data_A1B8L
# 
_chem_comp.id                                    A1B8L 
_chem_comp.name                                  "6-acetamido-N-(2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O2" 
_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                        296.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8L 
_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        7IA6 
_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 
A1B8L N1  N1  N 0 1 N N N N N N -6.996  5.997 -18.757 -4.483 1.123  -0.095 N1  A1B8L 1  
A1B8L N3  N2  N 0 1 N N N N N N -9.349  2.959 -7.729  6.068  1.133  -0.776 N3  A1B8L 2  
A1B8L C4  C1  C 0 1 Y N N N N N -9.272  5.101 -18.426 -4.591 -1.269 -0.369 C4  A1B8L 3  
A1B8L C5  C2  C 0 1 Y N N N N N -10.224 4.705 -17.517 -3.945 -2.490 -0.444 C5  A1B8L 4  
A1B8L C6  C3  C 0 1 Y N N N N N -9.951  4.767 -16.158 -2.564 -2.520 -0.314 C6  A1B8L 5  
A1B8L C7  C4  C 0 1 Y N N N N N -8.726  5.254 -15.755 -1.875 -1.327 -0.113 C7  A1B8L 6  
A1B8L C8  C5  C 0 1 N N N N N N -8.376  5.347 -14.287 -0.400 -1.346 0.027  C8  A1B8L 7  
A1B8L C10 C6  C 0 1 Y N N N N N -8.954  5.778 -11.354 2.349  -1.280 0.808  C10 A1B8L 8  
A1B8L C13 C7  C 0 1 Y N N N N N -9.586  3.471 -9.959  3.764  0.867  -0.221 C13 A1B8L 9  
A1B8L C15 C8  C 0 1 N N N N N N -9.913  2.395 -8.964  4.788  1.873  -0.695 C15 A1B8L 10 
A1B8L C1  C9  C 0 1 N N N N N N -4.825  6.523 -19.643 -4.489 3.548  0.393  C1  A1B8L 11 
A1B8L C2  C10 C 0 1 N N N N N N -5.684  6.180 -18.460 -3.778 2.234  0.197  C2  A1B8L 12 
A1B8L O1  O1  O 0 1 N N N N N N -5.209  6.069 -17.327 -2.571 2.175  0.301  O1  A1B8L 13 
A1B8L C3  C11 C 0 1 Y N N N N N -8.046  5.553 -17.928 -3.840 -0.111 -0.172 C3  A1B8L 14 
A1B8L O2  O2  O 0 1 N N N N N N -7.445  6.057 -13.917 0.202  -2.400 -0.034 O2  A1B8L 15 
A1B8L N2  N3  N 0 1 N N N N N N -9.125  4.564 -13.467 0.273  -0.195 0.221  N2  A1B8L 16 
A1B8L C9  C12 C 0 1 Y N N N N N -9.215  4.595 -12.046 1.671  -0.200 0.257  C9  A1B8L 17 
A1B8L C11 C13 C 0 1 Y N N N N N -9.045  5.820 -9.973  3.730  -1.282 0.842  C11 A1B8L 18 
A1B8L C12 C14 C 0 1 Y N N N N N -9.328  4.650 -9.280  4.438  -0.212 0.329  C12 A1B8L 19 
A1B8L C14 C15 C 0 1 Y N N N N N -9.516  3.418 -11.346 2.385  0.874  -0.258 C14 A1B8L 20 
A1B8L C16 C16 C 0 1 N N N N N N -9.495  4.419 -7.806  5.922  0.058  0.231  C16 A1B8L 21 
A1B8L N4  N4  N 0 1 Y N N N N N -7.782  5.649 -16.625 -2.527 -0.172 -0.046 N4  A1B8L 22 
A1B8L H4  H1  H 0 1 N N N N N N -7.255  6.208 -19.700 -5.440 1.181  -0.247 H4  A1B8L 23 
A1B8L H14 H2  H 0 1 N N N N N N -9.845  2.607 -6.935  6.205  0.748  -1.699 H14 A1B8L 24 
A1B8L H5  H4  H 0 1 N N N N N N -9.464  5.064 -19.488 -5.665 -1.212 -0.466 H5  A1B8L 25 
A1B8L H6  H5  H 0 1 N N N N N N -11.183 4.346 -17.860 -4.504 -3.401 -0.600 H6  A1B8L 26 
A1B8L H7  H6  H 0 1 N N N N N N -10.682 4.441 -15.432 -2.030 -3.457 -0.368 H7  A1B8L 27 
A1B8L H9  H7  H 0 1 N N N N N N -8.679  6.668 -11.900 1.797  -2.117 1.210  H9  A1B8L 28 
A1B8L H12 H8  H 0 1 N N N N N N -10.999 2.244 -8.878  4.872  2.691  0.021  H12 A1B8L 29 
A1B8L H13 H9  H 0 1 N N N N N N -9.430  1.443 -9.228  4.513  2.258  -1.676 H13 A1B8L 30 
A1B8L H1  H10 H 0 1 N N N N N N -3.781  6.643 -19.317 -3.759 4.325  0.619  H1  A1B8L 31 
A1B8L H3  H11 H 0 1 N N N N N N -4.886  5.715 -20.387 -5.027 3.809  -0.519 H3  A1B8L 32 
A1B8L H2  H12 H 0 1 N N N N N N -5.179  7.462 -20.093 -5.194 3.460  1.219  H2  A1B8L 33 
A1B8L H8  H13 H 0 1 N N N N N N -9.688  3.874 -13.922 -0.212 0.637  0.337  H8  A1B8L 34 
A1B8L H10 H14 H 0 1 N N N N N N -8.898  6.749 -9.442  4.257  -2.121 1.270  H10 A1B8L 35 
A1B8L H11 H15 H 0 1 N N N N N N -9.690  2.491 -11.873 1.860  1.715  -0.687 H11 A1B8L 36 
A1B8L H15 H16 H 0 1 N N N N N N -10.486 4.744 -7.456  6.447  -0.839 -0.097 H15 A1B8L 37 
A1B8L H16 H17 H 0 1 N N N N N N -8.715  4.934 -7.226  6.309  0.391  1.195  H16 A1B8L 38 
# 
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 
A1B8L C1  C2  SING N N 1  
A1B8L C2  O1  DOUB N N 2  
A1B8L C2  N1  SING N N 3  
A1B8L N1  C3  SING N N 4  
A1B8L C3  C4  DOUB Y N 5  
A1B8L C4  C5  SING Y N 6  
A1B8L C5  C6  DOUB Y N 7  
A1B8L C6  C7  SING Y N 8  
A1B8L C7  C8  SING N N 9  
A1B8L C8  O2  DOUB N N 10 
A1B8L C8  N2  SING N N 11 
A1B8L N2  C9  SING N N 12 
A1B8L C9  C10 DOUB Y N 13 
A1B8L C10 C11 SING Y N 14 
A1B8L C11 C12 DOUB Y N 15 
A1B8L C12 C13 SING Y N 16 
A1B8L C13 C14 DOUB Y N 17 
A1B8L C13 C15 SING N N 18 
A1B8L C15 N3  SING N N 19 
A1B8L N3  C16 SING N N 20 
A1B8L C7  N4  DOUB Y N 21 
A1B8L C3  N4  SING Y N 22 
A1B8L C9  C14 SING Y N 23 
A1B8L C12 C16 SING N N 24 
A1B8L N1  H4  SING N N 25 
A1B8L N3  H14 SING N N 26 
A1B8L C4  H5  SING N N 27 
A1B8L C5  H6  SING N N 28 
A1B8L C6  H7  SING N N 29 
A1B8L C10 H9  SING N N 30 
A1B8L C15 H12 SING N N 31 
A1B8L C15 H13 SING N N 32 
A1B8L C1  H1  SING N N 33 
A1B8L C1  H3  SING N N 34 
A1B8L C1  H2  SING N N 35 
A1B8L N2  H8  SING N N 36 
A1B8L C11 H10 SING N N 37 
A1B8L C14 H11 SING N N 38 
A1B8L C16 H15 SING N N 39 
A1B8L C16 H16 SING N N 40 
# 
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 
A1B8L SMILES           ACDLabs              14.52   "CC(=O)Nc1cccc(n1)C(=O)Nc1ccc2CNCc2c1"                                                                                            
A1B8L InChI            InChI                1.06    "InChI=1S/C16H16N4O2/c1-10(21)18-15-4-2-3-14(20-15)16(22)19-13-6-5-11-8-17-9-12(11)7-13/h2-7,17H,8-9H2,1H3,(H,19,22)(H,18,20,21)" 
A1B8L InChIKey         InChI                1.06    KQBMXRREZCCFEX-UHFFFAOYSA-N                                                                                                       
A1B8L SMILES_CANONICAL CACTVS               3.385   "CC(=O)Nc1cccc(n1)C(=O)Nc2ccc3CNCc3c2"                                                                                            
A1B8L SMILES           CACTVS               3.385   "CC(=O)Nc1cccc(n1)C(=O)Nc2ccc3CNCc3c2"                                                                                            
A1B8L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1cccc(n1)C(=O)Nc2ccc3c(c2)CNC3"                                                                                          
A1B8L SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1cccc(n1)C(=O)Nc2ccc3c(c2)CNC3"                                                                                          
# 
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 
A1B8L "SYSTEMATIC NAME" ACDLabs              14.52   "6-acetamido-N-(2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carboxamide"       
A1B8L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-acetamido-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)pyridine-2-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 
A1B8L "Create component" 2025-04-11 RCSB 
A1B8L "Initial release"  2025-04-23 RCSB 
# 
