C24 SING N N 35 B0R C23 H23 SING N N 36 B0R C23 H23A SING N N 37 B0R C24 C25 SING N N 38 B0R C24 H24 SING N N 39 B0R C24 H24A SING N N 40 B0R C25 H25 SING N N 41 B0R C25 H25A SING N N 42 B0R C25 H25B SING N N 43 B0R O28 C29 SING N N 44 B0R C29 H29 SING N N 45 B0R C29 H29A SING N N 46 B0R C29 H29B SING N N 47 B0R N8 HN8 SING N N 48 # 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 B0R SMILES ACDLabs 12.01 "O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)nnc3nc2)CCC" B0R InChI InChI 1.03 "InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)" B0R InChIKey InChI 1.03 PFHJLTOLXWXCJH-UHFFFAOYSA-N B0R SMILES_CANONICAL CACTVS 3.370 "CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F" B0R SMILES CACTVS 3.370 "CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F" B0R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)F" B0R SMILES "OpenEye OEToolkits" 1.7.2 "CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)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 B0R "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide" B0R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2,6-bis(fluoranyl)-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-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 B0R "Create component" 2011-09-20 RCSB #