data_A1B8J
# 
_chem_comp.id                                    A1B8J 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1H-indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 F N3 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                        295.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8J 
_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        7IA2 
_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 
A1B8J N1  N1  N 0 1 N N N N N N -8.940  4.236 -12.940 -0.660 0.814  -0.113 N1  A1B8J 1  
A1B8J N3  N2  N 0 1 Y N N N N N -7.829  4.812 -19.226 5.721  -0.013 -0.060 N3  A1B8J 2  
A1B8J C4  C1  C 0 1 Y N N N N N -8.904  5.335 -9.408  -4.147 1.660  0.691  C4  A1B8J 3  
A1B8J C5  C2  C 0 1 Y N N N N N -9.166  4.128 -8.774  -4.794 0.501  0.306  C5  A1B8J 4  
A1B8J C6  C3  C 0 1 Y N N N N N -9.403  2.972 -9.506  -4.069 -0.558 -0.218 C6  A1B8J 5  
A1B8J C7  C4  C 0 1 Y N N N N N -9.316  2.980 -10.891 -2.700 -0.457 -0.356 C7  A1B8J 6  
A1B8J C8  C5  C 0 1 N N N N N N -9.702  1.839 -8.570  -5.034 -1.676 -0.545 C8  A1B8J 7  
A1B8J C10 C6  C 0 1 Y N N N N N -8.140  4.896 -15.131 1.591  -0.133 0.030  C10 A1B8J 8  
A1B8J C13 C7  C 0 1 Y N N N N N -8.113  4.780 -17.889 4.356  0.153  -0.069 C13 A1B8J 9  
A1B8J C15 C8  C 0 1 Y N N N N N -5.950  5.452 -18.177 4.905  -2.038 0.343  C15 A1B8J 10 
A1B8J C17 C9  C 0 1 Y N N N N N -6.975  5.236 -15.807 2.398  -1.249 0.229  C17 A1B8J 11 
A1B8J O1  O1  O 0 1 N N N N N N -7.178  5.658 -13.108 -0.383 -1.352 0.295  O1  A1B8J 12 
A1B8J C1  C10 C 0 1 N N N N N N -8.059  4.985 -13.639 0.122  -0.267 0.080  C1  A1B8J 13 
A1B8J C2  C11 C 0 1 Y N N N N N -9.068  4.201 -11.529 -2.048 0.707  0.031  C2  A1B8J 14 
A1B8J C3  C12 C 0 1 Y N N N N N -8.842  5.361 -10.790 -2.777 1.768  0.550  C3  A1B8J 15 
A1B8J N2  N3  N 0 1 N N N N N N -9.202  2.374 -7.297  -6.375 -1.049 -0.583 N2  A1B8J 16 
A1B8J C9  C13 C 0 1 N N N N N N -9.349  3.835 -7.311  -6.253 0.106  0.336  C9  A1B8J 17 
A1B8J C11 C14 C 0 1 Y N N N N N -9.277  4.470 -15.835 2.172  1.119  -0.217 C11 A1B8J 18 
A1B8J C12 C15 C 0 1 Y N N N N N -9.271  4.420 -17.220 3.529  1.259  -0.266 C12 A1B8J 19 
A1B8J F1  F1  F 0 1 N N N N N N -10.373 4.054 -17.901 4.073  2.472  -0.506 F1  A1B8J 20 
A1B8J C14 C16 C 0 1 Y N N N N N -6.531  5.225 -19.385 6.030  -1.324 0.185  C14 A1B8J 21 
A1B8J C16 C17 C 0 1 Y N N N N N -6.950  5.178 -17.196 3.783  -1.110 0.180  C16 A1B8J 22 
A1B8J H1  H1  H 0 1 N N N N N N -9.558  3.653 -13.467 -0.261 1.666  -0.347 H1  A1B8J 23 
A1B8J H11 H2  H 0 1 N N N N N N -8.461  4.574 -19.964 6.369  0.693  -0.208 H11 A1B8J 24 
A1B8J H3  H3  H 0 1 N N N N N N -8.751  6.237 -8.833  -4.714 2.483  1.099  H3  A1B8J 25 
A1B8J H4  H4  H 0 1 N N N N N N -9.436  2.070 -11.460 -2.136 -1.282 -0.764 H4  A1B8J 26 
A1B8J H5  H5  H 0 1 N N N N N N -10.781 1.631 -8.523  -4.793 -2.108 -1.516 H5  A1B8J 27 
A1B8J H6  H6  H 0 1 N N N N N N -9.164  0.924 -8.861  -4.998 -2.442 0.229  H6  A1B8J 28 
A1B8J H13 H7  H 0 1 N N N N N N -4.935  5.775 -17.996 4.840  -3.097 0.547  H13 A1B8J 29 
A1B8J H14 H8  H 0 1 N N N N N N -6.097  5.543 -15.259 1.954  -2.215 0.420  H14 A1B8J 30 
A1B8J H2  H9  H 0 1 N N N N N N -8.617  6.286 -11.300 -2.274 2.678  0.844  H2  A1B8J 31 
A1B8J H7  H10 H 0 1 N N N N N N -9.730  1.990 -6.540  -6.606 -0.745 -1.517 H7  A1B8J 32 
A1B8J H8  H12 H 0 1 N N N N N N -10.344 4.144 -6.959  -6.544 -0.184 1.346  H8  A1B8J 33 
A1B8J H9  H13 H 0 1 N N N N N N -8.575  4.325 -6.701  -6.874 0.931  -0.013 H9  A1B8J 34 
A1B8J H10 H14 H 0 1 N N N N N N -10.164 4.179 -15.293 1.540  1.981  -0.371 H10 A1B8J 35 
A1B8J H12 H15 H 0 1 N N N N N N -6.039  5.352 -20.338 7.032  -1.724 0.241  H12 A1B8J 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 
A1B8J O1  C1  DOUB N N 1  
A1B8J C1  N1  SING N N 2  
A1B8J N1  C2  SING N N 3  
A1B8J C2  C3  DOUB Y N 4  
A1B8J C3  C4  SING Y N 5  
A1B8J C4  C5  DOUB Y N 6  
A1B8J C5  C6  SING Y N 7  
A1B8J C6  C7  DOUB Y N 8  
A1B8J C6  C8  SING N N 9  
A1B8J C8  N2  SING N N 10 
A1B8J N2  C9  SING N N 11 
A1B8J C1  C10 SING N N 12 
A1B8J C10 C11 DOUB Y N 13 
A1B8J C11 C12 SING Y N 14 
A1B8J C12 F1  SING N N 15 
A1B8J C12 C13 DOUB Y N 16 
A1B8J C13 N3  SING Y N 17 
A1B8J N3  C14 SING Y N 18 
A1B8J C14 C15 DOUB Y N 19 
A1B8J C15 C16 SING Y N 20 
A1B8J C16 C17 DOUB Y N 21 
A1B8J C2  C7  SING Y N 22 
A1B8J C10 C17 SING Y N 23 
A1B8J C5  C9  SING N N 24 
A1B8J C13 C16 SING Y N 25 
A1B8J N1  H1  SING N N 26 
A1B8J N3  H11 SING N N 27 
A1B8J C4  H3  SING N N 28 
A1B8J C7  H4  SING N N 29 
A1B8J C8  H5  SING N N 30 
A1B8J C8  H6  SING N N 31 
A1B8J C15 H13 SING N N 32 
A1B8J C17 H14 SING N N 33 
A1B8J C3  H2  SING N N 34 
A1B8J N2  H7  SING N N 35 
A1B8J C9  H8  SING N N 36 
A1B8J C9  H9  SING N N 37 
A1B8J C11 H10 SING N N 38 
A1B8J C14 H12 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 
A1B8J SMILES           ACDLabs              14.52   "Fc1cc(cc2cc[NH]c21)C(=O)Nc1ccc2CNCc2c1"                                                                                
A1B8J InChI            InChI                1.06    "InChI=1S/C17H14FN3O/c18-15-7-12(5-10-3-4-20-16(10)15)17(22)21-14-2-1-11-8-19-9-13(11)6-14/h1-7,19-20H,8-9H2,(H,21,22)" 
A1B8J InChIKey         InChI                1.06    CFIZJVCNXZYYGZ-UHFFFAOYSA-N                                                                                             
A1B8J SMILES_CANONICAL CACTVS               3.385   "Fc1cc(cc2cc[nH]c12)C(=O)Nc3ccc4CNCc4c3"                                                                                
A1B8J SMILES           CACTVS               3.385   "Fc1cc(cc2cc[nH]c12)C(=O)Nc3ccc4CNCc4c3"                                                                                
A1B8J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc4cc[nH]c4c(c3)F)CNC2"                                                                              
A1B8J SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc4cc[nH]c4c(c3)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 
A1B8J "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1H-indole-5-carboxamide"             
A1B8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-7-fluoranyl-1~{H}-indole-5-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 
A1B8J "Create component" 2025-04-11 RCSB 
A1B8J "Initial release"  2025-04-23 RCSB 
# 
