data_A1AJJ
# 
_chem_comp.id                                    A1AJJ 
_chem_comp.name                                  "5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 F 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                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        425.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJJ 
_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        7GZ4 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AJJ N1  N1  N 0 1 N N N N N N 1.589  9.521  -8.657  -2.231 0.429  -0.391 N1  A1AJJ 1  
A1AJJ N3  N2  N 0 1 Y N N N N N 4.623  9.218  -13.166 -7.596 0.775  0.711  N3  A1AJJ 2  
A1AJJ C4  C1  C 0 1 Y N N N N N -0.913 10.818 -4.926  1.911  0.100  -1.208 C4  A1AJJ 3  
A1AJJ C5  C2  C 0 1 Y N N N N N -1.347 14.084 -4.218  4.334  0.550  0.903  C5  A1AJJ 4  
A1AJJ C6  C3  C 0 1 Y N N N N N -2.593 13.880 -4.790  5.188  -0.156 0.067  C6  A1AJJ 5  
A1AJJ C7  C4  C 0 1 Y N N N N N -3.237 14.906 -5.470  5.944  -1.196 0.572  C7  A1AJJ 6  
A1AJJ C8  C5  C 0 1 Y N N N N N -2.658 16.136 -5.575  5.853  -1.535 1.909  C8  A1AJJ 7  
A1AJJ C10 C6  C 0 1 Y N N N N N -0.763 15.317 -4.397  4.248  0.212  2.250  C10 A1AJJ 8  
A1AJJ C13 C7  C 0 1 N N N N N N 1.299  10.662 -7.975  -1.694 -0.783 -0.634 C13 A1AJJ 9  
A1AJJ C15 C8  C 0 1 Y N N N N N 3.243  8.287  -10.034 -4.307 1.669  -0.559 C15 A1AJJ 10 
A1AJJ C17 C9  C 0 1 Y N N N N N 3.294  10.909 -13.154 -6.656 -1.074 1.485  C17 A1AJJ 11 
A1AJJ O2  O1  O 0 1 N N N N N N 1.880  11.743 -8.119  -2.391 -1.778 -0.584 O2  A1AJJ 12 
A1AJJ C14 C10 C 0 1 Y N N N N N 2.350  9.357  -9.834  -3.601 0.548  -0.126 C14 A1AJJ 13 
A1AJJ C19 C11 C 0 1 Y N N N N N 2.205  10.292 -10.860 -4.268 -0.448 0.570  C19 A1AJJ 14 
A1AJJ C18 C12 C 0 1 Y N N N N N 2.980  10.144 -12.004 -5.637 -0.280 0.808  C18 A1AJJ 15 
A1AJJ N4  N3  N 0 1 Y N N N N N 4.272  10.353 -13.846 -7.783 -0.426 1.401  N4  A1AJJ 16 
A1AJJ C16 C13 C 0 1 Y N N N N N 3.867  9.058  -12.058 -6.282 0.881  0.338  C16 A1AJJ 17 
A1AJJ N2  N4  N 0 1 Y N N N N N 4.020  8.113  -11.121 -5.594 1.803  -0.323 N2  A1AJJ 18 
A1AJJ C12 C14 C 0 1 Y N N N N N 0.090  10.544 -7.099  -0.257 -0.903 -0.960 C12 A1AJJ 19 
A1AJJ C1  C15 C 0 1 Y N N N N N -1.025 9.799  -7.524  0.277  -2.139 -1.329 C1  A1AJJ 20 
A1AJJ C   C16 C 0 1 N N N N N N -1.212 9.389  -8.960  -0.610 -3.356 -1.395 C   A1AJJ 21 
A1AJJ C11 C17 C 0 1 Y N N N N N 0.127  11.070 -5.805  0.571  0.219  -0.902 C11 A1AJJ 22 
A1AJJ C3  C18 C 0 1 Y N N N N N -1.983 10.033 -5.310  2.434  -1.128 -1.573 C3  A1AJJ 23 
A1AJJ C2  C19 C 0 1 Y N N N N N -2.024 9.530  -6.596  1.619  -2.244 -1.632 C2  A1AJJ 24 
A1AJJ S   S1  S 0 1 N N N N N N -0.865 11.497 -3.305  2.957  1.516  -1.142 S   A1AJJ 25 
A1AJJ O   O2  O 0 1 N N N N N N 0.339  11.063 -2.650  4.059  1.242  -1.996 O   A1AJJ 26 
A1AJJ O1  O3  O 0 1 N N N N N N -2.141 11.276 -2.695  2.112  2.647  -1.302 O1  A1AJJ 27 
A1AJJ N   N5  N 0 1 N N N N N N -0.677 13.101 -3.442  3.568  1.604  0.395  N   A1AJJ 28 
A1AJJ F   F1  F 0 1 N N N N N N 0.510  15.459 -3.969  3.423  0.900  3.069  F   A1AJJ 29 
A1AJJ C9  C20 C 0 1 Y N N N N N -1.387 16.354 -5.045  5.004  -0.834 2.747  C9  A1AJJ 30 
A1AJJ H12 H1  H 0 1 N N N N N N 1.210  8.681  -8.270  -1.668 1.219  -0.397 H12 A1AJJ 31 
A1AJJ H   H2  H 0 1 N N N N N N 5.346  8.589  -13.452 -8.288 1.428  0.521  H   A1AJJ 32 
A1AJJ H7  H3  H 0 1 N N N N N N -3.068 12.914 -4.706  5.260  0.107  -0.978 H7  A1AJJ 33 
A1AJJ H8  H4  H 0 1 N N N N N N -4.203 14.728 -5.919  6.607  -1.746 -0.079 H8  A1AJJ 34 
A1AJJ H9  H5  H 0 1 N N N N N N -3.183 16.940 -6.068  6.445  -2.348 2.301  H9  A1AJJ 35 
A1AJJ H13 H6  H 0 1 N N N N N N 3.311  7.545  -9.252  -3.786 2.444  -1.101 H13 A1AJJ 36 
A1AJJ H14 H7  H 0 1 N N N N N N 2.798  11.828 -13.429 -6.505 -2.030 1.964  H14 A1AJJ 37 
A1AJJ H15 H8  H 0 1 N N N N N N 1.507  11.111 -10.767 -3.747 -1.328 0.917  H15 A1AJJ 38 
A1AJJ H2  H9  H 0 1 N N N N N N -1.734 10.189 -9.505  -0.706 -3.789 -0.400 H2  A1AJJ 39 
A1AJJ H1  H10 H 0 1 N N N N N N -0.229 9.211  -9.421  -1.594 -3.068 -1.763 H1  A1AJJ 40 
A1AJJ H3  H11 H 0 1 N N N N N N -1.809 8.466  -9.003  -0.170 -4.090 -2.070 H3  A1AJJ 41 
A1AJJ H11 H12 H 0 1 N N N N N N 0.966  11.673 -5.491  0.164  1.178  -0.617 H11 A1AJJ 42 
A1AJJ H5  H13 H 0 1 N N N N N N -2.778 9.815  -4.613  3.484  -1.215 -1.811 H5  A1AJJ 43 
A1AJJ H4  H14 H 0 1 N N N N N N -2.858 8.909  -6.889  2.033  -3.200 -1.917 H4  A1AJJ 44 
A1AJJ H6  H15 H 0 1 N N N N N N -0.790 13.429 -2.504  3.394  2.385  0.942  H6  A1AJJ 45 
A1AJJ H10 H16 H 0 1 N N N N N N -0.905 17.316 -5.142  4.934  -1.101 3.791  H10 A1AJJ 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 
A1AJJ C   C1  SING N N 1  
A1AJJ C1  C2  DOUB Y N 2  
A1AJJ C2  C3  SING Y N 3  
A1AJJ C3  C4  DOUB Y N 4  
A1AJJ S   C4  SING N N 5  
A1AJJ O   S   DOUB N N 6  
A1AJJ O1  S   DOUB N N 7  
A1AJJ N   S   SING N N 8  
A1AJJ C5  N   SING N N 9  
A1AJJ C5  C6  DOUB Y N 10 
A1AJJ C6  C7  SING Y N 11 
A1AJJ C7  C8  DOUB Y N 12 
A1AJJ C8  C9  SING Y N 13 
A1AJJ C9  C10 DOUB Y N 14 
A1AJJ C10 C5  SING Y N 15 
A1AJJ F   C10 SING N N 16 
A1AJJ C4  C11 SING Y N 17 
A1AJJ C11 C12 DOUB Y N 18 
A1AJJ C1  C12 SING Y N 19 
A1AJJ C12 C13 SING N N 20 
A1AJJ C13 O2  DOUB N N 21 
A1AJJ N1  C13 SING N N 22 
A1AJJ C14 N1  SING N N 23 
A1AJJ C14 C15 DOUB Y N 24 
A1AJJ C15 N2  SING Y N 25 
A1AJJ N2  C16 DOUB Y N 26 
A1AJJ C16 N3  SING Y N 27 
A1AJJ N3  N4  SING Y N 28 
A1AJJ N4  C17 DOUB Y N 29 
A1AJJ C17 C18 SING Y N 30 
A1AJJ C16 C18 SING Y N 31 
A1AJJ C18 C19 DOUB Y N 32 
A1AJJ C19 C14 SING Y N 33 
A1AJJ N1  H12 SING N N 34 
A1AJJ N3  H   SING N N 35 
A1AJJ C6  H7  SING N N 36 
A1AJJ C7  H8  SING N N 37 
A1AJJ C8  H9  SING N N 38 
A1AJJ C15 H13 SING N N 39 
A1AJJ C17 H14 SING N N 40 
A1AJJ C19 H15 SING N N 41 
A1AJJ C   H2  SING N N 42 
A1AJJ C   H1  SING N N 43 
A1AJJ C   H3  SING N N 44 
A1AJJ C11 H11 SING N N 45 
A1AJJ C3  H5  SING N N 46 
A1AJJ C2  H4  SING N N 47 
A1AJJ N   H6  SING N N 48 
A1AJJ C9  H10 SING N N 49 
# 
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 
A1AJJ SMILES           ACDLabs              12.01 "Fc1ccccc1NS(=O)(=O)c1cc(c(C)cc1)C(=O)Nc1cc2cn[NH]c2nc1"                                                                                                  
A1AJJ InChI            InChI                1.06  "InChI=1S/C20H16FN5O3S/c1-12-6-7-15(30(28,29)26-18-5-3-2-4-17(18)21)9-16(12)20(27)24-14-8-13-10-23-25-19(13)22-11-14/h2-11,26H,1H3,(H,24,27)(H,22,23,25)" 
A1AJJ InChIKey         InChI                1.06  UAVUILPKGNHMHK-UHFFFAOYSA-N                                                                                                                               
A1AJJ SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F"                                                                                                  
A1AJJ SMILES           CACTVS               3.385 "Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F"                                                                                                  
A1AJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F"                                                                                                    
A1AJJ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F"                                                                                                    
# 
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 
A1AJJ "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide"       
A1AJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(2-fluorophenyl)sulfamoyl]-2-methyl-~{N}-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)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 
A1AJJ "Create component" 2024-04-03 RCSB 
A1AJJ "Initial release"  2024-05-15 RCSB 
# 
