data_A1B8R
# 
_chem_comp.id                                    A1B8R 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-2-(trifluoromethyl)-1H-1,3-benzimidazole-7-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 F3 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                        346.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8R 
_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        7IAC 
_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 
A1B8R N1  N1  N 0 1 N N N N N N -9.067  4.509 -13.308 -1.670 1.642  -0.104 N1  A1B8R 1  
A1B8R N3  N2  N 0 1 Y N N N N N -6.497  5.670 -18.524 4.174  0.627  -0.068 N3  A1B8R 2  
A1B8R C4  C1  C 0 1 Y N N N N N -9.019  5.775 -9.820  -5.153 0.998  0.880  C4  A1B8R 3  
A1B8R C5  C2  C 0 1 Y N N N N N -9.213  4.585 -9.129  -5.333 -0.281 0.386  C5  A1B8R 4  
A1B8R C6  C3  C 0 1 Y N N N N N -9.393  3.389 -9.809  -4.297 -0.924 -0.270 C6  A1B8R 5  
A1B8R C7  C4  C 0 1 Y N N N N N -9.303  3.343 -11.192 -3.082 -0.290 -0.432 C7  A1B8R 6  
A1B8R C8  C5  C 0 1 N N N N N N -9.621  2.278 -8.824  -4.781 -2.293 -0.693 C8  A1B8R 7  
A1B8R C10 C6  C 0 1 Y N N N N N -8.494  5.143 -15.584 0.775  1.631  -0.125 C10 A1B8R 8  
A1B8R C13 C7  C 0 1 Y N N N N N -8.909  4.930 -18.378 3.223  2.965  -0.267 C13 A1B8R 9  
A1B8R C15 C8  C 0 1 Y N N N N N -5.624  5.962 -17.581 3.628  -0.549 0.043  C15 A1B8R 10 
A1B8R C17 C9  C 0 1 Y N N N N N -7.460  5.440 -16.490 1.972  0.901  -0.072 C17 A1B8R 11 
A1B8R O1  O1  O 0 1 N N N N N N -7.294  5.873 -13.690 -0.559 -0.275 0.057  O1  A1B8R 12 
A1B8R C1  C10 C 0 1 N N N N N N -8.246  5.222 -14.110 -0.523 0.936  -0.052 C1  A1B8R 13 
A1B8R C2  C11 C 0 1 Y N N N N N -9.129  4.544 -11.888 -2.898 0.995  0.064  C2  A1B8R 14 
A1B8R C3  C12 C 0 1 Y N N N N N -8.926  5.739 -11.201 -3.941 1.640  0.716  C3  A1B8R 15 
A1B8R N2  N3  N 0 1 N N N N N N -9.149  2.888 -7.576  -6.259 -2.232 -0.625 N2  A1B8R 16 
A1B8R C9  C13 C 0 1 N N N N N N -9.346  4.344 -7.652  -6.526 -1.210 0.412  C9  A1B8R 17 
A1B8R C11 C14 C 0 1 Y N N N N N -9.715  4.737 -16.118 0.823  3.019  -0.250 C11 A1B8R 18 
A1B8R C12 C15 C 0 1 Y N N N N N -9.923  4.665 -17.492 2.040  3.672  -0.319 C12 A1B8R 19 
A1B8R C14 C16 C 0 1 Y N N N N N -7.671  5.327 -17.866 3.202  1.573  -0.143 C14 A1B8R 20 
A1B8R C16 C17 C 0 1 N N N N N N -4.214  6.333 -17.854 4.387  -1.847 0.152  C16 A1B8R 21 
A1B8R F1  F1  F 0 1 N N N N N N -3.708  5.653 -18.876 5.726  -1.580 0.458  F1  A1B8R 22 
A1B8R F2  F2  F 0 1 N N N N N N -3.431  6.093 -16.815 3.825  -2.632 1.164  F2  A1B8R 23 
A1B8R F3  F3  F 0 1 N N N N N N -4.078  7.621 -18.147 4.315  -2.533 -1.065 F3  A1B8R 24 
A1B8R N4  N4  N 0 1 Y N N N N N -6.152  5.811 -16.347 2.272  -0.435 0.045  N4  A1B8R 25 
A1B8R H1  H1  H 0 1 N N N N N N -9.703  3.887 -13.765 -1.643 2.600  -0.254 H1  A1B8R 26 
A1B8R H3  H3  H 0 1 N N N N N N -8.942  6.712 -9.289  -5.963 1.497  1.391  H3  A1B8R 27 
A1B8R H4  H4  H 0 1 N N N N N N -9.366  2.403 -11.719 -2.274 -0.792 -0.944 H4  A1B8R 28 
A1B8R H5  H5  H 0 1 N N N N N N -10.686 2.009 -8.762  -4.459 -2.508 -1.712 H5  A1B8R 29 
A1B8R H6  H6  H 0 1 N N N N N N -9.032  1.386 -9.082  -4.404 -3.053 -0.010 H6  A1B8R 30 
A1B8R H12 H7  H 0 1 N N N N N N -9.064  4.834 -19.443 4.166  3.487  -0.322 H12 A1B8R 31 
A1B8R H2  H8  H 0 1 N N N N N N -8.695  6.641 -11.748 -3.805 2.642  1.094  H2  A1B8R 32 
A1B8R H7  H9  H 0 1 N N N N N N -9.668  2.519 -6.805  -6.650 -1.957 -1.513 H7  A1B8R 33 
A1B8R H8  H11 H 0 1 N N N N N N -10.341 4.635 -7.285  -6.615 -1.681 1.391  H8  A1B8R 34 
A1B8R H9  H12 H 0 1 N N N N N N -8.574  4.885 -7.085  -7.436 -0.660 0.173  H9  A1B8R 35 
A1B8R H10 H13 H 0 1 N N N N N N -10.520 4.472 -15.449 -0.095 3.587  -0.292 H10 A1B8R 36 
A1B8R H11 H14 H 0 1 N N N N N N -10.899 4.396 -17.868 2.065  4.747  -0.414 H11 A1B8R 37 
A1B8R H13 H15 H 0 1 N N N N N N -5.671  5.947 -15.481 1.635  -1.163 0.116  H13 A1B8R 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 
A1B8R O1  C1  DOUB N N 1  
A1B8R C1  N1  SING N N 2  
A1B8R N1  C2  SING N N 3  
A1B8R C2  C3  DOUB Y N 4  
A1B8R C3  C4  SING Y N 5  
A1B8R C4  C5  DOUB Y N 6  
A1B8R C5  C6  SING Y N 7  
A1B8R C6  C7  DOUB Y N 8  
A1B8R C6  C8  SING N N 9  
A1B8R C8  N2  SING N N 10 
A1B8R N2  C9  SING N N 11 
A1B8R C1  C10 SING N N 12 
A1B8R C10 C11 DOUB Y N 13 
A1B8R C11 C12 SING Y N 14 
A1B8R C12 C13 DOUB Y N 15 
A1B8R C13 C14 SING Y N 16 
A1B8R C14 N3  SING Y N 17 
A1B8R N3  C15 DOUB Y N 18 
A1B8R C15 C16 SING N N 19 
A1B8R C16 F1  SING N N 20 
A1B8R C16 F2  SING N N 21 
A1B8R C16 F3  SING N N 22 
A1B8R C15 N4  SING Y N 23 
A1B8R N4  C17 SING Y N 24 
A1B8R C2  C7  SING Y N 25 
A1B8R C10 C17 SING Y N 26 
A1B8R C5  C9  SING N N 27 
A1B8R C14 C17 DOUB Y N 28 
A1B8R N1  H1  SING N N 29 
A1B8R C4  H3  SING N N 30 
A1B8R C7  H4  SING N N 31 
A1B8R C8  H5  SING N N 32 
A1B8R C8  H6  SING N N 33 
A1B8R C13 H12 SING N N 34 
A1B8R C3  H2  SING N N 35 
A1B8R N2  H7  SING N N 36 
A1B8R C9  H8  SING N N 37 
A1B8R C9  H9  SING N N 38 
A1B8R C11 H10 SING N N 39 
A1B8R C12 H11 SING N N 40 
A1B8R N4  H13 SING N N 41 
# 
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 
A1B8R SMILES           ACDLabs              14.52   "FC(F)(F)c1nc2cccc(c2[NH]1)C(=O)Nc1ccc2CNCc2c1"                                                                                        
A1B8R InChI            InChI                1.06    "InChI=1S/C17H13F3N4O/c18-17(19,20)16-23-13-3-1-2-12(14(13)24-16)15(25)22-11-5-4-9-7-21-8-10(9)6-11/h1-6,21H,7-8H2,(H,22,25)(H,23,24)" 
A1B8R InChIKey         InChI                1.06    MCVXKGRMYLXFIV-UHFFFAOYSA-N                                                                                                            
A1B8R SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1[nH]c2c(cccc2C(=O)Nc3ccc4CNCc4c3)n1"                                                                                        
A1B8R SMILES           CACTVS               3.385   "FC(F)(F)c1[nH]c2c(cccc2C(=O)Nc3ccc4CNCc4c3)n1"                                                                                        
A1B8R SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)nc([nH]2)C(F)(F)F)C(=O)Nc3ccc4c(c3)CNC4"                                                                                  
A1B8R SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)nc([nH]2)C(F)(F)F)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 
A1B8R "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-2-(trifluoromethyl)-1H-1,3-benzimidazole-7-carboxamide"      
A1B8R "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-2-(trifluoromethyl)-3~{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 
A1B8R "Create component" 2025-04-11 RCSB 
A1B8R "Initial release"  2025-04-23 RCSB 
# 
