data_A1B5Z
# 
_chem_comp.id                                    A1B5Z 
_chem_comp.name                                  "(3S)-1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N2 O2 S2" 
_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                        298.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5Z 
_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        7I8Y 
_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 
A1B5Z N1  N1  N 0 1 N N N N N N 11.557 13.510 18.054 -4.471 0.719  -2.312 N1  A1B5Z 1  
A1B5Z C4  C1  C 0 1 Y N N N N N 8.731  11.014 24.898 2.324  -0.800 0.337  C4  A1B5Z 2  
A1B5Z C5  C2  C 0 1 N N N N N N 9.354  12.316 24.462 0.990  -0.940 1.023  C5  A1B5Z 3  
A1B5Z C6  C3  C 0 1 N N N N N N 9.235  12.645 22.985 -0.115 -0.787 0.009  C6  A1B5Z 4  
A1B5Z C7  C4  C 0 1 N N N N N N 11.038 14.360 23.311 -1.745 -1.119 1.805  C7  A1B5Z 5  
A1B5Z C8  C5  C 0 1 N N N N N N 12.407 14.322 22.655 -2.717 -0.031 2.271  C8  A1B5Z 6  
A1B5Z C10 C6  C 0 1 N N S N N N 11.273 13.965 20.405 -3.453 0.356  -0.086 C10 A1B5Z 7  
A1B5Z O1  O1  O 0 1 N N N N N N 10.766 15.520 18.644 -5.759 0.225  -0.574 O1  A1B5Z 8  
A1B5Z C11 C7  C 0 1 N N N N N N 11.183 14.401 18.951 -4.644 0.428  -1.007 C11 A1B5Z 9  
A1B5Z C9  C8  C 0 1 N N N N N N 12.313 14.783 21.188 -3.922 0.011  1.329  C9  A1B5Z 10 
A1B5Z C12 C9  C 0 1 N N N N N N 9.926  14.086 21.123 -2.490 -0.729 -0.580 C12 A1B5Z 11 
A1B5Z N   N2  N 0 1 N N N N N N 10.047 13.619 22.508 -1.403 -0.875 0.397  N   A1B5Z 12 
A1B5Z O   O2  O 0 1 N N N N N N 8.419  12.078 22.277 0.155  -0.586 -1.156 O   A1B5Z 13 
A1B5Z C3  C10 C 0 1 Y N N N N N 7.767  10.926 25.856 3.024  -1.852 -0.091 C3  A1B5Z 14 
A1B5Z S1  S1  S 0 1 Y N N N N N 7.262  9.327  26.118 4.520  -1.305 -0.836 S1  A1B5Z 15 
A1B5Z C2  C11 C 0 1 Y N N N N N 8.360  8.707  24.959 4.103  0.374  -0.517 C2  A1B5Z 16 
A1B5Z C1  C12 C 0 1 Y N N N N N 9.075  9.700  24.383 2.916  0.432  0.097  C1  A1B5Z 17 
A1B5Z S   S2  S 0 1 N N N N N N 10.284 9.504  23.134 2.168  1.954  0.576  S   A1B5Z 18 
A1B5Z C   C13 C 0 1 N N N N N N 10.352 7.732  22.894 3.377  3.192  0.032  C   A1B5Z 19 
A1B5Z H15 H1  H 0 1 N N N N N N 11.508 13.730 17.080 -3.579 0.881  -2.658 H15 A1B5Z 20 
A1B5Z H14 H2  H 0 1 N N N N N N 11.889 12.614 18.348 -5.237 0.761  -2.905 H14 A1B5Z 21 
A1B5Z H7  H3  H 0 1 N N N N N N 8.872  13.127 25.028 0.922  -1.922 1.490  H7  A1B5Z 22 
A1B5Z H6  H4  H 0 1 N N N N N N 10.424 12.279 24.714 0.891  -0.168 1.786  H6  A1B5Z 23 
A1B5Z H9  H5  H 0 1 N N N N N N 10.714 15.407 23.406 -0.841 -1.087 2.412  H9  A1B5Z 24 
A1B5Z H8  H6  H 0 1 N N N N N N 11.105 13.904 24.310 -2.217 -2.097 1.904  H8  A1B5Z 25 
A1B5Z H10 H7  H 0 1 N N N N N N 13.089 14.990 23.202 -3.054 -0.253 3.284  H10 A1B5Z 26 
A1B5Z H11 H8  H 0 1 N N N N N N 12.796 13.294 22.687 -2.213 0.936  2.260  H11 A1B5Z 27 
A1B5Z H   H9  H 0 1 N N N N N N 11.581 12.909 20.430 -2.943 1.319  -0.076 H   A1B5Z 28 
A1B5Z H12 H10 H 0 1 N N N N N N 12.024 15.844 21.165 -4.411 -0.963 1.322  H12 A1B5Z 29 
A1B5Z H13 H11 H 0 1 N N N N N N 13.297 14.660 20.711 -4.626 0.768  1.673  H13 A1B5Z 30 
A1B5Z H16 H12 H 0 1 N N N N N N 9.606  15.139 21.121 -3.024 -1.674 -0.678 H16 A1B5Z 31 
A1B5Z H17 H13 H 0 1 N N N N N N 9.178  13.475 20.597 -2.079 -0.439 -1.547 H17 A1B5Z 32 
A1B5Z H5  H14 H 0 1 N N N N N N 7.369  11.777 26.389 2.719  -2.883 0.005  H5  A1B5Z 33 
A1B5Z H4  H15 H 0 1 N N N N N N 8.467  7.659  24.719 4.710  1.227  -0.781 H4  A1B5Z 34 
A1B5Z H2  H16 H 0 1 N N N N N N 11.093 7.495  22.117 4.328  3.016  0.534  H2  A1B5Z 35 
A1B5Z H1  H17 H 0 1 N N N N N N 10.641 7.245  23.837 3.516  3.114  -1.047 H1  A1B5Z 36 
A1B5Z H3  H18 H 0 1 N N N N N N 9.363  7.366  22.581 3.013  4.189  0.280  H3  A1B5Z 37 
# 
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 
A1B5Z C   S   SING N N 1  
A1B5Z S   C1  SING N N 2  
A1B5Z C1  C2  DOUB Y N 3  
A1B5Z C2  S1  SING Y N 4  
A1B5Z S1  C3  SING Y N 5  
A1B5Z C3  C4  DOUB Y N 6  
A1B5Z C1  C4  SING Y N 7  
A1B5Z C4  C5  SING N N 8  
A1B5Z C5  C6  SING N N 9  
A1B5Z O   C6  DOUB N N 10 
A1B5Z C6  N   SING N N 11 
A1B5Z N   C7  SING N N 12 
A1B5Z C7  C8  SING N N 13 
A1B5Z C8  C9  SING N N 14 
A1B5Z C9  C10 SING N N 15 
A1B5Z C10 C11 SING N N 16 
A1B5Z N1  C11 SING N N 17 
A1B5Z C11 O1  DOUB N N 18 
A1B5Z C12 C10 SING N N 19 
A1B5Z N   C12 SING N N 20 
A1B5Z N1  H15 SING N N 21 
A1B5Z N1  H14 SING N N 22 
A1B5Z C5  H7  SING N N 23 
A1B5Z C5  H6  SING N N 24 
A1B5Z C7  H9  SING N N 25 
A1B5Z C7  H8  SING N N 26 
A1B5Z C8  H10 SING N N 27 
A1B5Z C8  H11 SING N N 28 
A1B5Z C10 H   SING N N 29 
A1B5Z C9  H12 SING N N 30 
A1B5Z C9  H13 SING N N 31 
A1B5Z C12 H16 SING N N 32 
A1B5Z C12 H17 SING N N 33 
A1B5Z C3  H5  SING N N 34 
A1B5Z C2  H4  SING N N 35 
A1B5Z C   H2  SING N N 36 
A1B5Z C   H1  SING N N 37 
A1B5Z C   H3  SING N N 38 
# 
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 
A1B5Z SMILES           ACDLabs              14.52   "CSc1cscc1CC(=O)N1CCCC(C1)C(N)=O"                                                                                   
A1B5Z InChI            InChI                1.06    "InChI=1S/C13H18N2O2S2/c1-18-11-8-19-7-10(11)5-12(16)15-4-2-3-9(6-15)13(14)17/h7-9H,2-6H2,1H3,(H2,14,17)/t9-/m0/s1" 
A1B5Z InChIKey         InChI                1.06    ZVMJXFQDYDQURV-VIFPVBQESA-N                                                                                         
A1B5Z SMILES_CANONICAL CACTVS               3.385   "CSc1cscc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                              
A1B5Z SMILES           CACTVS               3.385   "CSc1cscc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                
A1B5Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cscc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                              
A1B5Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1cscc1CC(=O)N2CCCC(C2)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 
A1B5Z "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}piperidine-3-carboxamide"      
A1B5Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4-methylsulfanylthiophen-3-yl)ethanoyl]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 
A1B5Z "Create component" 2025-03-24 RCSB 
A1B5Z "Initial release"  2025-04-02 RCSB 
# 
