data_A1B9A
# 
_chem_comp.id                                    A1B9A 
_chem_comp.name                                  "6-cyclopropyl-N-(2,3-dihydro-1H-isoindol-5-yl)-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        333.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9A 
_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        7IAP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1B9A N1  N1  N 0 1 Y N N N N N -5.770  5.860 -17.981 -4.503 -1.864 0.168  N1  A1B9A 1  
A1B9A N3  N2  N 0 1 N N N N N N -8.695  4.533 -13.003 0.989  0.419  -0.111 N3  A1B9A 2  
A1B9A C4  C1  C 0 1 Y N N N N N -7.849  5.135 -15.194 -1.389 -0.159 -0.054 C4  A1B9A 3  
A1B9A C5  C2  C 0 1 N N N N N N -7.838  5.308 -13.708 0.040  -0.529 0.022  C5  A1B9A 4  
A1B9A C6  C3  C 0 1 Y N N N N N -8.850  4.480 -11.596 2.339  0.056  -0.150 C6  A1B9A 5  
A1B9A C7  C4  C 0 1 Y N N N N N -8.552  5.592 -10.811 2.719  -1.148 -0.729 C7  A1B9A 6  
A1B9A C8  C5  C 0 1 Y N N N N N -8.687  5.533 -9.432  4.053  -1.504 -0.766 C8  A1B9A 7  
A1B9A C10 C6  C 0 1 Y N N N N N -9.315  3.209 -9.621  4.634  0.537  0.350  C10 A1B9A 8  
A1B9A C13 C7  C 0 1 N N N N N N -9.266  3.994 -7.396  6.514  -0.788 -0.128 C13 A1B9A 9  
A1B9A C15 C8  C 0 1 Y N N N N N -9.022  4.564 -17.246 -3.131 1.470  -0.326 C15 A1B9A 10 
A1B9A C17 C9  C 0 1 N N N N N N -10.475 4.348 -19.374 -3.649 3.808  0.676  C17 A1B9A 11 
A1B9A C1  C10 C 0 1 N N N N N N -5.414  5.901 -19.390 -5.966 -1.935 0.155  C1  A1B9A 12 
A1B9A N2  N3  N 0 1 Y N N N N N -4.889  6.276 -17.025 -3.631 -2.944 0.345  N2  A1B9A 13 
A1B9A C2  C11 C 0 1 Y N N N N N -5.461  6.077 -15.855 -2.398 -2.527 0.297  C2  A1B9A 14 
A1B9A C3  C12 C 0 1 Y N N N N N -6.767  5.555 -16.026 -2.403 -1.133 0.083  C3  A1B9A 15 
A1B9A O1  O1  O 0 1 N N N N N N -7.043  6.089 -13.190 0.359  -1.687 0.204  O1  A1B9A 16 
A1B9A C9  C13 C 0 1 Y N N N N N -9.035  4.325 -8.843  5.010  -0.664 -0.228 C9  A1B9A 17 
A1B9A C11 C14 C 0 1 Y N N N N N -9.195  3.258 -11.004 3.303  0.901  0.384  C11 A1B9A 18 
A1B9A C12 C15 C 0 1 N N N N N N -9.705  2.066 -8.730  5.881  1.236  0.842  C12 A1B9A 19 
A1B9A N4  N4  N 0 1 N N N N N N -9.202  2.526 -7.428  7.010  0.580  0.146  N4  A1B9A 20 
A1B9A C14 C16 C 0 1 Y N N N N N -8.986  4.668 -15.836 -1.781 1.163  -0.262 C14 A1B9A 21 
A1B9A C16 C17 C 0 1 N N N N N N -10.214 4.020 -17.940 -3.549 2.900  -0.551 C16 A1B9A 22 
A1B9A C18 C18 C 0 1 N N N N N N -10.039 2.994 -19.008 -2.499 3.988  -0.317 C18 A1B9A 23 
A1B9A N5  N5  N 0 1 Y N N N N N -7.998  4.921 -18.016 -4.056 0.544  -0.196 N5  A1B9A 24 
A1B9A C19 C19 C 0 1 Y N N N N N -6.913  5.424 -17.416 -3.751 -0.730 0.004  C19 A1B9A 25 
A1B9A H5  H1  H 0 1 N N N N N N -9.287  3.929 -13.537 0.736  1.353  -0.179 H5  A1B9A 26 
A1B9A H6  H2  H 0 1 N N N N N N -8.214  6.505 -11.279 1.972  -1.806 -1.149 H6  A1B9A 27 
A1B9A H7  H3  H 0 1 N N N N N N -8.524  6.412 -8.826  4.349  -2.441 -1.215 H7  A1B9A 28 
A1B9A H12 H4  H 0 1 N N N N N N -10.250 4.348 -7.053  6.783  -1.456 0.690  H12 A1B9A 29 
A1B9A H13 H5  H 0 1 N N N N N N -8.480  4.418 -6.754  6.925  -1.158 -1.067 H13 A1B9A 30 
A1B9A H16 H6  H 0 1 N N N N N N -11.505 4.518 -19.719 -4.433 4.565  0.680  H16 A1B9A 31 
A1B9A H17 H7  H 0 1 N N N N N N -9.791  5.017 -19.917 -3.412 3.372  1.646  H17 A1B9A 32 
A1B9A H1  H8  H 0 1 N N N N N N -4.394  6.297 -19.500 -6.346 -1.799 1.167  H1  A1B9A 33 
A1B9A H3  H9  H 0 1 N N N N N N -5.460  4.885 -19.809 -6.362 -1.150 -0.490 H3  A1B9A 34 
A1B9A H2  H10 H 0 1 N N N N N N -6.119  6.552 -19.927 -6.280 -2.908 -0.223 H2  A1B9A 35 
A1B9A H4  H11 H 0 1 N N N N N N -5.000  6.283 -14.900 -1.519 -3.145 0.404  H4  A1B9A 36 
A1B9A H8  H12 H 0 1 N N N N N N -9.363  2.378 -11.607 3.011  1.840  0.831  H8  A1B9A 37 
A1B9A H9  H13 H 0 1 N N N N N N -10.796 1.924 -8.712  5.848  2.294  0.581  H9  A1B9A 38 
A1B9A H10 H14 H 0 1 N N N N N N -9.218  1.130 -9.041  5.979  1.117  1.921  H10 A1B9A 39 
A1B9A H11 H15 H 0 1 N N N N N N -9.767  2.148 -6.695  7.233  1.059  -0.714 H11 A1B9A 40 
A1B9A H14 H17 H 0 1 N N N N N N -9.850  4.382 -15.255 -1.039 1.940  -0.371 H14 A1B9A 41 
A1B9A H15 H18 H 0 1 N N N N N N -11.111 3.900 -17.315 -4.269 3.059  -1.354 H15 A1B9A 42 
A1B9A H18 H19 H 0 1 N N N N N N -10.744 2.153 -19.081 -2.528 4.863  -0.967 H18 A1B9A 43 
A1B9A H19 H20 H 0 1 N N N N N N -9.029  2.651 -19.279 -1.506 3.669  -0.001 H19 A1B9A 44 
# 
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 
A1B9A C1  N1  SING N N 1  
A1B9A N1  N2  SING Y N 2  
A1B9A N2  C2  DOUB Y N 3  
A1B9A C2  C3  SING Y N 4  
A1B9A C3  C4  DOUB Y N 5  
A1B9A C4  C5  SING N N 6  
A1B9A C5  O1  DOUB N N 7  
A1B9A C5  N3  SING N N 8  
A1B9A N3  C6  SING N N 9  
A1B9A C6  C7  DOUB Y N 10 
A1B9A C7  C8  SING Y N 11 
A1B9A C8  C9  DOUB Y N 12 
A1B9A C9  C10 SING Y N 13 
A1B9A C10 C11 DOUB Y N 14 
A1B9A C10 C12 SING N N 15 
A1B9A C12 N4  SING N N 16 
A1B9A N4  C13 SING N N 17 
A1B9A C4  C14 SING Y N 18 
A1B9A C14 C15 DOUB Y N 19 
A1B9A C15 C16 SING N N 20 
A1B9A C16 C17 SING N N 21 
A1B9A C17 C18 SING N N 22 
A1B9A C15 N5  SING Y N 23 
A1B9A N5  C19 DOUB Y N 24 
A1B9A N1  C19 SING Y N 25 
A1B9A C3  C19 SING Y N 26 
A1B9A C6  C11 SING Y N 27 
A1B9A C16 C18 SING N N 28 
A1B9A C9  C13 SING N N 29 
A1B9A N3  H5  SING N N 30 
A1B9A C7  H6  SING N N 31 
A1B9A C8  H7  SING N N 32 
A1B9A C13 H12 SING N N 33 
A1B9A C13 H13 SING N N 34 
A1B9A C17 H16 SING N N 35 
A1B9A C17 H17 SING N N 36 
A1B9A C1  H1  SING N N 37 
A1B9A C1  H3  SING N N 38 
A1B9A C1  H2  SING N N 39 
A1B9A C2  H4  SING N N 40 
A1B9A C11 H8  SING N N 41 
A1B9A C12 H9  SING N N 42 
A1B9A C12 H10 SING N N 43 
A1B9A N4  H11 SING N N 44 
A1B9A C14 H14 SING N N 45 
A1B9A C16 H15 SING N N 46 
A1B9A C18 H18 SING N N 47 
A1B9A C18 H19 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 
A1B9A SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1cc(nc2c1cnn2C)C1CC1"                                                                                                    
A1B9A InChI            InChI                1.06    "InChI=1S/C19H19N5O/c1-24-18-16(10-21-24)15(7-17(23-18)11-2-3-11)19(25)22-14-5-4-12-8-20-9-13(12)6-14/h4-7,10-11,20H,2-3,8-9H2,1H3,(H,22,25)" 
A1B9A InChIKey         InChI                1.06    LNYJGWJCZZHSQQ-UHFFFAOYSA-N                                                                                                                   
A1B9A SMILES_CANONICAL CACTVS               3.385   "Cn1ncc2c1nc(cc2C(=O)Nc3ccc4CNCc4c3)C5CC5"                                                                                                    
A1B9A SMILES           CACTVS               3.385   "Cn1ncc2c1nc(cc2C(=O)Nc3ccc4CNCc4c3)C5CC5"                                                                                                    
A1B9A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc5c(c4)CNC5"                                                                                              
A1B9A SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc5c(c4)CNC5"                                                                                              
# 
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 
A1B9A "SYSTEMATIC NAME" ACDLabs              14.52   "6-cyclopropyl-N-(2,3-dihydro-1H-isoindol-5-yl)-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide"    
A1B9A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-cyclopropyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1-methyl-pyrazolo[3,4-b]pyridine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B9A "Create component" 2025-04-11 RCSB 
A1B9A "Initial release"  2025-04-23 RCSB 
# 
