data_A1B83
# 
_chem_comp.id                                    A1B83 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)thieno[3,2-b]pyridine-2-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                     A1B83 
_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        7IAI 
_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 
A1B83 N1  N1  N 0 1 N N N N N N -8.664  4.361 -12.723 -0.659 -0.801 0.163  N1  A1B83 1  
A1B83 N3  N2  N 0 1 Y N N N N N -9.205  4.182 -18.126 4.887  1.579  -0.359 N3  A1B83 2  
A1B83 C4  C1  C 0 1 Y N N N N N -8.836  5.417 -9.185  -4.146 -1.695 -0.583 C4  A1B83 3  
A1B83 C5  C2  C 0 1 Y N N N N N -9.099  4.193 -8.582  -4.793 -0.514 -0.273 C5  A1B83 4  
A1B83 C6  C3  C 0 1 Y N N N N N -9.273  3.045 -9.343  -4.068 0.576  0.182  C6  A1B83 5  
A1B83 C7  C4  C 0 1 Y N N N N N -9.139  3.084 -10.723 -2.698 0.483  0.326  C7  A1B83 6  
A1B83 C8  C5  C 0 1 N N N N N N -9.607  1.894 -8.441  -5.032 1.712  0.438  C8  A1B83 7  
A1B83 C10 C6  C 0 1 Y N N N N N -7.810  5.041 -14.867 1.588  0.134  -0.041 C10 A1B83 8  
A1B83 C13 C7  C 0 1 Y N N N N N -8.640  4.252 -19.359 6.109  1.133  -0.223 C13 A1B83 9  
A1B83 C15 C8  C 0 1 Y N N N N N -6.609  5.183 -18.539 5.303  -1.047 0.326  C15 A1B83 10 
A1B83 O1  O1  O 0 1 N N N N N N -6.893  5.801 -12.860 -0.381 1.335  -0.384 O1  A1B83 11 
A1B83 C1  C9  C 0 1 N N N N N N -7.759  5.120 -13.394 0.123  0.265  -0.099 C1  A1B83 12 
A1B83 C2  C10 C 0 1 Y N N N N N -8.866  4.316 -11.326 -2.046 -0.703 0.014  C2  A1B83 13 
A1B83 C3  C11 C 0 1 Y N N N N N -8.683  5.465 -10.559 -2.776 -1.795 -0.437 C3  A1B83 14 
A1B83 N2  N3  N 0 1 N N N N N N -9.165  2.411 -7.138  -6.372 1.090  0.516  N2  A1B83 15 
A1B83 C9  C12 C 0 1 N N N N N N -9.339  3.872 -7.136  -6.252 -0.121 -0.328 C9  A1B83 16 
A1B83 C11 C13 C 0 1 Y N N N N N -8.829  4.609 -15.667 2.450  1.127  -0.284 C11 A1B83 17 
A1B83 C12 C14 C 0 1 Y N N N N N -8.442  4.613 -17.076 3.809  0.790  -0.174 C12 A1B83 18 
A1B83 C14 C15 C 0 1 Y N N N N N -7.368  4.733 -19.592 6.364  -0.189 0.122  C14 A1B83 19 
A1B83 C16 C16 C 0 1 Y N N N N N -7.164  5.122 -17.265 4.002  -0.552 0.176  C16 A1B83 20 
A1B83 S1  S1  S 0 1 Y N N N N N -6.398  5.541 -15.768 2.443  -1.347 0.355  S1  A1B83 21 
A1B83 H1  H1  H 0 1 N N N N N N -9.250  3.771 -13.278 -0.260 -1.636 0.451  H1  A1B83 22 
A1B83 H3  H2  H 0 1 N N N N N N -8.752  6.315 -8.591  -4.714 -2.543 -0.937 H3  A1B83 23 
A1B83 H4  H3  H 0 1 N N N N N N -9.243  2.187 -11.316 -2.133 1.333  0.680  H4  A1B83 24 
A1B83 H5  H4  H 0 1 N N N N N N -10.686 1.680 -8.444  -4.791 2.206  1.379  H5  A1B83 25 
A1B83 H6  H5  H 0 1 N N N N N N -9.052  0.987 -8.723  -4.996 2.428  -0.383 H6  A1B83 26 
A1B83 H11 H6  H 0 1 N N N N N N -9.219  3.912 -20.205 6.938  1.806  -0.383 H11 A1B83 27 
A1B83 H13 H7  H 0 1 N N N N N N -5.614  5.572 -18.695 5.473  -2.079 0.594  H13 A1B83 28 
A1B83 H2  H8  H 0 1 N N N N N N -8.421  6.396 -11.039 -2.274 -2.722 -0.671 H2  A1B83 29 
A1B83 H7  H9  H 0 1 N N N N N N -9.715  2.004 -6.409  -6.603 0.846  1.467  H7  A1B83 30 
A1B83 H8  H11 H 0 1 N N N N N N -10.354 4.157 -6.822  -6.543 0.104  -1.354 H8  A1B83 31 
A1B83 H9  H12 H 0 1 N N N N N N -8.602  4.365 -6.485  -6.873 -0.922 0.073  H9  A1B83 32 
A1B83 H10 H13 H 0 1 N N N N N N -9.799  4.303 -15.304 2.123  2.122  -0.546 H10 A1B83 33 
A1B83 H12 H14 H 0 1 N N N N N N -6.971  4.756 -20.596 7.379  -0.540 0.228  H12 A1B83 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 
A1B83 O1  C1  DOUB N N 1  
A1B83 C1  N1  SING N N 2  
A1B83 N1  C2  SING N N 3  
A1B83 C2  C3  DOUB Y N 4  
A1B83 C3  C4  SING Y N 5  
A1B83 C4  C5  DOUB Y N 6  
A1B83 C5  C6  SING Y N 7  
A1B83 C6  C7  DOUB Y N 8  
A1B83 C6  C8  SING N N 9  
A1B83 C8  N2  SING N N 10 
A1B83 N2  C9  SING N N 11 
A1B83 C1  C10 SING N N 12 
A1B83 C10 C11 DOUB Y N 13 
A1B83 C11 C12 SING Y N 14 
A1B83 C12 N3  DOUB Y N 15 
A1B83 N3  C13 SING Y N 16 
A1B83 C13 C14 DOUB Y N 17 
A1B83 C14 C15 SING Y N 18 
A1B83 C15 C16 DOUB Y N 19 
A1B83 C16 S1  SING Y N 20 
A1B83 C2  C7  SING Y N 21 
A1B83 C10 S1  SING Y N 22 
A1B83 C5  C9  SING N N 23 
A1B83 C12 C16 SING Y N 24 
A1B83 N1  H1  SING N N 25 
A1B83 C4  H3  SING N N 26 
A1B83 C7  H4  SING N N 27 
A1B83 C8  H5  SING N N 28 
A1B83 C8  H6  SING N N 29 
A1B83 C13 H11 SING N N 30 
A1B83 C15 H13 SING N N 31 
A1B83 C3  H2  SING N N 32 
A1B83 N2  H7  SING N N 33 
A1B83 C9  H8  SING N N 34 
A1B83 C9  H9  SING N N 35 
A1B83 C11 H10 SING N N 36 
A1B83 C14 H12 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 
A1B83 SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1cc2ncccc2s1"                                                                                
A1B83 InChI            InChI                1.06    "InChI=1S/C16H13N3OS/c20-16(15-7-13-14(21-15)2-1-5-18-13)19-12-4-3-10-8-17-9-11(10)6-12/h1-7,17H,8-9H2,(H,19,20)" 
A1B83 InChIKey         InChI                1.06    YHOOYPROOXBLEU-UHFFFAOYSA-N                                                                                       
A1B83 SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3sc4cccnc4c3"                                                                                
A1B83 SMILES           CACTVS               3.385   "O=C(Nc1ccc2CNCc2c1)c3sc4cccnc4c3"                                                                                
A1B83 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc(s2)C(=O)Nc3ccc4c(c3)CNC4)nc1"                                                                          
A1B83 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc(s2)C(=O)Nc3ccc4c(c3)CNC4)nc1"                                                                          
# 
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 
A1B83 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)thieno[3,2-b]pyridine-2-carboxamide"       
A1B83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)thieno[3,2-b]pyridine-2-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 
A1B83 "Create component" 2025-04-11 RCSB 
A1B83 "Initial release"  2025-04-23 RCSB 
# 
