data_A1B8H
# 
_chem_comp.id                                    A1B8H 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-1H-1,3-benzimidazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 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                        278.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8H 
_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        7IA4 
_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 
A1B8H N1  N1  N 0 1 N N N N N N -9.187  4.539 -13.248 -0.238 1.199  -0.189 N1  A1B8H 1  
A1B8H N3  N2  N 0 1 Y N N N N N -6.702  5.498 -18.515 5.116  -1.355 0.203  N3  A1B8H 2  
A1B8H C4  C1  C 0 1 Y N N N N N -9.028  5.750 -9.733  -3.780 1.618  0.700  C4  A1B8H 3  
A1B8H C5  C2  C 0 1 Y N N N N N -9.280  4.560 -9.063  -4.292 0.391  0.324  C5  A1B8H 4  
A1B8H C6  C3  C 0 1 Y N N N N N -9.527  3.389 -9.765  -3.458 -0.572 -0.222 C6  A1B8H 5  
A1B8H C7  C4  C 0 1 Y N N N N N -9.458  3.365 -11.150 -2.115 -0.307 -0.391 C7  A1B8H 6  
A1B8H C8  C5  C 0 1 N N N N N N -9.786  2.270 -8.796  -4.289 -1.797 -0.532 C8  A1B8H 7  
A1B8H C10 C6  C 0 1 Y N N N N N -8.581  5.048 -15.544 2.112  0.531  -0.103 C10 A1B8H 8  
A1B8H C13 C7  C 0 1 Y N N N N N -9.123  4.807 -18.331 4.832  1.135  -0.264 C13 A1B8H 9  
A1B8H C15 C8  C 0 1 Y N N N N N -5.798  5.795 -17.571 4.182  -2.322 0.403  C15 A1B8H 10 
A1B8H O1  O1  O 0 1 N N N N N N -7.330  5.772 -13.679 0.309  -0.918 0.203  O1  A1B8H 11 
A1B8H C1  C9  C 0 1 N N N N N N -8.319  5.164 -14.074 0.674  0.221  -0.019 C1  A1B8H 12 
A1B8H C2  C10 C 0 1 Y N N N N N -9.237  4.570 -11.827 -1.598 0.926  -0.013 C2  A1B8H 13 
A1B8H C3  C11 C 0 1 Y N N N N N -8.972  5.742 -11.119 -2.437 1.891  0.528  C3  A1B8H 14 
A1B8H N2  N3  N 0 1 N N N N N N -9.244  2.832 -7.550  -5.696 -1.336 -0.535 N2  A1B8H 15 
A1B8H C9  C12 C 0 1 N N N N N N -9.405  4.295 -7.590  -5.692 -0.177 0.387  C9  A1B8H 16 
A1B8H C11 C13 C 0 1 Y N N N N N -9.825  4.668 -16.022 2.536  1.833  -0.357 C11 A1B8H 17 
A1B8H C12 C14 C 0 1 Y N N N N N -10.096 4.567 -17.384 3.885  2.126  -0.436 C12 A1B8H 18 
A1B8H C14 C15 C 0 1 Y N N N N N -7.868  5.183 -17.864 4.437  -0.171 -0.010 C14 A1B8H 19 
A1B8H N4  N4  N 0 1 Y N N N N N -6.249  5.666 -16.345 2.986  -1.811 0.320  N4  A1B8H 20 
A1B8H C16 C16 C 0 1 Y N N N N N -7.587  5.311 -16.501 3.071  -0.488 0.074  C16 A1B8H 21 
A1B8H H1  H1  H 0 1 N N N N N N -9.886  3.981 -13.695 0.050  2.094  -0.429 H1  A1B8H 22 
A1B8H H13 H2  H 0 1 N N N N N N -6.555  5.505 -19.504 6.078  -1.473 0.213  H13 A1B8H 23 
A1B8H H3  H3  H 0 1 N N N N N N -8.878  6.668 -9.183  -4.432 2.366  1.125  H3  A1B8H 24 
A1B8H H4  H4  H 0 1 N N N N N N -9.572  2.439 -11.693 -1.465 -1.057 -0.816 H4  A1B8H 25 
A1B8H H5  H5  H 0 1 N N N N N N -10.861 2.056 -8.706  -4.021 -2.195 -1.511 H5  A1B8H 26 
A1B8H H6  H6  H 0 1 N N N N N N -9.253  1.353 -9.089  -4.143 -2.555 0.237  H6  A1B8H 27 
A1B8H H12 H7  H 0 1 N N N N N N -9.326  4.708 -19.387 5.882  1.377  -0.328 H12 A1B8H 28 
A1B8H H14 H8  H 0 1 N N N N N N -4.791  6.111 -17.798 4.399  -3.361 0.600  H14 A1B8H 29 
A1B8H H2  H9  H 0 1 N N N N N N -8.722  6.647 -11.652 -2.041 2.854  0.813  H2  A1B8H 30 
A1B8H H7  H10 H 0 1 N N N N N N -9.742  2.459 -6.767  -5.984 -1.060 -1.462 H7  A1B8H 31 
A1B8H H8  H12 H 0 1 N N N N N N -10.389 4.603 -7.207  -5.922 -0.502 1.401  H8  A1B8H 32 
A1B8H H9  H13 H 0 1 N N N N N N -8.614  4.804 -7.020  -6.416 0.568  0.057  H9  A1B8H 33 
A1B8H H10 H14 H 0 1 N N N N N N -10.610 4.443 -15.315 1.807  2.618  -0.494 H10 A1B8H 34 
A1B8H H11 H15 H 0 1 N N N N N N -11.090 4.295 -17.706 4.202  3.139  -0.634 H11 A1B8H 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 
A1B8H O1  C1  DOUB N N 1  
A1B8H C1  N1  SING N N 2  
A1B8H N1  C2  SING N N 3  
A1B8H C2  C3  DOUB Y N 4  
A1B8H C3  C4  SING Y N 5  
A1B8H C4  C5  DOUB Y N 6  
A1B8H C5  C6  SING Y N 7  
A1B8H C6  C7  DOUB Y N 8  
A1B8H C6  C8  SING N N 9  
A1B8H C8  N2  SING N N 10 
A1B8H N2  C9  SING N N 11 
A1B8H C1  C10 SING N N 12 
A1B8H C10 C11 DOUB Y N 13 
A1B8H C11 C12 SING Y N 14 
A1B8H C12 C13 DOUB Y N 15 
A1B8H C13 C14 SING Y N 16 
A1B8H C14 N3  SING Y N 17 
A1B8H N3  C15 SING Y N 18 
A1B8H C15 N4  DOUB Y N 19 
A1B8H N4  C16 SING Y N 20 
A1B8H C2  C7  SING Y N 21 
A1B8H C10 C16 SING Y N 22 
A1B8H C5  C9  SING N N 23 
A1B8H C14 C16 DOUB Y N 24 
A1B8H N1  H1  SING N N 25 
A1B8H N3  H13 SING N N 26 
A1B8H C4  H3  SING N N 27 
A1B8H C7  H4  SING N N 28 
A1B8H C8  H5  SING N N 29 
A1B8H C8  H6  SING N N 30 
A1B8H C13 H12 SING N N 31 
A1B8H C15 H14 SING N N 32 
A1B8H C3  H2  SING N N 33 
A1B8H N2  H7  SING N N 34 
A1B8H C9  H8  SING N N 35 
A1B8H C9  H9  SING N N 36 
A1B8H C11 H10 SING N N 37 
A1B8H C12 H11 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 
A1B8H SMILES           ACDLabs              14.52   "O=C(Nc1ccc2CNCc2c1)c1cccc2[NH]cnc21"                                                                                       
A1B8H InChI            InChI                1.06    "InChI=1S/C16H14N4O/c21-16(13-2-1-3-14-15(13)19-9-18-14)20-12-5-4-10-7-17-8-11(10)6-12/h1-6,9,17H,7-8H2,(H,18,19)(H,20,21)" 
A1B8H InChIKey         InChI                1.06    CACCFMCUTIQAGX-UHFFFAOYSA-N                                                                                                 
A1B8H SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3cccc4[nH]cnc34"                                                                                       
A1B8H SMILES           CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3cccc4[nH]cnc34"                                                                                       
A1B8H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)[nH]cn2)C(=O)Nc3ccc4c(c3)CNC4"                                                                                 
A1B8H SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)[nH]cn2)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 
A1B8H "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-1H-1,3-benzimidazole-4-carboxamide"      
A1B8H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-benzimidazole-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 
A1B8H "Create component" 2025-04-11 RCSB 
A1B8H "Initial release"  2025-04-23 RCSB 
# 
