data_A1B82
# 
_chem_comp.id                                    A1B82 
_chem_comp.name                                  "6-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Cl N4 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                        312.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B82 
_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        7IAJ 
_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 
A1B82 N1  N1  N  0 1 N N N N N N -8.515  4.053 -12.937 -0.677 0.496  0.073  N1  A1B82 1  
A1B82 N3  N2  N  0 1 Y N N N N N -7.574  4.572 -17.939 4.370  0.438  -0.024 N3  A1B82 2  
A1B82 C4  C1  C  0 1 Y N N N N N -8.607  5.177 -9.418  -3.777 -1.272 0.954  C4  A1B82 3  
A1B82 C5  C2  C  0 1 Y N N N N N -8.886  3.975 -8.779  -4.725 -0.432 0.400  C5  A1B82 4  
A1B82 C6  C3  C  0 1 Y N N N N N -9.088  2.810 -9.509  -4.331 0.718  -0.264 C6  A1B82 5  
A1B82 C7  C4  C  0 1 Y N N N N N -8.962  2.806 -10.891 -2.990 1.028  -0.373 C7  A1B82 6  
A1B82 C8  C5  C  0 1 N N N N N N -9.383  1.683 -8.560  -5.571 1.429  -0.757 C8  A1B82 7  
A1B82 C10 C6  C  0 1 Y N N N N N -7.630  4.758 -15.091 1.676  -0.170 -0.030 C10 A1B82 8  
A1B82 C13 C7  C  0 1 Y N N N N N -6.504  4.968 -17.234 4.014  -0.834 -0.131 C13 A1B82 9  
A1B82 C15 C8  C  0 1 Y N N N N N -5.127  5.487 -15.501 2.599  -2.636 -0.264 C15 A1B82 10 
A1B82 O1  O1  O  0 1 N N N N N N -6.902  5.651 -13.033 -0.131 -1.647 -0.128 O1  A1B82 11 
A1B82 C1  C9  C  0 1 N N N N N N -7.668  4.874 -13.599 0.234  -0.491 -0.032 C1  A1B82 12 
A1B82 C2  C10 C  0 1 Y N N N N N -8.697  4.022 -11.533 -2.036 0.185  0.183  C2  A1B82 13 
A1B82 C3  C11 C  0 1 Y N N N N N -8.480  5.184 -10.795 -2.435 -0.965 0.854  C3  A1B82 14 
A1B82 N2  N3  N  0 1 N N N N N N -8.841  2.227 -7.305  -6.653 0.419  -0.717 N2  A1B82 15 
A1B82 C9  C12 C  0 1 N N N N N N -9.074  3.681 -7.319  -6.235 -0.508 0.359  C9  A1B82 16 
A1B82 C11 C13 C  0 1 Y N N N N N -8.721  4.312 -15.818 2.121  1.149  0.079  C11 A1B82 17 
A1B82 C12 C14 C  0 1 Y N N N N N -8.658  4.247 -17.240 3.482  1.406  0.077  C12 A1B82 18 
A1B82 CL1 CL1 CL 0 0 N N N N N N -10.011 3.686 -18.173 4.033  3.046  0.213  CL1 A1B82 19 
A1B82 N4  N4  N  0 1 Y N N N N N -5.277  5.295 -17.732 4.727  -2.004 -0.247 N4  A1B82 20 
A1B82 C14 C15 C  0 1 Y N N N N N -4.457  5.630 -16.678 3.871  -3.067 -0.326 C14 A1B82 21 
A1B82 C16 C16 C  0 1 Y N N N N N -6.457  5.076 -15.832 2.648  -1.183 -0.137 C16 A1B82 22 
A1B82 H1  H1  H  0 1 N N N N N N -9.057  3.415 -13.484 -0.390 1.423  0.077  H1  A1B82 23 
A1B82 H2  H2  H  0 1 N N N N N N -8.492  6.088 -8.850  -4.088 -2.169 1.470  H2  A1B82 24 
A1B82 H3  H3  H  0 1 N N N N N N -9.065  1.891 -11.455 -2.683 1.924  -0.890 H3  A1B82 25 
A1B82 H4  H4  H  0 1 N N N N N N -10.463 1.491 -8.484  -5.812 2.265  -0.101 H4  A1B82 26 
A1B82 H5  H5  H  0 1 N N N N N N -8.866  0.759 -8.857  -5.422 1.781  -1.778 H5  A1B82 27 
A1B82 H6  H6  H  0 1 N N N N N N -4.731  5.652 -14.510 1.710  -3.248 -0.303 H6  A1B82 28 
A1B82 H7  H7  H  0 1 N N N N N N -8.210  6.098 -11.303 -1.696 -1.619 1.291  H7  A1B82 29 
A1B82 H8  H8  H  0 1 N N N N N N -9.308  1.813 -6.523  -7.540 0.849  -0.500 H8  A1B82 30 
A1B82 H10 H10 H  0 1 N N N N N N -8.339  4.216 -6.699  -6.555 -1.523 0.126  H10 A1B82 31 
A1B82 H11 H11 H  0 1 N N N N N N -10.090 3.933 -6.982  -6.654 -0.190 1.314  H11 A1B82 32 
A1B82 H12 H12 H  0 1 N N N N N N -9.623  4.012 -15.305 1.412  1.960  0.164  H12 A1B82 33 
A1B82 H13 H13 H  0 1 N N N N N N -5.017  5.292 -18.698 5.695  -2.065 -0.270 H13 A1B82 34 
A1B82 H14 H14 H  0 1 N N N N N N -3.432  5.958 -16.771 4.173  -4.100 -0.422 H14 A1B82 35 
# 
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 
A1B82 CL1 C12 SING N N 1  
A1B82 N3  C12 DOUB Y N 2  
A1B82 N3  C13 SING Y N 3  
A1B82 N4  C13 SING Y N 4  
A1B82 N4  C14 SING Y N 5  
A1B82 C12 C11 SING Y N 6  
A1B82 C13 C16 DOUB Y N 7  
A1B82 C14 C15 DOUB Y N 8  
A1B82 C16 C15 SING Y N 9  
A1B82 C16 C10 SING Y N 10 
A1B82 C11 C10 DOUB Y N 11 
A1B82 C10 C1  SING N N 12 
A1B82 C1  O1  DOUB N N 13 
A1B82 C1  N1  SING N N 14 
A1B82 N1  C2  SING N N 15 
A1B82 C2  C7  DOUB Y N 16 
A1B82 C2  C3  SING Y N 17 
A1B82 C7  C6  SING Y N 18 
A1B82 C3  C4  DOUB Y N 19 
A1B82 C6  C5  DOUB Y N 20 
A1B82 C6  C8  SING N N 21 
A1B82 C4  C5  SING Y N 22 
A1B82 C5  C9  SING N N 23 
A1B82 C8  N2  SING N N 24 
A1B82 C9  N2  SING N N 25 
A1B82 N1  H1  SING N N 26 
A1B82 C4  H2  SING N N 27 
A1B82 C7  H3  SING N N 28 
A1B82 C8  H4  SING N N 29 
A1B82 C8  H5  SING N N 30 
A1B82 C15 H6  SING N N 31 
A1B82 C3  H7  SING N N 32 
A1B82 N2  H8  SING N N 33 
A1B82 C9  H10 SING N N 34 
A1B82 C9  H11 SING N N 35 
A1B82 C11 H12 SING N N 36 
A1B82 N4  H13 SING N N 37 
A1B82 C14 H14 SING N N 38 
# 
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 
A1B82 SMILES           ACDLabs              14.52   "Clc1cc(c2cc[NH]c2n1)C(=O)Nc1ccc2CNCc2c1"                                                                                     
A1B82 InChI            InChI                1.06    "InChI=1S/C16H13ClN4O/c17-14-6-13(12-3-4-19-15(12)21-14)16(22)20-11-2-1-9-7-18-8-10(9)5-11/h1-6,18H,7-8H2,(H,19,21)(H,20,22)" 
A1B82 InChIKey         InChI                1.06    RKXOVTZDXJDKEO-UHFFFAOYSA-N                                                                                                   
A1B82 SMILES_CANONICAL CACTVS               3.385   "Clc1cc(C(=O)Nc2ccc3CNCc3c2)c4cc[nH]c4n1"                                                                                     
A1B82 SMILES           CACTVS               3.385   "Clc1cc(C(=O)Nc2ccc3CNCc3c2)c4cc[nH]c4n1"                                                                                     
A1B82 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(nc4c3cc[nH]4)Cl)CNC2"                                                                                   
A1B82 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(nc4c3cc[nH]4)Cl)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 
A1B82 "SYSTEMATIC NAME" ACDLabs              14.52   "6-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxamide"             
A1B82 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-pyrrolo[2,3-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 
A1B82 "Create component" 2025-04-11 RCSB 
A1B82 "Initial release"  2025-04-23 RCSB 
# 
