data_A1B9C
# 
_chem_comp.id                                    A1B9C 
_chem_comp.name                                  "6-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-indole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 Br 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                        356.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9C 
_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        7I9S 
_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 
A1B9C N1  N1  N  0 1 N N N N N N -8.843  4.299 -13.109 -1.137 0.230  0.046  N1  A1B9C 1  
A1B9C N3  N2  N  0 1 Y N N N N N -5.577  5.446 -17.945 3.841  -3.031 -0.242 N3  A1B9C 2  
A1B9C C4  C1  C  0 1 Y N N N N N -8.882  5.460 -9.574  -4.438 -1.086 0.988  C4  A1B9C 3  
A1B9C C5  C2  C  0 1 Y N N N N N -9.071  4.248 -8.915  -5.270 -0.141 0.417  C5  A1B9C 4  
A1B9C C6  C3  C  0 1 Y N N N N N -9.246  3.073 -9.634  -4.732 0.929  -0.278 C6  A1B9C 5  
A1B9C C7  C4  C  0 1 Y N N N N N -9.142  3.066 -11.021 -3.362 1.054  -0.402 C7  A1B9C 6  
A1B9C C8  C5  C  0 1 N N N N N N -9.519  1.941 -8.684  -5.870 1.786  -0.784 C8  A1B9C 7  
A1B9C C10 C6  C  0 1 Y N N N N N -7.992  4.946 -15.324 1.101  -0.746 -0.052 C10 A1B9C 8  
A1B9C C13 C7  C  0 1 Y N N N N N -8.016  4.890 -18.170 3.883  -0.495 -0.075 C13 A1B9C 9  
A1B9C C15 C8  C  0 1 Y N N N N N -4.738  5.598 -16.871 2.832  -3.950 -0.288 C15 A1B9C 10 
A1B9C C17 C9  C  0 1 Y N N N N N -6.803  5.205 -16.073 1.914  -1.894 -0.139 C17 A1B9C 11 
A1B9C O1  O1  O  0 1 N N N N N N -7.075  5.694 -13.282 -0.883 -1.972 -0.103 O1  A1B9C 12 
A1B9C C1  C10 C  0 1 N N N N N N -7.950  5.024 -13.824 -0.366 -0.872 -0.038 C1  A1B9C 13 
A1B9C C2  C11 C  0 1 Y N N N N N -8.949  4.284 -11.687 -2.524 0.106  0.170  C2  A1B9C 14 
A1B9C C3  C12 C  0 1 Y N N N N N -8.809  5.467 -10.960 -3.068 -0.963 0.872  C3  A1B9C 15 
A1B9C N2  N3  N  0 1 N N N N N N -9.084  2.509 -7.395  -7.077 0.932  -0.712 N2  A1B9C 16 
A1B9C C9  C13 C  0 1 N N N N N N -9.254  3.974 -7.450  -6.777 -0.015 0.386  C9  A1B9C 17 
A1B9C C11 C14 C  0 1 Y N N N N N -9.139  4.617 -16.038 1.700  0.510  0.024  C11 A1B9C 18 
A1B9C C12 C15 C  0 1 Y N N N N N -9.134  4.605 -17.423 3.079  0.625  0.011  C12 A1B9C 19 
A1B9C BR1 BR1 BR 0 0 N N N N N N -10.760 4.275 -18.355 3.874  2.338  0.114  BR1 A1B9C 20 
A1B9C C14 C16 C  0 1 Y N N N N N -6.845  5.193 -17.483 3.314  -1.761 -0.151 C14 A1B9C 21 
A1B9C C16 C17 C  0 1 Y N N N N N -5.445  5.484 -15.710 1.642  -3.326 -0.230 C16 A1B9C 22 
A1B9C H1  H1  H  0 1 N N N N N N -9.482  3.726 -13.622 -0.729 1.110  0.024  H1  A1B9C 23 
A1B9C H2  H2  H  0 1 N N N N N N -5.309  5.509 -18.906 4.788  -3.242 -0.266 H2  A1B9C 24 
A1B9C H3  H3  H  0 1 N N N N N N -8.794  6.380 -9.015  -4.860 -1.919 1.529  H3  A1B9C 25 
A1B9C H4  H4  H  0 1 N N N N N N -9.209  2.141 -11.574 -2.943 1.889  -0.945 H4  A1B9C 26 
A1B9C H5  H5  H  0 1 N N N N N N -10.588 1.683 -8.666  -5.991 2.664  -0.149 H5  A1B9C 27 
A1B9C H6  H6  H  0 1 N N N N N N -8.931  1.049 -8.946  -5.684 2.089  -1.814 H6  A1B9C 28 
A1B9C H7  H7  H  0 1 N N N N N N -8.046  4.879 -19.250 4.957  -0.387 -0.083 H7  A1B9C 29 
A1B9C H8  H8  H  0 1 N N N N N N -3.675  5.781 -16.935 2.969  -5.019 -0.361 H8  A1B9C 30 
A1B9C H9  H9  H  0 1 N N N N N N -8.642  6.398 -11.481 -2.419 -1.699 1.323  H9  A1B9C 31 
A1B9C H10 H10 H  0 1 N N N N N N -9.641  2.132 -6.655  -7.897 1.481  -0.502 H10 A1B9C 32 
A1B9C H12 H12 H  0 1 N N N N N N -8.491  4.489 -6.848  -7.231 -0.984 0.182  H12 A1B9C 33 
A1B9C H13 H13 H  0 1 N N N N N N -10.255 4.274 -7.108  -7.141 0.381  1.334  H13 A1B9C 34 
A1B9C H14 H14 H  0 1 N N N N N N -10.045 4.368 -15.506 1.087  1.396  0.092  H14 A1B9C 35 
A1B9C H15 H15 H  0 1 N N N N N N -5.055  5.585 -14.708 0.669  -3.795 -0.247 H15 A1B9C 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 
A1B9C BR1 C12 SING N N 1  
A1B9C C13 C14 DOUB Y N 2  
A1B9C C13 C12 SING Y N 3  
A1B9C N3  C14 SING Y N 4  
A1B9C N3  C15 SING Y N 5  
A1B9C C14 C17 SING Y N 6  
A1B9C C12 C11 DOUB Y N 7  
A1B9C C15 C16 DOUB Y N 8  
A1B9C C17 C16 SING Y N 9  
A1B9C C17 C10 DOUB Y N 10 
A1B9C C11 C10 SING Y N 11 
A1B9C C10 C1  SING N N 12 
A1B9C C1  O1  DOUB N N 13 
A1B9C C1  N1  SING N N 14 
A1B9C N1  C2  SING N N 15 
A1B9C C2  C7  DOUB Y N 16 
A1B9C C2  C3  SING Y N 17 
A1B9C C7  C6  SING Y N 18 
A1B9C C3  C4  DOUB Y N 19 
A1B9C C6  C5  DOUB Y N 20 
A1B9C C6  C8  SING N N 21 
A1B9C C4  C5  SING Y N 22 
A1B9C C5  C9  SING N N 23 
A1B9C C8  N2  SING N N 24 
A1B9C C9  N2  SING N N 25 
A1B9C N1  H1  SING N N 26 
A1B9C N3  H2  SING N N 27 
A1B9C C4  H3  SING N N 28 
A1B9C C7  H4  SING N N 29 
A1B9C C8  H5  SING N N 30 
A1B9C C8  H6  SING N N 31 
A1B9C C13 H7  SING N N 32 
A1B9C C15 H8  SING N N 33 
A1B9C C3  H9  SING N N 34 
A1B9C N2  H10 SING N N 35 
A1B9C C9  H12 SING N N 36 
A1B9C C9  H13 SING N N 37 
A1B9C C11 H14 SING N N 38 
A1B9C C16 H15 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 
A1B9C SMILES           ACDLabs              14.52   "Brc1cc(c2cc[NH]c2c1)C(=O)Nc1ccc2CNCc2c1"                                                                                
A1B9C InChI            InChI                1.06    "InChI=1S/C17H14BrN3O/c18-12-6-15(14-3-4-20-16(14)7-12)17(22)21-13-2-1-10-8-19-9-11(10)5-13/h1-7,19-20H,8-9H2,(H,21,22)" 
A1B9C InChIKey         InChI                1.06    BXMKAELKOMHUTP-UHFFFAOYSA-N                                                                                              
A1B9C SMILES_CANONICAL CACTVS               3.385   "Brc1cc2[nH]ccc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                
A1B9C SMILES           CACTVS               3.385   "Brc1cc2[nH]ccc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                
A1B9C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3cc[nH]4)Br)CNC2"                                                                              
A1B9C SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3cc[nH]4)Br)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 
A1B9C "SYSTEMATIC NAME" ACDLabs              14.52   "6-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-indole-4-carboxamide"             
A1B9C "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-bromanyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-indole-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 
A1B9C "Create component" 2025-04-11 RCSB 
A1B9C "Initial release"  2025-04-23 RCSB 
# 
