data_A1B8K
# 
_chem_comp.id                                    A1B8K 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrazolo[3,4-c]pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 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                        279.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8K 
_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        7IA1 
_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 
A1B8K N1  N1  N 0 1 N N N N N N -8.998  4.207 -13.269 -0.252 -1.190 0.188  N1  A1B8K 1  
A1B8K N3  N2  N 0 1 Y N N N N N -10.062 4.461 -17.303 3.823  -2.091 0.430  N3  A1B8K 2  
A1B8K C4  C1  C 0 1 Y N N N N N -8.964  5.343 -9.743  -3.794 -1.618 -0.699 C4  A1B8K 3  
A1B8K C5  C2  C 0 1 Y N N N N N -9.229  4.146 -9.090  -4.309 -0.392 -0.324 C5  A1B8K 4  
A1B8K C6  C3  C 0 1 Y N N N N N -9.451  2.981 -9.808  -3.478 0.573  0.221  C6  A1B8K 5  
A1B8K C7  C4  C 0 1 Y N N N N N -9.372  2.975 -11.195 -2.133 0.312  0.389  C7  A1B8K 6  
A1B8K C8  C5  C 0 1 N N N N N N -9.768  1.868 -8.850  -4.311 1.796  0.531  C8  A1B8K 7  
A1B8K C10 C6  C 0 1 Y N N N N N -8.513  4.932 -15.535 2.096  -0.515 0.101  C10 A1B8K 8  
A1B8K C13 C7  C 0 1 Y N N N N N -7.818  4.999 -17.856 4.426  0.147  0.014  C13 A1B8K 9  
A1B8K C15 C8  C 0 1 Y N N N N N -7.489  5.142 -16.497 3.065  0.502  -0.076 C15 A1B8K 10 
A1B8K O1  O1  O 0 1 N N N N N N -7.430  5.824 -13.630 0.288  0.928  -0.206 O1  A1B8K 11 
A1B8K C1  C9  C 0 1 N N N N N N -8.273  5.039 -14.059 0.656  -0.209 0.017  C1  A1B8K 12 
A1B8K C2  C10 C 0 1 Y N N N N N -9.099  4.184 -11.852 -1.613 -0.920 0.013  C2  A1B8K 13 
A1B8K C3  C11 C 0 1 Y N N N N N -8.868  5.349 -11.125 -2.451 -1.888 -0.527 C3  A1B8K 14 
A1B8K N2  N3  N 0 1 N N N N N N -9.240  2.407 -7.589  -5.717 1.332  0.535  N2  A1B8K 15 
A1B8K C9  C12 C 0 1 N N N N N N -9.403  3.867 -7.625  -5.711 0.172  -0.386 C9  A1B8K 16 
A1B8K C11 C13 C 0 1 Y N N N N N -9.764  4.548 -15.998 2.535  -1.810 0.355  C11 A1B8K 17 
A1B8K C12 C14 C 0 1 Y N N N N N -9.108  4.650 -18.215 4.760  -1.179 0.272  C12 A1B8K 18 
A1B8K N4  N4  N 0 1 Y N N N N N -6.694  5.265 -18.561 5.142  1.297  -0.192 N4  A1B8K 19 
A1B8K N5  N5  N 0 1 Y N N N N N -5.650  5.545 -17.730 4.233  2.341  -0.406 N5  A1B8K 20 
A1B8K C14 C15 C 0 1 Y N N N N N -6.115  5.480 -16.494 3.014  1.883  -0.340 C14 A1B8K 21 
A1B8K H1  H1  H 0 1 N N N N N N -9.535  3.515 -13.751 0.038  -2.083 0.428  H1  A1B8K 22 
A1B8K H3  H2  H 0 1 N N N N N N -8.835  6.256 -9.181  -4.445 -2.369 -1.123 H3  A1B8K 23 
A1B8K H4  H3  H 0 1 N N N N N N -9.517  2.062 -11.754 -1.485 1.065  0.814  H4  A1B8K 24 
A1B8K H5  H4  H 0 1 N N N N N N -10.851 1.688 -8.788  -4.044 2.196  1.509  H5  A1B8K 25 
A1B8K H6  H5  H 0 1 N N N N N N -9.257  0.936 -9.134  -4.168 2.555  -0.239 H6  A1B8K 26 
A1B8K H2  H6  H 0 1 N N N N N N -8.613  6.262 -11.642 -2.051 -2.850 -0.812 H2  A1B8K 27 
A1B8K H7  H7  H 0 1 N N N N N N -9.748  2.026 -6.816  -6.004 1.056  1.462  H7  A1B8K 28 
A1B8K H8  H9  H 0 1 N N N N N N -10.400 4.170 -7.273  -5.942 0.496  -1.400 H8  A1B8K 29 
A1B8K H9  H10 H 0 1 N N N N N N -8.633  4.373 -7.024  -6.432 -0.575 -0.054 H9  A1B8K 30 
A1B8K H10 H11 H 0 1 N N N N N N -10.531 4.309 -15.276 1.811  -2.599 0.493  H10 A1B8K 31 
A1B8K H11 H12 H 0 1 N N N N N N -9.348  4.528 -19.261 5.800  -1.463 0.344  H11 A1B8K 32 
A1B8K H12 H13 H 0 1 N N N N N N -6.637  5.257 -19.559 6.109  1.374  -0.190 H12 A1B8K 33 
A1B8K H13 H14 H 0 1 N N N N N N -5.528  5.660 -15.606 2.115  2.467  -0.467 H13 A1B8K 34 
# 
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 
A1B8K O1  C1  DOUB N N 1  
A1B8K C1  N1  SING N N 2  
A1B8K N1  C2  SING N N 3  
A1B8K C2  C3  DOUB Y N 4  
A1B8K C3  C4  SING Y N 5  
A1B8K C4  C5  DOUB Y N 6  
A1B8K C5  C6  SING Y N 7  
A1B8K C6  C7  DOUB Y N 8  
A1B8K C6  C8  SING N N 9  
A1B8K C8  N2  SING N N 10 
A1B8K N2  C9  SING N N 11 
A1B8K C1  C10 SING N N 12 
A1B8K C10 C11 DOUB Y N 13 
A1B8K C11 N3  SING Y N 14 
A1B8K N3  C12 DOUB Y N 15 
A1B8K C12 C13 SING Y N 16 
A1B8K C13 N4  SING Y N 17 
A1B8K N4  N5  SING Y N 18 
A1B8K N5  C14 DOUB Y N 19 
A1B8K C14 C15 SING Y N 20 
A1B8K C2  C7  SING Y N 21 
A1B8K C10 C15 SING Y N 22 
A1B8K C5  C9  SING N N 23 
A1B8K C13 C15 DOUB Y N 24 
A1B8K N1  H1  SING N N 25 
A1B8K C4  H3  SING N N 26 
A1B8K C7  H4  SING N N 27 
A1B8K C8  H5  SING N N 28 
A1B8K C8  H6  SING N N 29 
A1B8K C3  H2  SING N N 30 
A1B8K N2  H7  SING N N 31 
A1B8K C9  H8  SING N N 32 
A1B8K C9  H9  SING N N 33 
A1B8K C11 H10 SING N N 34 
A1B8K C12 H11 SING N N 35 
A1B8K N4  H12 SING N N 36 
A1B8K C14 H13 SING N N 37 
# 
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 
A1B8K SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1cncc2[NH]ncc12"                                                                                        
A1B8K InChI            InChI                1.06    "InChI=1S/C15H13N5O/c21-15(13-6-17-8-14-12(13)7-18-20-14)19-11-2-1-9-4-16-5-10(9)3-11/h1-3,6-8,16H,4-5H2,(H,18,20)(H,19,21)" 
A1B8K InChIKey         InChI                1.06    FSWBAJPFWVZQJQ-UHFFFAOYSA-N                                                                                                  
A1B8K SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3cncc4[nH]ncc34"                                                                                        
A1B8K SMILES           CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3cncc4[nH]ncc34"                                                                                        
A1B8K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cncc4c3cn[nH]4)CNC2"                                                                                      
A1B8K SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cncc4c3cn[nH]4)CNC2"                                                                                      
# 
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 
A1B8K "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrazolo[3,4-c]pyridine-4-carboxamide"          
A1B8K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-pyrazolo[3,4-c]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 
A1B8K "Create component" 2025-04-11 RCSB 
A1B8K "Initial release"  2025-04-23 RCSB 
# 
