data_A1B8W
# 
_chem_comp.id                                    A1B8W 
_chem_comp.name                                  "6-bromo-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 H13 Br 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                        373.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8W 
_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        7IA7 
_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 
A1B8W N1  N1  N  0 1 N N N N N N -9.212  4.517 -13.464 -1.191 0.866  -0.038 N1  A1B8W 1  
A1B8W N3  N2  N  0 1 N N N N N N -6.182  5.718 -18.386 3.348  -2.977 0.124  N3  A1B8W 2  
A1B8W C4  C1  C  0 1 Y N N N N N -9.088  5.785 -9.988  -4.573 2.031  0.813  C4  A1B8W 3  
A1B8W C5  C2  C  0 1 Y N N N N N -9.317  4.613 -9.282  -5.344 1.028  0.256  C5  A1B8W 4  
A1B8W C6  C3  C  0 1 Y N N N N N -9.569  3.421 -9.948  -4.738 -0.032 -0.398 C6  A1B8W 5  
A1B8W C7  C4  C  0 1 Y N N N N N -9.517  3.354 -11.333 -3.362 -0.089 -0.495 C7  A1B8W 6  
A1B8W C8  C5  C  0 1 N N N N N N -9.827  2.337 -8.941  -5.821 -0.962 -0.896 C8  A1B8W 7  
A1B8W C10 C6  C  0 1 Y N N N N N -8.479  5.172 -15.703 0.918  -0.370 0.011  C10 A1B8W 8  
A1B8W C13 C7  C  0 1 Y N N N N N -8.626  5.105 -18.530 3.700  -0.453 0.004  C13 A1B8W 9  
A1B8W C15 C8  C  0 1 N N N N N N -5.328  5.904 -17.336 2.227  -3.721 0.164  C15 A1B8W 10 
A1B8W O1  O1  O  0 1 N N N N N N -7.437  5.903 -13.724 -1.198 -1.353 0.066  O1  A1B8W 11 
A1B8W C1  C9  C  0 1 N N N N N N -8.350  5.242 -14.212 -0.556 -0.321 0.015  C1  A1B8W 12 
A1B8W C2  C10 C  0 1 Y N N N N N -9.285  4.538 -12.044 -2.585 0.918  0.063  C2  A1B8W 13 
A1B8W C3  C11 C  0 1 Y N N N N N -9.011  5.727 -11.368 -3.196 1.983  0.714  C3  A1B8W 14 
A1B8W N2  N3  N  0 1 N N N N N N -9.280  2.932 -7.710  -7.037 -0.606 -0.131 N2  A1B8W 15 
A1B8W C9  C12 C  0 1 N N N N N N -9.428  4.393 -7.800  -6.841 0.823  0.204  C9  A1B8W 16 
A1B8W C11 C13 C  0 1 Y N N N N N -9.673  4.872 -16.365 1.661  0.812  -0.048 C11 A1B8W 17 
A1B8W C12 C14 C  0 1 Y N N N N N -9.725  4.858 -17.742 3.040  0.764  -0.051 C12 A1B8W 18 
A1B8W BR1 BR1 BR 0 0 N N N N N N -11.386 4.475 -18.594 4.036  2.369  -0.130 BR1 A1B8W 19 
A1B8W C14 C15 C  0 1 Y N N N N N -7.444  5.421 -17.899 2.979  -1.635 0.063  C14 A1B8W 20 
A1B8W O2  O2  O  0 1 N N N N N N -4.123  6.170 -17.410 2.193  -4.936 0.221  O2  A1B8W 21 
A1B8W N4  N4  N  0 1 N N N N N N -6.042  5.723 -16.187 1.148  -2.916 0.130  N4  A1B8W 22 
A1B8W C16 C16 C  0 1 Y N N N N N -7.354  5.448 -16.502 1.584  -1.601 0.066  C16 A1B8W 23 
A1B8W H1  H1  H  0 1 N N N N N N -9.849  3.918 -13.948 -0.681 1.684  -0.143 H1  A1B8W 24 
A1B8W H2  H2  H  0 1 N N N N N N -5.935  5.786 -19.353 4.257  -3.316 0.140  H2  A1B8W 25 
A1B8W H3  H3  H  0 1 N N N N N N -8.972  6.725 -9.470  -5.048 2.857  1.321  H3  A1B8W 26 
A1B8W H4  H4  H  0 1 N N N N N N -9.652  2.415 -11.848 -2.890 -0.916 -1.004 H4  A1B8W 27 
A1B8W H5  H5  H  0 1 N N N N N N -10.903 2.130 -8.842  -5.988 -0.808 -1.962 H5  A1B8W 28 
A1B8W H6  H6  H  0 1 N N N N N N -9.298  1.410 -9.207  -5.545 -1.999 -0.704 H6  A1B8W 29 
A1B8W H7  H7  H  0 1 N N N N N N -8.688  5.053 -19.607 4.780  -0.480 0.001  H7  A1B8W 30 
A1B8W H8  H8  H  0 1 N N N N N N -8.736  6.610 -11.927 -2.595 2.772  1.141  H8  A1B8W 31 
A1B8W H9  H9  H  0 1 N N N N N N -9.782  2.589 -6.916  -7.867 -0.736 -0.690 H9  A1B8W 32 
A1B8W H11 H11 H  0 1 N N N N N N -8.626  4.913 -7.255  -7.286 1.046  1.174  H11 A1B8W 33 
A1B8W H12 H12 H  0 1 N N N N N N -10.405 4.723 -7.417  -7.281 1.454  -0.567 H12 A1B8W 34 
A1B8W H13 H13 H  0 1 N N N N N N -10.562 4.649 -15.793 1.155  1.765  -0.091 H13 A1B8W 35 
A1B8W H14 H14 H  0 1 N N N N N N -5.670  5.781 -15.261 0.223  -3.207 0.147  H14 A1B8W 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 
A1B8W BR1 C12 SING N N 1  
A1B8W C13 C14 DOUB Y N 2  
A1B8W C13 C12 SING Y N 3  
A1B8W N3  C14 SING N N 4  
A1B8W N3  C15 SING N N 5  
A1B8W C14 C16 SING Y N 6  
A1B8W C12 C11 DOUB Y N 7  
A1B8W O2  C15 DOUB N N 8  
A1B8W C15 N4  SING N N 9  
A1B8W C16 N4  SING N N 10 
A1B8W C16 C10 DOUB Y N 11 
A1B8W C11 C10 SING Y N 12 
A1B8W C10 C1  SING N N 13 
A1B8W C1  O1  DOUB N N 14 
A1B8W C1  N1  SING N N 15 
A1B8W N1  C2  SING N N 16 
A1B8W C2  C3  DOUB Y N 17 
A1B8W C2  C7  SING Y N 18 
A1B8W C3  C4  SING Y N 19 
A1B8W C7  C6  DOUB Y N 20 
A1B8W C4  C5  DOUB Y N 21 
A1B8W C6  C5  SING Y N 22 
A1B8W C6  C8  SING N N 23 
A1B8W C5  C9  SING N N 24 
A1B8W C8  N2  SING N N 25 
A1B8W C9  N2  SING N N 26 
A1B8W N1  H1  SING N N 27 
A1B8W N3  H2  SING N N 28 
A1B8W C4  H3  SING N N 29 
A1B8W C7  H4  SING N N 30 
A1B8W C8  H5  SING N N 31 
A1B8W C8  H6  SING N N 32 
A1B8W C13 H7  SING N N 33 
A1B8W C3  H8  SING N N 34 
A1B8W N2  H9  SING N N 35 
A1B8W C9  H11 SING N N 36 
A1B8W C9  H12 SING N N 37 
A1B8W C11 H13 SING N N 38 
A1B8W 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 
A1B8W SMILES           ACDLabs              14.52   "Brc1cc(c2NC(=O)Nc2c1)C(=O)Nc1ccc2CNCc2c1"                                                                                            
A1B8W InChI            InChI                1.06    "InChI=1S/C16H13BrN4O2/c17-10-4-12(14-13(5-10)20-16(23)21-14)15(22)19-11-2-1-8-6-18-7-9(8)3-11/h1-5,18H,6-7H2,(H,19,22)(H2,20,21,23)" 
A1B8W InChIKey         InChI                1.06    ICDGBAJYMSURGO-UHFFFAOYSA-N                                                                                                           
A1B8W SMILES_CANONICAL CACTVS               3.385   "Brc1cc2NC(=O)Nc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                            
A1B8W SMILES           CACTVS               3.385   "Brc1cc2NC(=O)Nc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                            
A1B8W SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3NC(=O)N4)Br)CNC2"                                                                                          
A1B8W SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3NC(=O)N4)Br)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 
A1B8W "SYSTEMATIC NAME" ACDLabs              14.52   "6-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-4-carboxamide"            
A1B8W "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-bromanyl-~{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 
A1B8W "Create component" 2025-04-11 RCSB 
A1B8W "Initial release"  2025-04-23 RCSB 
# 
