data_A1B9D
# 
_chem_comp.id                                    A1B9D 
_chem_comp.name                                  "3-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)naphthalene-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 Br N2 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                        367.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9D 
_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        7I9T 
_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 
A1B9D N1  N1  N  0 1 N N N N N N -8.711  4.240 -13.353 -1.172 0.743  -0.352 N1  A1B9D 1  
A1B9D C4  C1  C  0 1 Y N N N N N -8.628  5.296 -9.803  -4.620 1.782  -1.088 C4  A1B9D 2  
A1B9D C5  C2  C  0 1 Y N N N N N -9.046  4.130 -9.176  -5.336 0.868  -0.338 C5  A1B9D 3  
A1B9D C6  C3  C  0 1 Y N N N N N -9.401  3.013 -9.920  -4.670 -0.090 0.410  C6  A1B9D 4  
A1B9D C7  C4  C  0 1 Y N N N N N -9.299  3.022 -11.305 -3.290 -0.133 0.406  C7  A1B9D 5  
A1B9D C8  C5  C  0 1 N N N N N N -9.852  1.924 -8.989  -5.701 -0.940 1.117  C8  A1B9D 6  
A1B9D C10 C6  C  0 1 Y N N N N N -8.091  5.027 -15.569 0.938  -0.473 -0.132 C10 A1B9D 7  
A1B9D C13 C7  C  0 1 Y N N N N N -8.007  4.725 -18.349 3.743  -0.508 0.085  C13 A1B9D 8  
A1B9D C15 C8  C  0 1 Y N N N N N -5.646  5.402 -18.378 3.766  -2.955 -0.032 C15 A1B9D 9  
A1B9D C17 C9  C  0 1 Y N N N N N -4.532  5.972 -16.340 1.688  -4.131 -0.243 C17 A1B9D 10 
A1B9D O1  O1  O  0 1 N N N N N N -7.860  6.338 -13.602 -1.167 -1.475 -0.241 O1  A1B9D 11 
A1B9D C1  C10 C  0 1 N N N N N N -8.218  5.273 -14.089 -0.532 -0.438 -0.245 C1  A1B9D 12 
A1B9D C2  C11 C  0 1 Y N N N N N -8.851  4.191 -11.936 -2.569 0.785  -0.347 C2  A1B9D 13 
A1B9D C3  C12 C  0 1 Y N N N N N -8.510  5.311 -11.181 -3.240 1.740  -1.100 C3  A1B9D 14 
A1B9D N2  N2  N  0 1 N N N N N N -9.314  2.389 -7.701  -6.958 -0.159 1.077  N2  A1B9D 15 
A1B9D C9  C13 C  0 1 N N N N N N -9.293  3.859 -7.719  -6.822 0.672  -0.140 C9  A1B9D 16 
A1B9D C11 C14 C  0 1 Y N N N N N -9.200  4.619 -16.277 1.668  0.702  -0.015 C11 A1B9D 17 
A1B9D C12 C15 C  0 1 Y N N N N N -9.149  4.478 -17.649 3.052  0.666  0.091  C12 A1B9D 18 
A1B9D BR1 BR1 BR 0 0 N N N N N N -10.702 3.913 -18.594 4.005  2.292  0.247  BR1 A1B9D 19 
A1B9D C14 C16 C  0 1 Y N N N N N -6.848  5.156 -17.669 3.068  -1.735 -0.025 C14 A1B9D 20 
A1B9D C16 C17 C  0 1 Y N N N N N -4.523  5.810 -17.732 3.077  -4.124 -0.139 C16 A1B9D 21 
A1B9D C18 C18 C  0 1 Y N N N N N -5.669  5.722 -15.625 0.980  -2.967 -0.245 C18 A1B9D 22 
A1B9D C19 C19 C  0 1 Y N N N N N -6.873  5.318 -16.258 1.656  -1.746 -0.136 C19 A1B9D 23 
A1B9D H1  H1  H  0 1 N N N N N N -9.006  3.430 -13.860 -0.662 1.565  -0.429 H1  A1B9D 24 
A1B9D H2  H2  H  0 1 N N N N N N -8.398  6.178 -9.224  -5.142 2.527  -1.670 H2  A1B9D 25 
A1B9D H3  H3  H  0 1 N N N N N N -9.559  2.148 -11.883 -2.771 -0.879 0.989  H3  A1B9D 26 
A1B9D H4  H4  H  0 1 N N N N N N -10.949 1.849 -8.961  -5.830 -1.888 0.595  H4  A1B9D 27 
A1B9D H5  H5  H  0 1 N N N N N N -9.425  0.951 -9.274  -5.400 -1.115 2.150  H5  A1B9D 28 
A1B9D H6  H6  H  0 1 N N N N N N -7.989  4.591 -19.421 4.819  -0.495 0.169  H6  A1B9D 29 
A1B9D H7  H7  H  0 1 N N N N N N -5.622  5.263 -19.449 4.843  -2.964 0.048  H7  A1B9D 30 
A1B9D H8  H8  H  0 1 N N N N N N -3.637  6.296 -15.830 1.165  -5.073 -0.328 H8  A1B9D 31 
A1B9D H9  H9  H  0 1 N N N N N N -8.150  6.200 -11.677 -2.683 2.453  -1.690 H9  A1B9D 32 
A1B9D H10 H10 H  0 1 N N N N N N -9.896  2.067 -6.954  -7.760 -0.768 1.012  H10 A1B9D 33 
A1B9D H12 H12 H  0 1 N N N N N N -8.482  4.258 -7.092  -7.313 1.635  0.004  H12 A1B9D 34 
A1B9D H13 H13 H  0 1 N N N N N N -10.254 4.280 -7.388  -7.251 0.155  -0.999 H13 A1B9D 35 
A1B9D H14 H14 H  0 1 N N N N N N -10.120 4.407 -15.752 1.155  1.653  -0.007 H14 A1B9D 36 
A1B9D H15 H15 H  0 1 N N N N N N -3.621  6.010 -18.292 3.616  -5.060 -0.144 H15 A1B9D 37 
A1B9D H16 H16 H  0 1 N N N N N N -5.651  5.835 -14.551 -0.097 -2.986 -0.330 H16 A1B9D 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 
A1B9D BR1 C12 SING N N 1  
A1B9D C15 C16 DOUB Y N 2  
A1B9D C15 C14 SING Y N 3  
A1B9D C13 C14 DOUB Y N 4  
A1B9D C13 C12 SING Y N 5  
A1B9D C16 C17 SING Y N 6  
A1B9D C14 C19 SING Y N 7  
A1B9D C12 C11 DOUB Y N 8  
A1B9D C17 C18 DOUB Y N 9  
A1B9D C11 C10 SING Y N 10 
A1B9D C19 C18 SING Y N 11 
A1B9D C19 C10 DOUB Y N 12 
A1B9D C10 C1  SING N N 13 
A1B9D C1  O1  DOUB N N 14 
A1B9D C1  N1  SING N N 15 
A1B9D N1  C2  SING N N 16 
A1B9D C2  C7  DOUB Y N 17 
A1B9D C2  C3  SING Y N 18 
A1B9D C7  C6  SING Y N 19 
A1B9D C3  C4  DOUB Y N 20 
A1B9D C6  C5  DOUB Y N 21 
A1B9D C6  C8  SING N N 22 
A1B9D C4  C5  SING Y N 23 
A1B9D C5  C9  SING N N 24 
A1B9D C8  N2  SING N N 25 
A1B9D C9  N2  SING N N 26 
A1B9D N1  H1  SING N N 27 
A1B9D C4  H2  SING N N 28 
A1B9D C7  H3  SING N N 29 
A1B9D C8  H4  SING N N 30 
A1B9D C8  H5  SING N N 31 
A1B9D C13 H6  SING N N 32 
A1B9D C15 H7  SING N N 33 
A1B9D C17 H8  SING N N 34 
A1B9D C3  H9  SING N N 35 
A1B9D N2  H10 SING N N 36 
A1B9D C9  H12 SING N N 37 
A1B9D C9  H13 SING N N 38 
A1B9D C11 H14 SING N N 39 
A1B9D C16 H15 SING N N 40 
A1B9D C18 H16 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 
A1B9D SMILES           ACDLabs              14.52   "Brc1cc2ccccc2c(c1)C(=O)Nc1ccc2CNCc2c1"                                                                                    
A1B9D InChI            InChI                1.06    "InChI=1S/C19H15BrN2O/c20-15-7-12-3-1-2-4-17(12)18(9-15)19(23)22-16-6-5-13-10-21-11-14(13)8-16/h1-9,21H,10-11H2,(H,22,23)" 
A1B9D InChIKey         InChI                1.06    XJBLHUNGQLAOGU-UHFFFAOYSA-N                                                                                                
A1B9D SMILES_CANONICAL CACTVS               3.385   "Brc1cc2ccccc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                    
A1B9D SMILES           CACTVS               3.385   "Brc1cc2ccccc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                    
A1B9D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cc(cc2C(=O)Nc3ccc4c(c3)CNC4)Br"                                                                                
A1B9D SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cc(cc2C(=O)Nc3ccc4c(c3)CNC4)Br"                                                                                
# 
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 
A1B9D "SYSTEMATIC NAME" ACDLabs              14.52   "3-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)naphthalene-1-carboxamide"          
A1B9D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-bromanyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)naphthalene-1-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 
A1B9D "Create component" 2025-04-11 RCSB 
A1B9D "Initial release"  2025-04-23 RCSB 
# 
