data_A1B81
# 
_chem_comp.id                                    A1B81 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-1,2-benzothiazole-5-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                     A1B81 
_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        7IAK 
_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 
A1B81 N1  N1  N 0 1 N N N N N N -8.693  4.240 -12.645 -0.842 -0.951 0.205  N1  A1B81 1  
A1B81 N3  N2  N 0 1 Y N N N N N -9.936  3.947 -18.931 5.992  1.245  -0.271 N3  A1B81 2  
A1B81 C4  C1  C 0 1 Y N N N N N -8.755  5.105 -9.054  -4.359 -1.680 -0.577 C4  A1B81 3  
A1B81 C5  C2  C 0 1 Y N N N N N -9.073  3.861 -8.523  -4.952 -0.467 -0.278 C5  A1B81 4  
A1B81 C6  C3  C 0 1 Y N N N N N -9.290  2.765 -9.345  -4.180 0.588  0.181  C6  A1B81 5  
A1B81 C7  C4  C 0 1 Y N N N N N -9.162  2.878 -10.720 -2.818 0.431  0.340  C7  A1B81 6  
A1B81 C8  C5  C 0 1 N N N N N N -9.612  1.568 -8.500  -5.091 1.771  0.422  C8  A1B81 7  
A1B81 C10 C6  C 0 1 Y N N N N N -7.896  4.880 -14.819 1.455  -0.127 0.023  C10 A1B81 8  
A1B81 C13 C7  C 0 1 Y N N N N N -8.001  4.601 -17.552 4.183  -0.533 0.170  C13 A1B81 9  
A1B81 C15 C8  C 0 1 Y N N N N N -9.150  4.345 -16.786 3.702  0.747  -0.174 C15 A1B81 10 
A1B81 O1  O1  O 0 1 N N N N N N -7.062  5.825 -12.820 -0.454 1.166  -0.346 O1  A1B81 11 
A1B81 C1  C9  C 0 1 N N N N N N -7.863  5.054 -13.338 -0.006 0.075  -0.052 C1  A1B81 12 
A1B81 C2  C10 C 0 1 Y N N N N N -8.865  4.138 -11.250 -2.221 -0.787 0.040  C2  A1B81 13 
A1B81 C3  C11 C 0 1 Y N N N N N -8.641  5.237 -10.426 -2.998 -1.845 -0.414 C3  A1B81 14 
A1B81 N2  N3  N 0 1 N N N N N N -9.087  1.995 -7.194  -6.461 1.213  0.487  N2  A1B81 15 
A1B81 C9  C12 C 0 1 N N N N N N -9.287  3.451 -7.096  -6.390 -0.005 -0.350 C9  A1B81 16 
A1B81 C11 C13 C 0 1 Y N N N N N -6.773  5.148 -15.591 1.965  -1.390 0.362  C11 A1B81 17 
A1B81 C12 C14 C 0 1 Y N N N N N -6.805  5.012 -16.972 3.312  -1.584 0.433  C12 A1B81 18 
A1B81 S1  S1  S 0 1 Y N N N N N -8.338  4.338 -19.212 5.944  -0.393 0.159  S1  A1B81 19 
A1B81 C14 C15 C 0 1 Y N N N N N -10.267 3.960 -17.659 4.789  1.681  -0.403 C14 A1B81 20 
A1B81 C16 C16 C 0 1 Y N N N N N -9.094  4.494 -15.406 2.308  0.932  -0.243 C16 A1B81 21 
A1B81 H1  H1  H 0 1 N N N N N N -9.260  3.629 -13.197 -0.487 -1.804 0.501  H1  A1B81 22 
A1B81 H3  H2  H 0 1 N N N N N N -8.599  5.955 -8.406  -4.963 -2.501 -0.934 H3  A1B81 23 
A1B81 H4  H3  H 0 1 N N N N N N -9.288  2.019 -11.363 -2.217 1.254  0.697  H4  A1B81 24 
A1B81 H5  H4  H 0 1 N N N N N N -10.696 1.383 -8.459  -4.837 2.256  1.364  H5  A1B81 25 
A1B81 H6  H5  H 0 1 N N N N N N -9.100  0.666 -8.866  -5.012 2.480  -0.402 H6  A1B81 26 
A1B81 H2  H6  H 0 1 N N N N N N -8.378  6.192 -10.857 -2.538 -2.796 -0.640 H2  A1B81 27 
A1B81 H7  H7  H 0 1 N N N N N N -9.581  1.531 -6.458  -6.714 0.985  1.437  H7  A1B81 28 
A1B81 H8  H9  H 0 1 N N N N N N -10.302 3.698 -6.752  -6.658 0.229  -1.380 H8  A1B81 29 
A1B81 H9  H10 H 0 1 N N N N N N -8.549  3.917 -6.426  -7.052 -0.774 0.047  H9  A1B81 30 
A1B81 H10 H11 H 0 1 N N N N N N -5.861  5.467 -15.109 1.290  -2.207 0.567  H10 A1B81 31 
A1B81 H11 H12 H 0 1 N N N N N N -5.933  5.218 -17.575 3.704  -2.556 0.694  H11 A1B81 32 
A1B81 H12 H13 H 0 1 N N N N N N -11.254 3.714 -17.295 4.594  2.707  -0.675 H12 A1B81 33 
A1B81 H13 H14 H 0 1 N N N N N N -9.969  4.312 -14.799 1.904  1.899  -0.503 H13 A1B81 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 
A1B81 O1  C1  DOUB N N 1  
A1B81 C1  N1  SING N N 2  
A1B81 N1  C2  SING N N 3  
A1B81 C2  C3  DOUB Y N 4  
A1B81 C3  C4  SING Y N 5  
A1B81 C4  C5  DOUB Y N 6  
A1B81 C5  C6  SING Y N 7  
A1B81 C6  C7  DOUB Y N 8  
A1B81 C6  C8  SING N N 9  
A1B81 C8  N2  SING N N 10 
A1B81 N2  C9  SING N N 11 
A1B81 C1  C10 SING N N 12 
A1B81 C10 C11 DOUB Y N 13 
A1B81 C11 C12 SING Y N 14 
A1B81 C12 C13 DOUB Y N 15 
A1B81 C13 S1  SING Y N 16 
A1B81 S1  N3  SING Y N 17 
A1B81 N3  C14 DOUB Y N 18 
A1B81 C14 C15 SING Y N 19 
A1B81 C15 C16 DOUB Y N 20 
A1B81 C2  C7  SING Y N 21 
A1B81 C10 C16 SING Y N 22 
A1B81 C5  C9  SING N N 23 
A1B81 C13 C15 SING Y N 24 
A1B81 N1  H1  SING N N 25 
A1B81 C4  H3  SING N N 26 
A1B81 C7  H4  SING N N 27 
A1B81 C8  H5  SING N N 28 
A1B81 C8  H6  SING N N 29 
A1B81 C3  H2  SING N N 30 
A1B81 N2  H7  SING N N 31 
A1B81 C9  H8  SING N N 32 
A1B81 C9  H9  SING N N 33 
A1B81 C11 H10 SING N N 34 
A1B81 C12 H11 SING N N 35 
A1B81 C14 H12 SING N N 36 
A1B81 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 
A1B81 SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1cc2cnsc2cc1"                                                                                  
A1B81 InChI            InChI                1.06    "InChI=1S/C16H13N3OS/c20-16(10-2-4-15-13(5-10)9-18-21-15)19-14-3-1-11-7-17-8-12(11)6-14/h1-6,9,17H,7-8H2,(H,19,20)" 
A1B81 InChIKey         InChI                1.06    DYBYRVCDONHDBA-UHFFFAOYSA-N                                                                                         
A1B81 SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3ccc4sncc4c3"                                                                                  
A1B81 SMILES           CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3ccc4sncc4c3"                                                                                  
A1B81 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C(=O)Nc3ccc4c(c3)CNC4)cns2"                                                                              
A1B81 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C(=O)Nc3ccc4c(c3)CNC4)cns2"                                                                              
# 
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 
A1B81 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-1,2-benzothiazole-5-carboxamide"       
A1B81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1,2-benzothiazole-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 
A1B81 "Create component" 2025-04-11 RCSB 
A1B81 "Initial release"  2025-04-23 RCSB 
# 
