data_A1B6C
# 
_chem_comp.id                                    A1B6C 
_chem_comp.name                                  "(3S)-1-[6-(methylsulfanyl)-3,4-dihydro-1,5-benzoxazepine-5(2H)-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        349.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B6C 
_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        7I7K 
_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 
A1B6C N1  N1  N 0 1 N N N N N N 9.896  14.834 22.561 0.967  -0.161 -0.312 N1  A1B6C 1  
A1B6C C4  C1  C 0 1 Y N N N N N 6.535  11.361 26.069 -2.954 0.126  2.101  C4  A1B6C 2  
A1B6C C5  C2  C 0 1 Y N N N N N 7.127  12.520 25.594 -2.351 -0.631 1.108  C5  A1B6C 3  
A1B6C C6  C3  C 0 1 Y N N N N N 8.242  12.443 24.747 -1.770 -0.004 0.014  C6  A1B6C 4  
A1B6C C7  C4  C 0 1 N N N N N N 8.952  13.924 22.964 0.152  -0.744 -1.214 C7  A1B6C 5  
A1B6C C8  C5  C 0 1 N N N N N N 11.203 15.084 23.189 0.464  0.223  1.013  C8  A1B6C 6  
A1B6C C10 C6  C 0 1 N N N N N N 12.214 15.271 20.888 2.816  -0.006 1.822  C10 A1B6C 7  
A1B6C C13 C7  C 0 1 N N N N N N 9.732  15.469 21.249 2.378  0.096  -0.635 C13 A1B6C 8  
A1B6C C15 C8  C 0 1 N N N N N N 7.811  15.621 25.246 -2.328 -2.956 -1.030 C15 A1B6C 9  
A1B6C O1  O1  O 0 1 N N N N N N 10.225 16.647 18.668 5.313  0.456  1.051  O1  A1B6C 10 
A1B6C C12 C9  C 0 1 N N N N N N 10.721 15.534 18.879 4.696  -0.165 0.212  C12 A1B6C 11 
A1B6C N2  N2  N 0 1 N N N N N N 11.173 14.748 17.911 5.300  -0.527 -0.938 N2  A1B6C 12 
A1B6C C11 C10 C 0 1 N N S N N N 10.827 14.979 20.288 3.254  -0.532 0.454  C11 A1B6C 13 
A1B6C C9  C11 C 0 1 N N N N N N 12.349 14.666 22.295 1.362  -0.406 2.083  C9  A1B6C 14 
A1B6C O   O2  O 0 1 N N N N N N 8.134  13.433 22.208 0.615  -1.225 -2.230 O   A1B6C 15 
A1B6C N   N3  N 0 1 N N N N N N 8.939  13.623 24.331 -1.176 -0.793 -0.989 N   A1B6C 16 
A1B6C C1  C12 C 0 1 Y N N N N N 8.748  11.190 24.392 -1.782 1.383  -0.083 C1  A1B6C 17 
A1B6C S   S1  S 0 1 N N N N N N 10.148 11.139 23.319 -1.031 2.182  -1.463 S   A1B6C 18 
A1B6C C   C13 C 0 1 N N N N N N 10.368 9.368  23.026 -1.307 3.941  -1.115 C   A1B6C 19 
A1B6C C14 C14 C 0 1 N N N N N N 8.992  14.684 25.363 -2.045 -1.670 -1.784 C14 A1B6C 20 
A1B6C C16 C15 C 0 1 N N N N N N 6.523  14.844 25.271 -3.099 -2.717 0.261  C16 A1B6C 21 
A1B6C O2  O3  O 0 1 N N N N N N 6.630  13.694 26.135 -2.314 -1.993 1.205  O2  A1B6C 22 
A1B6C C3  C16 C 0 1 Y N N N N N 7.057  10.126 25.724 -2.973 1.506  1.999  C3  A1B6C 23 
A1B6C C2  C17 C 0 1 Y N N N N N 8.157  10.031 24.889 -2.385 2.135  0.918  C2  A1B6C 24 
A1B6C H6  H1  H 0 1 N N N N N N 5.667  11.421 26.708 -3.411 -0.360 2.949  H6  A1B6C 25 
A1B6C H7  H2  H 0 1 N N N N N N 11.294 16.159 23.404 0.485  1.308  1.112  H7  A1B6C 26 
A1B6C H8  H3  H 0 1 N N N N N N 11.260 14.516 24.129 -0.557 -0.138 1.135  H8  A1B6C 27 
A1B6C H11 H4  H 0 1 N N N N N N 12.356 16.360 20.950 3.455  -0.432 2.596  H11 A1B6C 28 
A1B6C H12 H5  H 0 1 N N N N N N 12.986 14.837 20.235 2.902  1.081  1.839  H12 A1B6C 29 
A1B6C H15 H6  H 0 1 N N N N N N 9.807  16.561 21.361 2.619  -0.349 -1.600 H15 A1B6C 30 
A1B6C H16 H7  H 0 1 N N N N N N 8.745  15.209 20.839 2.554  1.171  -0.671 H16 A1B6C 31 
A1B6C H19 H8  H 0 1 N N N N N N 7.824  16.328 26.088 -2.908 -3.620 -1.670 H19 A1B6C 32 
A1B6C H20 H9  H 0 1 N N N N N N 7.881  16.177 24.299 -1.380 -3.439 -0.789 H20 A1B6C 33 
A1B6C H14 H10 H 0 1 N N N N N N 11.121 15.048 16.958 6.228  -0.291 -1.093 H14 A1B6C 34 
A1B6C H13 H11 H 0 1 N N N N N N 11.566 13.856 18.134 4.806  -1.024 -1.609 H13 A1B6C 35 
A1B6C H   H12 H 0 1 N N N N N N 10.729 13.886 20.217 3.145  -1.616 0.428  H   A1B6C 36 
A1B6C H9  H13 H 0 1 N N N N N N 13.294 15.008 22.742 1.059  -0.052 3.068  H9  A1B6C 37 
A1B6C H10 H14 H 0 1 N N N N N N 12.357 13.569 22.213 1.271  -1.492 2.043  H10 A1B6C 38 
A1B6C H2  H15 H 0 1 N N N N N N 11.228 9.210  22.358 -0.832 4.203  -0.170 H2  A1B6C 39 
A1B6C H1  H16 H 0 1 N N N N N N 10.549 8.858  23.984 -0.877 4.542  -1.917 H1  A1B6C 40 
A1B6C H3  H17 H 0 1 N N N N N N 9.461  8.958  22.558 -2.378 4.135  -1.050 H3  A1B6C 41 
A1B6C H17 H18 H 0 1 N N N N N N 8.982  14.217 26.359 -1.554 -1.906 -2.728 H17 A1B6C 42 
A1B6C H18 H19 H 0 1 N N N N N N 9.921  15.260 25.238 -2.986 -1.158 -1.988 H18 A1B6C 43 
A1B6C H21 H20 H 0 1 N N N N N N 5.717  15.496 25.638 -4.002 -2.150 0.037  H21 A1B6C 44 
A1B6C H22 H21 H 0 1 N N N N N N 6.286  14.507 24.251 -3.378 -3.678 0.693  H22 A1B6C 45 
A1B6C H5  H22 H 0 1 N N N N N N 6.601  9.227  26.111 -3.443 2.095  2.773  H5  A1B6C 46 
A1B6C H4  H23 H 0 1 N N N N N N 8.555  9.063  24.624 -2.398 3.213  0.849  H4  A1B6C 47 
# 
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 
A1B6C C   S   SING N N 1  
A1B6C S   C1  SING N N 2  
A1B6C C1  C2  DOUB Y N 3  
A1B6C C2  C3  SING Y N 4  
A1B6C C3  C4  DOUB Y N 5  
A1B6C C4  C5  SING Y N 6  
A1B6C C5  C6  DOUB Y N 7  
A1B6C C1  C6  SING Y N 8  
A1B6C C6  N   SING N N 9  
A1B6C N   C7  SING N N 10 
A1B6C O   C7  DOUB N N 11 
A1B6C C7  N1  SING N N 12 
A1B6C N1  C8  SING N N 13 
A1B6C C8  C9  SING N N 14 
A1B6C C9  C10 SING N N 15 
A1B6C C10 C11 SING N N 16 
A1B6C C11 C12 SING N N 17 
A1B6C N2  C12 SING N N 18 
A1B6C C12 O1  DOUB N N 19 
A1B6C C13 C11 SING N N 20 
A1B6C N1  C13 SING N N 21 
A1B6C C14 N   SING N N 22 
A1B6C C15 C14 SING N N 23 
A1B6C C16 C15 SING N N 24 
A1B6C O2  C16 SING N N 25 
A1B6C C5  O2  SING N N 26 
A1B6C C4  H6  SING N N 27 
A1B6C C8  H7  SING N N 28 
A1B6C C8  H8  SING N N 29 
A1B6C C10 H11 SING N N 30 
A1B6C C10 H12 SING N N 31 
A1B6C C13 H15 SING N N 32 
A1B6C C13 H16 SING N N 33 
A1B6C C15 H19 SING N N 34 
A1B6C C15 H20 SING N N 35 
A1B6C N2  H14 SING N N 36 
A1B6C N2  H13 SING N N 37 
A1B6C C11 H   SING N N 38 
A1B6C C9  H9  SING N N 39 
A1B6C C9  H10 SING N N 40 
A1B6C C   H2  SING N N 41 
A1B6C C   H1  SING N N 42 
A1B6C C   H3  SING N N 43 
A1B6C C14 H17 SING N N 44 
A1B6C C14 H18 SING N N 45 
A1B6C C16 H21 SING N N 46 
A1B6C C16 H22 SING N N 47 
A1B6C C3  H5  SING N N 48 
A1B6C C2  H4  SING N N 49 
# 
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 
A1B6C SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)N1CCCOc2cccc(SC)c12"                                                                                                      
A1B6C InChI            InChI                1.06    "InChI=1S/C17H23N3O3S/c1-24-14-7-2-6-13-15(14)20(9-4-10-23-13)17(22)19-8-3-5-12(11-19)16(18)21/h2,6-7,12H,3-5,8-11H2,1H3,(H2,18,21)/t12-/m0/s1" 
A1B6C InChIKey         InChI                1.06    IVODTZLBELRWKY-LBPRGKRZSA-N                                                                                                                     
A1B6C SMILES_CANONICAL CACTVS               3.385   "CSc1cccc2OCCCN(C(=O)N3CCC[C@@H](C3)C(N)=O)c12"                                                                                                 
A1B6C SMILES           CACTVS               3.385   "CSc1cccc2OCCCN(C(=O)N3CCC[CH](C3)C(N)=O)c12"                                                                                                   
A1B6C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cccc2c1N(CCCO2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                 
A1B6C SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1cccc2c1N(CCCO2)C(=O)N3CCCC(C3)C(=O)N"                                                                                                      
# 
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 
A1B6C "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[6-(methylsulfanyl)-3,4-dihydro-1,5-benzoxazepine-5(2H)-carbonyl]piperidine-3-carboxamide"       
A1B6C "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(6-methylsulfanyl-3,4-dihydro-2~{H}-1,5-benzoxazepin-5-yl)carbonyl]piperidine-3-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 
A1B6C "Create component" 2025-03-24 RCSB 
A1B6C "Initial release"  2025-04-02 RCSB 
# 
