data_A1B8Q
# 
_chem_comp.id                                    A1B8Q 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1H-1,2,3-benzotriazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 F N5 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                        297.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8Q 
_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        7I9X 
_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 
A1B8Q N1  N1  N 0 1 N N N N N N -8.952  3.920 -13.236 -0.437 -1.038 0.097  N1  A1B8Q 1  
A1B8Q N3  N2  N 0 1 Y N N N N N -6.322  5.163 -18.314 4.690  1.925  -0.199 N3  A1B8Q 2  
A1B8Q C4  C1  C 0 1 Y N N N N N -8.838  5.154 -9.732  -3.951 -1.665 -0.782 C4  A1B8Q 3  
A1B8Q C5  C2  C 0 1 Y N N N N N -9.110  3.974 -9.050  -4.546 -0.501 -0.334 C5  A1B8Q 4  
A1B8Q C6  C3  C 0 1 Y N N N N N -9.380  2.801 -9.741  -3.777 0.489  0.257  C6  A1B8Q 5  
A1B8Q C7  C4  C 0 1 Y N N N N N -9.321  2.766 -11.127 -2.416 0.314  0.399  C7  A1B8Q 6  
A1B8Q C8  C5  C 0 1 N N N N N N -9.695  1.706 -8.761  -4.690 1.631  0.641  C8  A1B8Q 7  
A1B8Q C10 C6  C 0 1 Y N N N N N -8.370  4.597 -15.506 1.857  -0.195 0.028  C10 A1B8Q 8  
A1B8Q C13 C7  C 0 1 Y N N N N N -8.730  4.404 -18.308 4.620  -0.604 0.130  C13 A1B8Q 9  
A1B8Q C15 C8  C 0 1 Y N N N N N -7.328  4.915 -16.398 2.737  0.899  -0.100 C15 A1B8Q 10 
A1B8Q O1  O1  O 0 1 N N N N N N -7.328  5.470 -13.571 -0.052 1.132  -0.179 O1  A1B8Q 11 
A1B8Q C1  C9  C 0 1 N N N N N N -8.182  4.709 -14.022 0.398  0.013  -0.025 C1  A1B8Q 12 
A1B8Q C2  C10 C 0 1 Y N N N N N -9.043  3.954 -11.815 -1.816 -0.856 -0.050 C2  A1B8Q 13 
A1B8Q C3  C11 C 0 1 Y N N N N N -8.778  5.130 -11.116 -2.590 -1.848 -0.637 C3  A1B8Q 14 
A1B8Q N2  N3  N 0 1 N N N N N N -9.164  2.268 -7.512  -6.060 1.070  0.631  N2  A1B8Q 15 
A1B8Q C9  C12 C 0 1 N N N N N N -9.280  3.731 -7.577  -5.984 -0.034 -0.353 C9  A1B8Q 16 
A1B8Q C11 C13 C 0 1 Y N N N N N -9.575  4.170 -16.056 2.378  -1.473 0.204  C11 A1B8Q 17 
A1B8Q C12 C14 C 0 1 Y N N N N N -9.738  4.118 -17.426 3.750  -1.669 0.253  C12 A1B8Q 18 
A1B8Q F1  F1  F 0 1 N N N N N N -10.941 3.740 -17.944 4.241  -2.917 0.424  F1  A1B8Q 19 
A1B8Q C14 C15 C 0 1 Y N N N N N -7.517  4.819 -17.779 4.125  0.682  -0.047 C14 A1B8Q 20 
A1B8Q N4  N4  N 0 1 Y N N N N N -5.440  5.458 -17.351 3.738  2.784  -0.328 N4  A1B8Q 21 
A1B8Q N5  N5  N 0 1 Y N N N N N -6.022  5.301 -16.189 2.581  2.223  -0.280 N5  A1B8Q 22 
A1B8Q H1  H1  H 0 1 N N N N N N -9.518  3.240 -13.703 -0.082 -1.921 0.284  H1  A1B8Q 23 
A1B8Q H12 H2  H 0 1 N N N N N N -6.125  5.193 -19.294 5.639  2.122  -0.204 H12 A1B8Q 24 
A1B8Q H3  H3  H 0 1 N N N N N N -8.676  6.075 -9.192  -4.553 -2.435 -1.241 H3  A1B8Q 25 
A1B8Q H4  H4  H 0 1 N N N N N N -9.486  1.843 -11.663 -1.817 1.086  0.859  H4  A1B8Q 26 
A1B8Q H5  H5  H 0 1 N N N N N N -10.778 1.528 -8.693  -4.439 1.995  1.638  H5  A1B8Q 27 
A1B8Q H6  H6  H 0 1 N N N N N N -9.185  0.769 -9.028  -4.609 2.439  -0.086 H6  A1B8Q 28 
A1B8Q H11 H7  H 0 1 N N N N N N -8.874  4.310 -19.374 5.687  -0.771 0.170  H11 A1B8Q 29 
A1B8Q H2  H8  H 0 1 N N N N N N -8.524  6.029 -11.657 -2.128 -2.762 -0.980 H2  A1B8Q 30 
A1B8Q H7  H9  H 0 1 N N N N N N -9.690  1.922 -6.735  -6.315 0.724  1.544  H7  A1B8Q 31 
A1B8Q H8  H11 H 0 1 N N N N N N -10.264 4.073 -7.223  -6.250 0.328  -1.346 H8  A1B8Q 32 
A1B8Q H9  H12 H 0 1 N N N N N N -8.489  4.224 -6.993  -6.648 -0.847 -0.058 H9  A1B8Q 33 
A1B8Q H10 H13 H 0 1 N N N N N N -10.387 3.878 -15.407 1.711  -2.316 0.303  H10 A1B8Q 34 
# 
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 
A1B8Q O1  C1  DOUB N N 1  
A1B8Q C1  N1  SING N N 2  
A1B8Q N1  C2  SING N N 3  
A1B8Q C2  C3  DOUB Y N 4  
A1B8Q C3  C4  SING Y N 5  
A1B8Q C4  C5  DOUB Y N 6  
A1B8Q C5  C6  SING Y N 7  
A1B8Q C6  C7  DOUB Y N 8  
A1B8Q C6  C8  SING N N 9  
A1B8Q C8  N2  SING N N 10 
A1B8Q N2  C9  SING N N 11 
A1B8Q C1  C10 SING N N 12 
A1B8Q C10 C11 DOUB Y N 13 
A1B8Q C11 C12 SING Y N 14 
A1B8Q C12 F1  SING N N 15 
A1B8Q C12 C13 DOUB Y N 16 
A1B8Q C13 C14 SING Y N 17 
A1B8Q C14 N3  SING Y N 18 
A1B8Q N3  N4  SING Y N 19 
A1B8Q N4  N5  DOUB Y N 20 
A1B8Q N5  C15 SING Y N 21 
A1B8Q C2  C7  SING Y N 22 
A1B8Q C10 C15 SING Y N 23 
A1B8Q C5  C9  SING N N 24 
A1B8Q C14 C15 DOUB Y N 25 
A1B8Q N1  H1  SING N N 26 
A1B8Q N3  H12 SING N N 27 
A1B8Q C4  H3  SING N N 28 
A1B8Q C7  H4  SING N N 29 
A1B8Q C8  H5  SING N N 30 
A1B8Q C8  H6  SING N N 31 
A1B8Q C13 H11 SING N N 32 
A1B8Q C3  H2  SING N N 33 
A1B8Q N2  H7  SING N N 34 
A1B8Q C9  H8  SING N N 35 
A1B8Q C9  H9  SING N N 36 
A1B8Q C11 H10 SING N N 37 
# 
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 
A1B8Q SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1cc(F)cc2[NH]nnc12"                                                                                        
A1B8Q InChI            InChI                1.06    "InChI=1S/C15H12FN5O/c16-10-4-12(14-13(5-10)19-21-20-14)15(22)18-11-2-1-8-6-17-7-9(8)3-11/h1-5,17H,6-7H2,(H,18,22)(H,19,20,21)" 
A1B8Q InChIKey         InChI                1.06    DHEAQALHKCHLOS-UHFFFAOYSA-N                                                                                                     
A1B8Q SMILES_CANONICAL CACTVS               3.385   "Fc1cc2[nH]nnc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                        
A1B8Q SMILES           CACTVS               3.385   "Fc1cc2[nH]nnc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                        
A1B8Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3nn[nH]4)F)CNC2"                                                                                      
A1B8Q SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3nn[nH]4)F)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 
A1B8Q "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1H-1,2,3-benzotriazole-4-carboxamide"       
A1B8Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-6-fluoranyl-1~{H}-benzotriazole-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 
A1B8Q "Create component" 2025-04-11 RCSB 
A1B8Q "Initial release"  2025-04-23 RCSB 
# 
