data_A1BHR
# 
_chem_comp.id                                    A1BHR 
_chem_comp.name                                  "2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-20 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        511.638 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHR 
_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        9EF8 
_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 
A1BHR C02  C1  C 0 1 N N N N N N -23.099 3.795  11.904 -2.922 0.788  -0.391 C02  A1BHR 1  
A1BHR C03  C2  C 0 1 Y N N N N N -23.145 2.934  13.170 -2.067 1.976  -0.603 C03  A1BHR 2  
A1BHR C04  C3  C 0 1 Y N N N N N -22.263 3.034  14.300 -0.693 1.822  -0.866 C04  A1BHR 3  
A1BHR C05  C4  C 0 1 Y N N N N N -22.386 2.237  15.372 0.095  2.954  -1.063 C05  A1BHR 4  
A1BHR C06  C5  C 0 1 N N N N N N -21.304 2.576  16.412 1.497  2.460  -1.319 C06  A1BHR 5  
A1BHR C08  C6  C 0 1 N N N N N N -21.065 3.997  14.526 0.168  0.630  -0.989 C08  A1BHR 6  
A1BHR C10  C7  C 0 1 Y N N N N N -19.360 4.350  16.418 2.517  0.122  -1.429 C10  A1BHR 7  
A1BHR C11  C8  C 0 1 Y N N N N N -18.219 3.580  16.746 3.273  -0.264 -0.336 C11  A1BHR 8  
A1BHR C12  C9  C 0 1 Y N N N N N -17.112 4.305  17.271 4.360  -1.142 -0.522 C12  A1BHR 9  
A1BHR C13  C10 C 0 1 Y N N N N N -17.131 5.616  17.435 4.657  -1.613 -1.826 C13  A1BHR 10 
A1BHR C14  C11 C 0 1 Y N N N N N -18.258 6.441  17.104 3.865  -1.199 -2.911 C14  A1BHR 11 
A1BHR C15  C12 C 0 1 Y N N N N N -19.373 5.771  16.582 2.818  -0.355 -2.707 C15  A1BHR 12 
A1BHR C16  C13 C 0 1 Y N N N N N -15.999 6.345  17.968 5.741  -2.489 -2.010 C16  A1BHR 13 
A1BHR C17  C14 C 0 1 Y N N N N N -14.868 5.567  18.303 6.488  -2.871 -0.938 C17  A1BHR 14 
A1BHR C18  C15 C 0 1 Y N N N N N -14.854 4.146  18.123 6.195  -2.408 0.343  C18  A1BHR 15 
A1BHR C19  C16 C 0 1 Y N N N N N -15.974 3.466  17.599 5.153  -1.559 0.559  C19  A1BHR 16 
A1BHR C21  C17 C 0 1 N N N N N N -18.197 1.720  15.142 4.081  1.007  1.495  C21  A1BHR 17 
A1BHR C22  C18 C 0 1 N N N N N N -17.171 0.632  14.764 3.521  1.992  2.490  C22  A1BHR 18 
A1BHR C23  C19 C 0 1 N N N N N N -17.462 -0.694 15.485 3.527  1.434  3.922  C23  A1BHR 19 
A1BHR C25  C20 C 0 1 N N N N N N -18.246 -0.186 17.744 1.995  -0.304 3.121  C25  A1BHR 20 
A1BHR C26  C21 C 0 1 N N N N N N -18.426 1.347  17.807 2.532  -0.827 1.773  C26  A1BHR 21 
A1BHR C27  C22 C 0 1 Y N N N N N -23.396 1.241  15.455 -0.463 4.213  -1.001 C27  A1BHR 22 
A1BHR C28  C23 C 0 1 Y N N N N N -24.272 1.124  14.373 -1.816 4.364  -0.742 C28  A1BHR 23 
A1BHR C29  C24 C 0 1 Y N N N N N -24.153 1.961  13.248 -2.617 3.254  -0.550 C29  A1BHR 24 
A1BHR C31  C25 C 0 1 Y N N N N N -22.232 5.838  10.678 -5.043 -0.175 0.042  C31  A1BHR 25 
A1BHR C33  C26 C 0 1 Y N N N N N -21.621 7.762  9.485  -5.531 -2.343 0.221  C33  A1BHR 26 
A1BHR C34  C27 C 0 1 N N N N N N -20.937 9.121  9.282  -5.192 -3.812 0.221  C34  A1BHR 27 
A1BHR C35  C28 C 0 1 Y N N N N N -22.381 7.006  8.532  -6.768 -1.889 0.431  C35  A1BHR 28 
A1BHR C37  C29 C 0 1 N N N N N N -22.662 7.447  7.090  -7.989 -2.733 0.689  C37  A1BHR 29 
A1BHR N07  N1  N 0 1 N N N N N N -20.528 3.661  15.840 1.435  0.995  -1.251 N07  A1BHR 30 
A1BHR N20  N2  N 0 1 N N N N N N -18.175 2.093  16.562 2.964  0.213  0.940  N20  A1BHR 31 
A1BHR N24  N3  N 0 1 N N N N N N -17.118 -0.615 16.914 3.114  0.014  3.978  N24  A1BHR 32 
A1BHR N30  N4  N 0 1 N N N N N N -22.281 4.997  11.848 -4.239 0.941  -0.151 N30  A1BHR 33 
A1BHR N32  N5  N 0 1 Y N N N N N -21.557 7.047  10.746 -4.628 -1.403 0.018  N32  A1BHR 34 
A1BHR O01  O1  O 0 1 N N N N N N -23.740 3.467  10.965 -2.437 -0.325 -0.439 O01  A1BHR 35 
A1BHR O09  O2  O 0 1 N N N N N N -20.652 4.855  13.802 -0.214 -0.518 -0.871 O09  A1BHR 36 
A1BHR S36  S1  S 0 1 Y N N N N N -22.895 5.632  9.192  -6.723 -0.129 0.354  S36  A1BHR 37 
A1BHR H061 H1  H 0 0 N N N N N N -20.662 1.702  16.595 1.832  2.775  -2.307 H061 A1BHR 38 
A1BHR H062 H2  H 0 0 N N N N N N -21.768 2.894  17.357 2.175  2.842  -0.555 H062 A1BHR 39 
A1BHR H141 H3  H 0 0 N N N N N N -18.247 7.511  17.248 4.086  -1.554 -3.907 H141 A1BHR 40 
A1BHR H151 H4  H 0 0 N N N N N N -20.251 6.333  16.301 2.213  -0.045 -3.546 H151 A1BHR 41 
A1BHR H161 H5  H 0 0 N N N N N N -16.018 7.417  18.101 5.980  -2.857 -2.997 H161 A1BHR 42 
A1BHR H171 H6  H 0 0 N N N N N N -13.993 6.056  18.705 7.320  -3.544 -1.083 H171 A1BHR 43 
A1BHR H181 H7  H 0 0 N N N N N N -13.971 3.585  18.393 6.803  -2.727 1.176  H181 A1BHR 44 
A1BHR H191 H8  H 0 0 N N N N N N -15.984 2.396  17.452 4.938  -1.207 1.557  H191 A1BHR 45 
A1BHR H212 H9  H 0 0 N N N N N N -19.203 1.347  14.898 4.584  1.544  0.691  H212 A1BHR 46 
A1BHR H211 H10 H 0 0 N N N N N N -17.984 2.619  14.545 4.790  0.344  1.992  H211 A1BHR 47 
A1BHR H221 H11 H 0 0 N N N N N N -17.212 0.464  13.678 4.119  2.903  2.462  H221 A1BHR 48 
A1BHR H222 H12 H 0 0 N N N N N N -16.165 0.977  15.044 2.495  2.233  2.210  H222 A1BHR 49 
A1BHR H231 H13 H 0 0 N N N N N N -18.532 -0.927 15.387 4.533  1.526  4.332  H231 A1BHR 50 
A1BHR H232 H14 H 0 0 N N N N N N -16.868 -1.493 15.018 2.843  2.024  4.533  H232 A1BHR 51 
A1BHR H251 H15 H 0 0 N N N N N N -19.166 -0.627 17.333 1.397  0.592  2.953  H251 A1BHR 52 
A1BHR H252 H16 H 0 0 N N N N N N -18.086 -0.559 18.766 1.380  -1.071 3.592  H252 A1BHR 53 
A1BHR H262 H17 H 0 0 N N N N N N -19.463 1.549  18.113 3.369  -1.499 1.962  H262 A1BHR 54 
A1BHR H261 H18 H 0 0 N N N N N N -17.736 1.733  18.572 1.741  -1.380 1.266  H261 A1BHR 55 
A1BHR H271 H19 H 0 0 N N N N N N -23.483 0.600  16.320 0.155  5.084  -1.155 H271 A1BHR 56 
A1BHR H281 H20 H 0 0 N N N N N N -25.053 0.379  14.400 -2.247 5.353  -0.695 H281 A1BHR 57 
A1BHR H291 H21 H 0 0 N N N N N N -24.850 1.853  12.430 -3.671 3.379  -0.352 H291 A1BHR 58 
A1BHR H342 H22 H 0 0 N N N N N N -20.429 9.419  10.211 -4.926 -4.124 1.231  H342 A1BHR 59 
A1BHR H341 H23 H 0 0 N N N N N N -20.199 9.042  8.470  -6.055 -4.384 -0.120 H341 A1BHR 60 
A1BHR H343 H24 H 0 0 N N N N N N -21.693 9.876  9.019  -4.351 -3.990 -0.448 H343 A1BHR 61 
A1BHR H371 H25 H 0 0 N N N N N N -23.266 6.680  6.583  -8.098 -2.895 1.761  H371 A1BHR 62 
A1BHR H372 H26 H 0 0 N N N N N N -23.211 8.400  7.099  -8.873 -2.220 0.308  H372 A1BHR 63 
A1BHR H373 H27 H 0 0 N N N N N N -21.710 7.577  6.554  -7.881 -3.693 0.185  H373 A1BHR 64 
A1BHR H242 H28 H 0 0 N N N N N N -16.820 -1.519 17.222 3.896  -0.598 3.795  H242 A1BHR 65 
A1BHR H301 H30 H 0 0 N N N N N N -21.735 5.248  12.647 -4.626 1.829  -0.113 H301 A1BHR 66 
# 
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 
A1BHR C02 O01  DOUB N N 1  
A1BHR C04 C03  DOUB Y N 2  
A1BHR C05 C04  SING Y N 3  
A1BHR N07 C06  SING N N 4  
A1BHR O09 C08  DOUB N N 5  
A1BHR C08 N07  SING N N 6  
A1BHR C10 N07  SING N N 7  
A1BHR C11 C10  DOUB Y N 8  
A1BHR C13 C12  DOUB Y N 9  
A1BHR C15 C14  DOUB Y N 10 
A1BHR C14 C13  SING Y N 11 
A1BHR C16 C13  SING Y N 12 
A1BHR C17 C16  DOUB Y N 13 
A1BHR C18 C17  SING Y N 14 
A1BHR C19 C18  DOUB Y N 15 
A1BHR C12 C11  SING Y N 16 
A1BHR N20 C11  SING N N 17 
A1BHR C21 N20  SING N N 18 
A1BHR C22 C21  SING N N 19 
A1BHR C23 C22  SING N N 20 
A1BHR N24 C23  SING N N 21 
A1BHR C25 N24  SING N N 22 
A1BHR C26 C25  SING N N 23 
A1BHR C06 C05  SING N N 24 
A1BHR C27 C05  DOUB Y N 25 
A1BHR C28 C27  SING Y N 26 
A1BHR C29 C28  DOUB Y N 27 
A1BHR C03 C02  SING N N 28 
A1BHR N30 C02  SING N N 29 
A1BHR C31 N30  SING N N 30 
A1BHR N32 C31  DOUB Y N 31 
A1BHR C33 N32  SING Y N 32 
A1BHR C34 C33  SING N N 33 
A1BHR C35 C33  DOUB Y N 34 
A1BHR S36 C35  SING Y N 35 
A1BHR C37 C35  SING N N 36 
A1BHR C03 C29  SING Y N 37 
A1BHR C04 C08  SING N N 38 
A1BHR C10 C15  SING Y N 39 
A1BHR C12 C19  SING Y N 40 
A1BHR N20 C26  SING N N 41 
A1BHR C31 S36  SING Y N 42 
A1BHR C06 H061 SING N N 43 
A1BHR C06 H062 SING N N 44 
A1BHR C14 H141 SING N N 45 
A1BHR C15 H151 SING N N 46 
A1BHR C16 H161 SING N N 47 
A1BHR C17 H171 SING N N 48 
A1BHR C18 H181 SING N N 49 
A1BHR C19 H191 SING N N 50 
A1BHR C21 H212 SING N N 51 
A1BHR C21 H211 SING N N 52 
A1BHR C22 H221 SING N N 53 
A1BHR C22 H222 SING N N 54 
A1BHR C23 H231 SING N N 55 
A1BHR C23 H232 SING N N 56 
A1BHR C25 H251 SING N N 57 
A1BHR C25 H252 SING N N 58 
A1BHR C26 H262 SING N N 59 
A1BHR C26 H261 SING N N 60 
A1BHR C27 H271 SING N N 61 
A1BHR C28 H281 SING N N 62 
A1BHR C29 H291 SING N N 63 
A1BHR C34 H342 SING N N 64 
A1BHR C34 H341 SING N N 65 
A1BHR C34 H343 SING N N 66 
A1BHR C37 H371 SING N N 67 
A1BHR C37 H372 SING N N 68 
A1BHR C37 H373 SING N N 69 
A1BHR N24 H242 SING N N 70 
A1BHR N30 H301 SING N N 71 
# 
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 
A1BHR SMILES           ACDLabs              14.52   "Cc1nc(NC(=O)c2cccc3CN(c4ccc5ccccc5c4N4CCCNCC4)C(=O)c32)sc1C"                                                                                                                              
A1BHR InChI            InChI                1.06    "InChI=1S/C29H29N5O2S/c1-18-19(2)37-29(31-18)32-27(35)23-10-5-8-21-17-34(28(36)25(21)23)24-12-11-20-7-3-4-9-22(20)26(24)33-15-6-13-30-14-16-33/h3-5,7-12,30H,6,13-17H2,1-2H3,(H,31,32,35)" 
A1BHR InChIKey         InChI                1.06    GXYJKXIGRWIEKQ-UHFFFAOYSA-N                                                                                                                                                                
A1BHR SMILES_CANONICAL CACTVS               3.385   "Cc1sc(NC(=O)c2cccc3CN(C(=O)c23)c4ccc5ccccc5c4N6CCCNCC6)nc1C"                                                                                                                              
A1BHR SMILES           CACTVS               3.385   "Cc1sc(NC(=O)c2cccc3CN(C(=O)c23)c4ccc5ccccc5c4N6CCCNCC6)nc1C"                                                                                                                              
A1BHR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc(n1)NC(=O)c2cccc3c2C(=O)N(C3)c4ccc5ccccc5c4N6CCCNCC6)C"                                                                                                                            
A1BHR SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc(n1)NC(=O)c2cccc3c2C(=O)N(C3)c4ccc5ccccc5c4N6CCCNCC6)C"                                                                                                                            
# 
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 
A1BHR "SYSTEMATIC NAME" ACDLabs              14.52   "2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide"     
A1BHR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-~{N}-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxidanylidene-1~{H}-isoindole-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 
A1BHR "Create component" 2024-11-20 RCSB 
A1BHR "Initial release"  2025-11-26 RCSB 
# 
