data_A1B4T
# 
_chem_comp.id                                    A1B4T 
_chem_comp.name                                  "(3S)-1-[(3-ethylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N2 O2 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                        266.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4T 
_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        7I6E 
_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 
A1B4T N1  N1  N 0 1 N N N N N N 12.099 14.510 17.498 4.774  -0.808 0.881  N1  A1B4T 1  
A1B4T C4  C1  C 0 1 Y N N N N N 10.404 10.461 23.483 -2.796 -2.347 0.924  C4  A1B4T 2  
A1B4T C5  C2  C 0 1 Y N N N N N 10.186 12.920 23.401 -1.719 -0.505 -0.394 C5  A1B4T 3  
A1B4T C6  C3  C 0 1 N N N N N N 10.375 14.387 23.137 -0.912 0.406  -1.284 C6  A1B4T 4  
A1B4T C7  C4  C 0 1 N N N N N N 11.060 14.960 20.868 1.448  -0.245 -0.756 C7  A1B4T 5  
A1B4T C8  C5  C 0 1 N N S N N N 12.230 14.817 19.886 2.499  -0.009 0.330  C8  A1B4T 6  
A1B4T C10 C6  C 0 1 N N N N N N 13.422 15.617 20.416 2.891  1.474  0.320  C10 A1B4T 7  
A1B4T O1  O1  O 0 1 N N N N N N 12.937 14.776 23.967 -0.501 2.615  0.032  O1  A1B4T 8  
A1B4T C12 C7  C 0 1 N N N N N N 12.723 14.827 22.763 0.457  1.871  0.033  C12 A1B4T 9  
A1B4T C11 C8  C 0 1 N N N N N N 13.846 15.105 21.799 1.686  2.296  0.785  C11 A1B4T 10 
A1B4T C9  C9  C 0 1 N N N N N N 11.793 15.301 18.513 3.714  -0.855 0.050  C9  A1B4T 11 
A1B4T O   O2  O 0 1 N N N N N N 11.230 16.394 18.369 3.738  -1.577 -0.924 O   A1B4T 12 
A1B4T N   N2  N 0 1 N N N N N N 11.482 14.662 22.243 0.363  0.720  -0.633 N   A1B4T 13 
A1B4T S   S1  S 0 1 Y N N N N N 11.174 11.736 22.633 -1.483 -2.241 -0.241 S   A1B4T 14 
A1B4T C3  C10 C 0 1 Y N N N N N 9.434  10.922 24.310 -3.318 -1.135 1.121  C3  A1B4T 15 
A1B4T C2  C11 C 0 1 Y N N N N N 9.304  12.341 24.257 -2.727 -0.119 0.390  C2  A1B4T 16 
A1B4T C1  C12 C 0 1 N N N N N N 8.294  13.148 25.028 -3.181 1.315  0.479  C1  A1B4T 17 
A1B4T C   C13 C 0 1 N N N N N N 7.986  12.622 26.405 -4.143 1.618  -0.671 C   A1B4T 18 
A1B4T H13 H1  H 0 1 N N N N N N 11.875 14.787 16.563 4.754  -0.231 1.660  H13 A1B4T 19 
A1B4T H12 H2  H 0 1 N N N N N N 12.554 13.635 17.665 5.554  -1.356 0.703  H12 A1B4T 20 
A1B4T H7  H3  H 0 1 N N N N N N 10.661 9.418  23.373 -3.131 -3.254 1.404  H7  A1B4T 21 
A1B4T H9  H4  H 0 1 N N N N N N 9.453  14.784 22.687 -0.722 -0.090 -2.235 H9  A1B4T 22 
A1B4T H8  H5  H 0 1 N N N N N N 10.563 14.894 24.095 -1.467 1.327  -1.459 H8  A1B4T 23 
A1B4T H11 H6  H 0 1 N N N N N N 10.261 14.262 20.578 1.913  -0.142 -1.736 H11 A1B4T 24 
A1B4T H10 H7  H 0 1 N N N N N N 10.679 15.991 20.825 1.044  -1.252 -0.653 H10 A1B4T 25 
A1B4T H   H8  H 0 1 N N N N N N 12.513 13.756 19.820 2.084  -0.271 1.303  H   A1B4T 26 
A1B4T H15 H9  H 0 1 N N N N N N 14.266 15.513 19.718 3.729  1.636  0.997  H15 A1B4T 27 
A1B4T H14 H10 H 0 1 N N N N N N 13.139 16.677 20.494 3.171  1.772  -0.690 H14 A1B4T 28 
A1B4T H17 H11 H 0 1 N N N N N N 14.408 14.170 21.656 1.530  2.138  1.852  H17 A1B4T 29 
A1B4T H16 H12 H 0 1 N N N N N N 14.502 15.862 22.253 1.876  3.353  0.600  H16 A1B4T 30 
A1B4T H6  H13 H 0 1 N N N N N N 8.828  10.286 24.938 -4.141 -0.960 1.798  H6  A1B4T 31 
A1B4T H5  H14 H 0 1 N N N N N N 7.358  13.166 24.451 -3.689 1.476  1.430  H5  A1B4T 32 
A1B4T H4  H15 H 0 1 N N N N N N 8.681  14.172 25.131 -2.316 1.975  0.413  H4  A1B4T 33 
A1B4T H3  H16 H 0 1 N N N N N N 7.243  13.273 26.889 -3.635 1.457  -1.622 H3  A1B4T 34 
A1B4T H1  H17 H 0 1 N N N N N N 7.584  11.601 26.326 -5.008 0.958  -0.604 H1  A1B4T 35 
A1B4T H2  H18 H 0 1 N N N N N N 8.907  12.608 27.006 -4.472 2.655  -0.606 H2  A1B4T 36 
# 
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 
A1B4T C   C1  SING N N 1  
A1B4T C1  C2  SING N N 2  
A1B4T C2  C3  SING Y N 3  
A1B4T C3  C4  DOUB Y N 4  
A1B4T C4  S   SING Y N 5  
A1B4T S   C5  SING Y N 6  
A1B4T C2  C5  DOUB Y N 7  
A1B4T C5  C6  SING N N 8  
A1B4T C6  N   SING N N 9  
A1B4T N   C7  SING N N 10 
A1B4T C7  C8  SING N N 11 
A1B4T C9  C8  SING N N 12 
A1B4T N1  C9  SING N N 13 
A1B4T O   C9  DOUB N N 14 
A1B4T C8  C10 SING N N 15 
A1B4T C10 C11 SING N N 16 
A1B4T C11 C12 SING N N 17 
A1B4T N   C12 SING N N 18 
A1B4T C12 O1  DOUB N N 19 
A1B4T N1  H13 SING N N 20 
A1B4T N1  H12 SING N N 21 
A1B4T C4  H7  SING N N 22 
A1B4T C6  H9  SING N N 23 
A1B4T C6  H8  SING N N 24 
A1B4T C7  H11 SING N N 25 
A1B4T C7  H10 SING N N 26 
A1B4T C8  H   SING N N 27 
A1B4T C10 H15 SING N N 28 
A1B4T C10 H14 SING N N 29 
A1B4T C11 H17 SING N N 30 
A1B4T C11 H16 SING N N 31 
A1B4T C3  H6  SING N N 32 
A1B4T C1  H5  SING N N 33 
A1B4T C1  H4  SING N N 34 
A1B4T C   H3  SING N N 35 
A1B4T C   H1  SING N N 36 
A1B4T C   H2  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 
A1B4T SMILES           ACDLabs              14.52   "CCc1ccsc1CN1CC(CCC1=O)C(N)=O"                                                                                         
A1B4T InChI            InChI                1.06    "InChI=1S/C13H18N2O2S/c1-2-9-5-6-18-11(9)8-15-7-10(13(14)17)3-4-12(15)16/h5-6,10H,2-4,7-8H2,1H3,(H2,14,17)/t10-/m0/s1" 
A1B4T InChIKey         InChI                1.06    HYQKQMFDHNHXPW-JTQLQIEISA-N                                                                                            
A1B4T SMILES_CANONICAL CACTVS               3.385   "CCc1ccsc1CN2C[C@H](CCC2=O)C(N)=O"                                                                                     
A1B4T SMILES           CACTVS               3.385   "CCc1ccsc1CN2C[CH](CCC2=O)C(N)=O"                                                                                      
A1B4T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1ccsc1CN2C[C@H](CCC2=O)C(=O)N"                                                                                     
A1B4T SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1ccsc1CN2CC(CCC2=O)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 
A1B4T "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-ethylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide"               
A1B4T "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(3-ethylthiophen-2-yl)methyl]-6-oxidanylidene-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 
A1B4T "Create component" 2025-03-24 RCSB 
A1B4T "Initial release"  2025-04-02 RCSB 
# 
