data_A1B9J
# 
_chem_comp.id                                    A1B9J 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 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                        294.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9J 
_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        7IAE 
_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 
A1B9J N1  N1  N 0 1 N N N N N N -9.078  4.085 -13.221 -0.573 1.362  -0.152 N1  A1B9J 1  
A1B9J N3  N2  N 0 1 N N N N N N -6.493  5.135 -18.389 4.953  -0.833 0.077  N3  A1B9J 2  
A1B9J C4  C1  C 0 1 Y N N N N N -8.714  5.286 -9.743  -4.126 1.486  0.783  C4  A1B9J 3  
A1B9J C5  C2  C 0 1 Y N N N N N -9.111  4.155 -9.041  -4.555 0.244  0.352  C5  A1B9J 4  
A1B9J C6  C3  C 0 1 Y N N N N N -9.542  3.019 -9.712  -3.661 -0.630 -0.245 C6  A1B9J 5  
A1B9J C7  C4  C 0 1 Y N N N N N -9.541  2.970 -11.099 -2.341 -0.262 -0.412 C7  A1B9J 6  
A1B9J C8  C5  C 0 1 N N N N N N -9.984  1.987 -8.716  -4.406 -1.895 -0.608 C8  A1B9J 7  
A1B9J C10 C6  C 0 1 Y N N N N N -8.561  4.679 -15.515 1.820  0.859  -0.117 C10 A1B9J 8  
A1B9J C13 C7  C 0 1 Y N N N N N -8.905  4.359 -18.322 4.483  1.652  -0.269 C13 A1B9J 9  
A1B9J C15 C8  C 0 1 N N N N N N -5.588  5.450 -17.412 4.126  -1.884 0.238  C15 A1B9J 10 
A1B9J O1  O1  O 0 1 N N N N N N -7.412  5.573 -13.663 0.126  -0.727 0.133  O1  A1B9J 11 
A1B9J C1  C9  C 0 1 N N N N N N -8.317  4.836 -14.049 0.407  0.444  -0.037 C1  A1B9J 12 
A1B9J C2  C10 C 0 1 Y N N N N N -9.111  4.103 -11.802 -1.908 0.985  0.020  C2  A1B9J 13 
A1B9J C3  C11 C 0 1 Y N N N N N -8.673  5.238 -11.125 -2.808 1.861  0.614  C3  A1B9J 14 
A1B9J N2  N3  N 0 1 N N N N N N -9.413  2.507 -7.465  -5.842 -1.535 -0.577 N2  A1B9J 15 
A1B9J C9  C12 C 0 1 N N N N N N -9.278  3.964 -7.559  -5.910 -0.424 0.398  C9  A1B9J 16 
A1B9J C11 C13 C 0 1 Y N N N N N -9.760  4.238 -16.064 2.148  2.202  -0.312 C11 A1B9J 17 
A1B9J C12 C14 C 0 1 Y N N N N N -9.934  4.117 -17.439 3.471  2.588  -0.386 C12 A1B9J 18 
A1B9J C14 C15 C 0 1 Y N N N N N -7.698  4.789 -17.794 4.176  0.314  -0.074 C14 A1B9J 19 
A1B9J O2  O2  O 0 1 N N N N N N -4.400  5.746 -17.576 4.481  -3.036 0.400  O2  A1B9J 20 
A1B9J N4  N4  N 0 1 N N N N N N -6.213  5.324 -16.208 2.848  -1.464 0.191  N4  A1B9J 21 
A1B9J C16 C16 C 0 1 Y N N N N N -7.516  4.937 -16.411 2.842  -0.091 0.003  C16 A1B9J 22 
A1B9J H1  H1  H 0 1 N N N N N N -9.695  3.435 -13.664 -0.351 2.285  -0.351 H1  A1B9J 23 
A1B9J H13 H2  H 0 1 N N N N N N -6.315  5.151 -19.373 5.922  -0.867 0.072  H13 A1B9J 24 
A1B9J H3  H3  H 0 1 N N N N N N -8.441  6.189 -9.218  -4.825 2.165  1.248  H3  A1B9J 25 
A1B9J H4  H4  H 0 1 N N N N N N -9.863  2.082 -11.623 -1.645 -0.944 -0.878 H4  A1B9J 26 
A1B9J H5  H5  H 0 1 N N N N N N -11.081 1.929 -8.661  -4.122 -2.226 -1.606 H5  A1B9J 27 
A1B9J H6  H6  H 0 1 N N N N N N -9.576  0.995 -8.960  -4.199 -2.676 0.123  H6  A1B9J 28 
A1B9J H12 H7  H 0 1 N N N N N N -9.034  4.219 -19.385 5.515  1.964  -0.328 H12 A1B9J 29 
A1B9J H2  H8  H 0 1 N N N N N N -8.299  6.085 -11.681 -2.477 2.835  0.942  H2  A1B9J 30 
A1B9J H7  H9  H 0 1 N N N N N N -10.017 2.277 -6.702  -6.160 -1.237 -1.488 H7  A1B9J 31 
A1B9J H8  H11 H 0 1 N N N N N N -10.178 4.476 -7.187  -6.105 -0.812 1.398  H8  A1B9J 32 
A1B9J H9  H12 H 0 1 N N N N N N -8.397  4.322 -7.006  -6.688 0.283  0.110  H9  A1B9J 33 
A1B9J H10 H13 H 0 1 N N N N N N -10.577 3.983 -15.406 1.366  2.941  -0.405 H10 A1B9J 34 
A1B9J H11 H14 H 0 1 N N N N N N -10.900 3.826 -17.824 3.718  3.628  -0.537 H11 A1B9J 35 
A1B9J H14 H15 H 0 1 N N N N N N -5.790  5.487 -15.317 2.063  -2.027 0.281  H14 A1B9J 36 
# 
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 
A1B9J O1  C1  DOUB N N 1  
A1B9J C1  N1  SING N N 2  
A1B9J N1  C2  SING N N 3  
A1B9J C2  C3  DOUB Y N 4  
A1B9J C3  C4  SING Y N 5  
A1B9J C4  C5  DOUB Y N 6  
A1B9J C5  C6  SING Y N 7  
A1B9J C6  C7  DOUB Y N 8  
A1B9J C6  C8  SING N N 9  
A1B9J C8  N2  SING N N 10 
A1B9J N2  C9  SING N N 11 
A1B9J C1  C10 SING N N 12 
A1B9J C10 C11 DOUB Y N 13 
A1B9J C11 C12 SING Y N 14 
A1B9J C12 C13 DOUB Y N 15 
A1B9J C13 C14 SING Y N 16 
A1B9J C14 N3  SING N N 17 
A1B9J N3  C15 SING N N 18 
A1B9J C15 O2  DOUB N N 19 
A1B9J C15 N4  SING N N 20 
A1B9J N4  C16 SING N N 21 
A1B9J C2  C7  SING Y N 22 
A1B9J C10 C16 SING Y N 23 
A1B9J C5  C9  SING N N 24 
A1B9J C14 C16 DOUB Y N 25 
A1B9J N1  H1  SING N N 26 
A1B9J N3  H13 SING N N 27 
A1B9J C4  H3  SING N N 28 
A1B9J C7  H4  SING N N 29 
A1B9J C8  H5  SING N N 30 
A1B9J C8  H6  SING N N 31 
A1B9J C13 H12 SING N N 32 
A1B9J C3  H2  SING N N 33 
A1B9J N2  H7  SING N N 34 
A1B9J C9  H8  SING N N 35 
A1B9J C9  H9  SING N N 36 
A1B9J C11 H10 SING N N 37 
A1B9J C12 H11 SING N N 38 
A1B9J N4  H14 SING N N 39 
# 
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 
A1B9J SMILES           ACDLabs              14.52   "O=C1Nc2cccc(c2N1)C(=O)Nc1ccc2CNCc2c1"                                                                                           
A1B9J InChI            InChI                1.06    "InChI=1S/C16H14N4O2/c21-15(12-2-1-3-13-14(12)20-16(22)19-13)18-11-5-4-9-7-17-8-10(9)6-11/h1-6,17H,7-8H2,(H,18,21)(H2,19,20,22)" 
A1B9J InChIKey         InChI                1.06    HEIBORWUUKURSH-UHFFFAOYSA-N                                                                                                      
A1B9J SMILES_CANONICAL CACTVS               3.385   "O=C1Nc2cccc(C(=O)Nc3ccc4CNCc4c3)c2N1"                                                                                           
A1B9J SMILES           CACTVS               3.385   "O=C1Nc2cccc(C(=O)Nc3ccc4CNCc4c3)c2N1"                                                                                           
A1B9J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)NC(=O)N2)C(=O)Nc3ccc4c(c3)CNC4"                                                                                     
A1B9J SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)NC(=O)N2)C(=O)Nc3ccc4c(c3)CNC4"                                                                                     
# 
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 
A1B9J "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-4-carboxamide"         
A1B9J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-2-oxidanylidene-1,3-dihydrobenzimidazole-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 
A1B9J "Create component" 2025-04-11 RCSB 
A1B9J "Initial release"  2025-04-23 RCSB 
# 
