data_A1B8Z
# 
_chem_comp.id                                    A1B8Z 
_chem_comp.name                                  "(2M)-5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-(1H-imidazol-1-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 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                        338.791 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8Z 
_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        7IAM 
_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 
A1B8Z N1  N1  N  0 1 N N N N N N -9.062  4.672 -13.354 -0.414 1.196  0.354  N1  A1B8Z 1  
A1B8Z N3  N2  N  0 1 Y N N N N N -6.012  5.949 -15.813 1.830  -2.197 0.193  N3  A1B8Z 2  
A1B8Z C4  C1  C  0 1 Y N N N N N -8.979  5.851 -9.824  -3.889 1.599  1.484  C4  A1B8Z 3  
A1B8Z C5  C2  C  0 1 Y N N N N N -9.217  4.657 -9.157  -4.573 0.975  0.457  C5  A1B8Z 4  
A1B8Z C6  C3  C  0 1 Y N N N N N -9.436  3.483 -9.864  -3.877 0.424  -0.606 C6  A1B8Z 5  
A1B8Z C7  C4  C  0 1 Y N N N N N -9.361  3.464 -11.251 -2.499 0.496  -0.642 C7  A1B8Z 6  
A1B8Z C8  C5  C  0 1 N N N N N N -9.717  2.362 -8.902  -4.878 -0.182 -1.564 C8  A1B8Z 7  
A1B8Z C10 C6  C  0 1 Y N N N N N -8.400  5.370 -15.604 1.777  0.210  -0.105 C10 A1B8Z 8  
A1B8Z C13 C7  C  0 1 Y N N N N N -8.520  5.117 -18.389 4.549  0.269  0.004  C13 A1B8Z 9  
A1B8Z C15 C8  C  0 1 Y N N N N N -7.261  5.572 -16.391 2.501  -0.978 0.071  C15 A1B8Z 10 
A1B8Z C17 C9  C  0 1 Y N N N N N -4.208  5.995 -14.592 1.166  -4.252 -0.127 C17 A1B8Z 11 
A1B8Z O1  O1  O  0 1 N N N N N N -7.728  6.480 -13.623 -0.266 -0.766 -0.676 O1  A1B8Z 12 
A1B8Z C1  C10 C  0 1 N N N N N N -8.384  5.567 -14.113 0.303  0.178  -0.163 C1  A1B8Z 13 
A1B8Z C2  C11 C  0 1 Y N N N N N -9.139  4.671 -11.928 -1.810 1.122  0.388  C2  A1B8Z 14 
A1B8Z C3  C12 C  0 1 Y N N N N N -8.911  5.845 -11.209 -2.511 1.679  1.450  C3  A1B8Z 15 
A1B8Z N2  N3  N  0 1 N N N N N N -9.230  2.922 -7.634  -6.134 -0.326 -0.791 N2  A1B8Z 16 
A1B8Z C9  C13 C  0 1 N N N N N N -9.346  4.389 -7.683  -6.050 0.745  0.227  C9  A1B8Z 17 
A1B8Z C11 C14 C  0 1 Y N N N N N -9.593  5.009 -16.241 2.458  1.423  -0.221 C11 A1B8Z 18 
A1B8Z C12 C15 C  0 1 Y N N N N N -9.641  4.886 -17.612 3.836  1.446  -0.166 C12 A1B8Z 19 
A1B8Z CL1 CL1 CL 0 0 N N N N N N -11.144 4.478 -18.394 4.682  2.954  -0.316 CL1 A1B8Z 20 
A1B8Z C14 C16 C  0 1 Y N N N N N -7.333  5.476 -17.779 3.887  -0.937 0.124  C14 A1B8Z 21 
A1B8Z C16 C17 C  0 1 Y N N N N N -5.370  5.338 -14.763 2.009  -3.309 -0.589 C16 A1B8Z 22 
A1B8Z N4  N4  N  0 1 Y N N N N N -4.086  7.000 -15.514 0.494  -3.739 0.914  N4  A1B8Z 23 
A1B8Z C18 C18 C  0 1 Y N N N N N -5.185  6.939 -16.230 0.879  -2.508 1.115  C18 A1B8Z 24 
A1B8Z H1  H1  H  0 1 N N N N N N -9.553  3.946 -13.836 0.039  1.979  0.706  H1  A1B8Z 25 
A1B8Z H2  H2  H  0 1 N N N N N N -8.849  6.770 -9.273  -4.434 2.027  2.312  H2  A1B8Z 26 
A1B8Z H3  H3  H  0 1 N N N N N N -9.471  2.538 -11.796 -1.957 0.067  -1.472 H3  A1B8Z 27 
A1B8Z H4  H4  H  0 1 N N N N N N -10.793 2.137 -8.853  -5.034 0.480  -2.415 H4  A1B8Z 28 
A1B8Z H5  H5  H  0 1 N N N N N N -9.164  1.452 -9.176  -4.531 -1.158 -1.903 H5  A1B8Z 29 
A1B8Z H6  H6  H  0 1 N N N N N N -8.572  5.018 -19.463 5.628  0.296  0.045  H6  A1B8Z 30 
A1B8Z H7  H7  H  0 1 N N N N N N -3.475  5.762 -13.834 1.054  -5.250 -0.523 H7  A1B8Z 31 
A1B8Z H8  H8  H  0 1 N N N N N N -8.679  6.758 -11.737 -1.978 2.171  2.250  H8  A1B8Z 32 
A1B8Z H9  H9  H  0 1 N N N N N N -9.779  2.567 -6.878  -6.940 -0.199 -1.385 H9  A1B8Z 33 
A1B8Z H11 H11 H  0 1 N N N N N N -8.538  4.874 -7.115  -6.530 0.424  1.151  H11 A1B8Z 34 
A1B8Z H12 H12 H  0 1 N N N N N N -10.319 4.727 -7.298  -6.519 1.656  -0.146 H12 A1B8Z 35 
A1B8Z H13 H13 H  0 1 N N N N N N -10.481 4.826 -15.654 1.907  2.343  -0.353 H13 A1B8Z 36 
A1B8Z H14 H14 H  0 1 N N N N N N -6.459  5.683 -18.380 4.448  -1.850 0.255  H14 A1B8Z 37 
A1B8Z H15 H15 H  0 1 N N N N N N -5.727  4.496 -14.188 2.695  -3.410 -1.417 H15 A1B8Z 38 
A1B8Z H16 H16 H  0 1 N N N N N N -5.405  7.600 -17.055 0.507  -1.848 1.883  H16 A1B8Z 39 
# 
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 
A1B8Z CL1 C12 SING N N 1  
A1B8Z C13 C14 DOUB Y N 2  
A1B8Z C13 C12 SING Y N 3  
A1B8Z C14 C15 SING Y N 4  
A1B8Z C12 C11 DOUB Y N 5  
A1B8Z C15 N3  SING N N 6  
A1B8Z C15 C10 DOUB Y N 7  
A1B8Z C11 C10 SING Y N 8  
A1B8Z C18 N3  SING Y N 9  
A1B8Z C18 N4  DOUB Y N 10 
A1B8Z N3  C16 SING Y N 11 
A1B8Z C10 C1  SING N N 12 
A1B8Z N4  C17 SING Y N 13 
A1B8Z C16 C17 DOUB Y N 14 
A1B8Z C1  O1  DOUB N N 15 
A1B8Z C1  N1  SING N N 16 
A1B8Z N1  C2  SING N N 17 
A1B8Z C2  C7  DOUB Y N 18 
A1B8Z C2  C3  SING Y N 19 
A1B8Z C7  C6  SING Y N 20 
A1B8Z C3  C4  DOUB Y N 21 
A1B8Z C6  C5  DOUB Y N 22 
A1B8Z C6  C8  SING N N 23 
A1B8Z C4  C5  SING Y N 24 
A1B8Z C5  C9  SING N N 25 
A1B8Z C8  N2  SING N N 26 
A1B8Z C9  N2  SING N N 27 
A1B8Z N1  H1  SING N N 28 
A1B8Z C4  H2  SING N N 29 
A1B8Z C7  H3  SING N N 30 
A1B8Z C8  H4  SING N N 31 
A1B8Z C8  H5  SING N N 32 
A1B8Z C13 H6  SING N N 33 
A1B8Z C17 H7  SING N N 34 
A1B8Z C3  H8  SING N N 35 
A1B8Z N2  H9  SING N N 36 
A1B8Z C9  H11 SING N N 37 
A1B8Z C9  H12 SING N N 38 
A1B8Z C11 H13 SING N N 39 
A1B8Z C14 H14 SING N N 40 
A1B8Z C16 H15 SING N N 41 
A1B8Z C18 H16 SING N N 42 
# 
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 
A1B8Z SMILES           ACDLabs              14.52   "Clc1cc(c(cc1)n1ccnc1)C(=O)Nc1cc2CNCc2cc1"                                                                                      
A1B8Z InChI            InChI                1.06    "InChI=1S/C18H15ClN4O/c19-14-2-4-17(23-6-5-20-11-23)16(8-14)18(24)22-15-3-1-12-9-21-10-13(12)7-15/h1-8,11,21H,9-10H2,(H,22,24)" 
A1B8Z InChIKey         InChI                1.06    KYVJOSVEUDQHNK-UHFFFAOYSA-N                                                                                                     
A1B8Z SMILES_CANONICAL CACTVS               3.385   "Clc1ccc(n2ccnc2)c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                      
A1B8Z SMILES           CACTVS               3.385   "Clc1ccc(n2ccnc2)c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                      
A1B8Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(ccc3n4ccnc4)Cl)CNC2"                                                                                      
A1B8Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(ccc3n4ccnc4)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 
A1B8Z "SYSTEMATIC NAME" ACDLabs              14.52   "(2M)-5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-(1H-imidazol-1-yl)benzamide" 
A1B8Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-2-imidazol-1-yl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B8Z "Create component" 2025-04-11 RCSB 
A1B8Z "Initial release"  2025-04-23 RCSB 
# 
