data_A1B8N
# 
_chem_comp.id                                    A1B8N 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-1,3-benzothiazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N3 O S" 
_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                        295.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8N 
_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        7IA0 
_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 
A1B8N N1  N1  N 0 1 N N N N N N -8.695  4.325 -12.887 -0.830 -1.033 0.204  N1  A1B8N 1  
A1B8N N3  N2  N 0 1 Y N N N N N -8.121  4.688 -19.280 5.581  -0.830 0.245  N3  A1B8N 2  
A1B8N C4  C1  C 0 1 Y N N N N N -8.513  5.368 -9.339  -4.364 -1.617 -0.623 C4  A1B8N 3  
A1B8N C5  C2  C 0 1 Y N N N N N -8.872  4.180 -8.716  -4.915 -0.391 -0.303 C5  A1B8N 4  
A1B8N C6  C3  C 0 1 Y N N N N N -9.143  3.039 -9.457  -4.110 0.626  0.185  C6  A1B8N 5  
A1B8N C7  C4  C 0 1 Y N N N N N -9.107  3.070 -10.846 -2.756 0.415  0.353  C7  A1B8N 6  
A1B8N C8  C5  C 0 1 N N N N N N -9.450  1.902 -8.526  -4.980 1.835  0.444  C8  A1B8N 7  
A1B8N C10 C6  C 0 1 Y N N N N N -7.949  4.960 -15.107 1.496  -0.289 0.059  C10 A1B8N 8  
A1B8N C13 C7  C 0 1 Y N N N N N -7.987  4.841 -17.891 4.238  -0.787 0.216  C13 A1B8N 9  
A1B8N C15 C8  C 0 1 Y N N N N N -9.079  4.388 -17.140 3.765  0.496  -0.096 C15 A1B8N 10 
A1B8N O1  O1  O 0 1 N N N N N N -7.125  5.943 -13.123 -0.362 1.080  -0.294 O1  A1B8N 11 
A1B8N C1  C9  C 0 1 N N N N N N -7.902  5.138 -13.622 0.045  -0.033 -0.023 C1  A1B8N 12 
A1B8N C2  C10 C 0 1 Y N N N N N -8.785  4.280 -11.473 -2.200 -0.817 0.031  C2  A1B8N 13 
A1B8N C3  C11 C 0 1 Y N N N N N -8.465  5.409 -10.722 -3.010 -1.835 -0.454 C3  A1B8N 14 
A1B8N N2  N3  N 0 1 N N N N N N -9.757  2.613 -7.277  -6.370 1.327  0.485  N2  A1B8N 15 
A1B8N C9  C12 C 0 1 N N N N N N -8.978  3.860 -7.253  -6.334 0.124  -0.377 C9  A1B8N 16 
A1B8N C11 C13 C 0 1 Y N N N N N -6.883  5.436 -15.855 1.968  -1.571 0.372  C11 A1B8N 17 
A1B8N C12 C14 C 0 1 Y N N N N N -6.883  5.383 -17.238 3.301  -1.817 0.449  C12 A1B8N 18 
A1B8N C14 C15 C 0 1 Y N N N N N -9.281  4.167 -19.559 6.221  0.251  -0.003 C14 A1B8N 19 
A1B8N S1  S1  S 0 1 Y N N N N N -10.327 3.804 -18.218 5.159  1.547  -0.327 S1  A1B8N 20 
A1B8N C16 C16 C 0 1 Y N N N N N -9.086  4.469 -15.752 2.401  0.743  -0.175 C16 A1B8N 21 
A1B8N H1  H1  H 0 1 N N N N N N -9.278  3.690 -13.394 -0.508 -1.905 0.482  H1  A1B8N 22 
A1B8N H3  H2  H 0 1 N N N N N N -8.275  6.245 -8.755  -4.994 -2.408 -1.003 H3  A1B8N 23 
A1B8N H4  H3  H 0 1 N N N N N N -9.322  2.185 -11.426 -2.129 1.208  0.733  H4  A1B8N 24 
A1B8N H5  H4  H 0 1 N N N N N N -10.313 1.318 -8.877  -4.717 2.291  1.398  H5  A1B8N 25 
A1B8N H6  H5  H 0 1 N N N N N N -8.582  1.237 -8.406  -4.867 2.559  -0.363 H6  A1B8N 26 
A1B8N H2  H6  H 0 1 N N N N N N -8.178  6.322 -11.222 -2.583 -2.796 -0.698 H2  A1B8N 27 
A1B8N H7  H7  H 0 1 N N N N N N -10.734 2.824 -7.239  -6.639 1.088  1.428  H7  A1B8N 28 
A1B8N H8  H9  H 0 1 N N N N N N -9.508  4.654 -6.706  -6.585 0.391  -1.404 H8  A1B8N 29 
A1B8N H9  H10 H 0 1 N N N N N N -7.986  3.705 -6.803  -7.028 -0.628 -0.003 H9  A1B8N 30 
A1B8N H10 H11 H 0 1 N N N N N N -6.030  5.859 -15.345 1.264  -2.370 0.553  H10 A1B8N 31 
A1B8N H11 H12 H 0 1 N N N N N N -6.041  5.756 -17.802 3.648  -2.811 0.691  H11 A1B8N 32 
A1B8N H12 H13 H 0 1 N N N N N N -9.580  3.969 -20.578 7.298  0.332  -0.006 H12 A1B8N 33 
A1B8N H13 H14 H 0 1 N N N N N N -9.952  4.159 -15.185 2.043  1.733  -0.416 H13 A1B8N 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 
A1B8N O1  C1  DOUB N N 1  
A1B8N C1  N1  SING N N 2  
A1B8N N1  C2  SING N N 3  
A1B8N C2  C3  DOUB Y N 4  
A1B8N C3  C4  SING Y N 5  
A1B8N C4  C5  DOUB Y N 6  
A1B8N C5  C6  SING Y N 7  
A1B8N C6  C7  DOUB Y N 8  
A1B8N C6  C8  SING N N 9  
A1B8N C8  N2  SING N N 10 
A1B8N N2  C9  SING N N 11 
A1B8N C1  C10 SING N N 12 
A1B8N C10 C11 DOUB Y N 13 
A1B8N C11 C12 SING Y N 14 
A1B8N C12 C13 DOUB Y N 15 
A1B8N C13 N3  SING Y N 16 
A1B8N N3  C14 DOUB Y N 17 
A1B8N C14 S1  SING Y N 18 
A1B8N S1  C15 SING Y N 19 
A1B8N C15 C16 DOUB Y N 20 
A1B8N C2  C7  SING Y N 21 
A1B8N C10 C16 SING Y N 22 
A1B8N C5  C9  SING N N 23 
A1B8N C13 C15 SING Y N 24 
A1B8N N1  H1  SING N N 25 
A1B8N C4  H3  SING N N 26 
A1B8N C7  H4  SING N N 27 
A1B8N C8  H5  SING N N 28 
A1B8N C8  H6  SING N N 29 
A1B8N C3  H2  SING N N 30 
A1B8N N2  H7  SING N N 31 
A1B8N C9  H8  SING N N 32 
A1B8N C9  H9  SING N N 33 
A1B8N C11 H10 SING N N 34 
A1B8N C12 H11 SING N N 35 
A1B8N C14 H12 SING N N 36 
A1B8N C16 H13 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 
A1B8N SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1ccc2ncsc2c1"                                                                                  
A1B8N InChI            InChI                1.06    "InChI=1S/C16H13N3OS/c20-16(10-2-4-14-15(6-10)21-9-18-14)19-13-3-1-11-7-17-8-12(11)5-13/h1-6,9,17H,7-8H2,(H,19,20)" 
A1B8N InChIKey         InChI                1.06    WOBUXKXPKQOMFV-UHFFFAOYSA-N                                                                                         
A1B8N SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3ccc4ncsc4c3"                                                                                  
A1B8N SMILES           CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3ccc4ncsc4c3"                                                                                  
A1B8N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C(=O)Nc3ccc4c(c3)CNC4)scn2"                                                                              
A1B8N SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C(=O)Nc3ccc4c(c3)CNC4)scn2"                                                                              
# 
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 
A1B8N "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-1,3-benzothiazole-6-carboxamide"       
A1B8N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1,3-benzothiazole-6-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 
A1B8N "Create component" 2025-04-11 RCSB 
A1B8N "Initial release"  2025-04-23 RCSB 
# 
