data_A1B3L
# 
_chem_comp.id                                    A1B3L 
_chem_comp.name                                  "(3S)-1-{[(2R)-1,4-dithian-2-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 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                     2025-03-21 
_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                        288.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3L 
_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        7I54 
_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 
A1B3L N1  N1  N 0 1 N N N N N N 8.546  16.060 21.163 1.453  0.677  -0.496 N1  A1B3L 1  
A1B3L C4  C1  C 0 1 N N N N N N 9.650  16.463 22.048 1.724  2.062  -0.087 C4  A1B3L 2  
A1B3L C5  C2  C 0 1 N N N N N N 7.607  15.153 21.490 0.188  0.215  -0.560 C5  A1B3L 3  
A1B3L C6  C3  C 0 1 N N N N N N 7.504  14.735 22.932 -0.964 1.121  -0.210 C6  A1B3L 4  
A1B3L C7  C4  C 0 1 N N R N N N 7.481  13.225 23.044 -2.280 0.356  -0.364 C7  A1B3L 5  
A1B3L C8  C5  C 0 1 N N N N N N 7.341  12.826 24.463 -3.450 1.309  -0.131 C8  A1B3L 6  
A1B3L C10 C6  C 0 1 N N N N N N 9.131  10.916 22.613 -3.896 -1.831 0.460  C10 A1B3L 7  
A1B3L O1  O1  O 0 1 N N N N N N 6.832  14.706 20.671 -0.023 -0.930 -0.899 O1  A1B3L 8  
A1B3L C3  C7  C 0 1 N N N N N N 11.029 16.253 21.399 2.729  2.046  1.070  C3  A1B3L 9  
A1B3L C2  C8  C 0 1 N N N N N N 11.045 16.764 19.970 3.973  1.260  0.649  C2  A1B3L 10 
A1B3L C11 C9  C 0 1 N N N N N N 8.612  16.619 19.813 2.586  -0.193 -0.840 C11 A1B3L 11 
A1B3L C1  C10 C 0 1 N N S N N N 9.903  16.135 19.172 3.581  -0.185 0.330  C1  A1B3L 12 
A1B3L C   C11 C 0 1 N N N N N N 10.056 16.422 17.691 4.811  -0.966 -0.052 C   A1B3L 13 
A1B3L O   O2  O 0 1 N N N N N N 9.599  17.454 17.192 4.885  -1.484 -1.147 O   A1B3L 14 
A1B3L N   N2  N 0 1 N N N N N N 10.761 15.527 17.023 5.830  -1.091 0.822  N   A1B3L 15 
A1B3L S1  S1  S 0 1 N N N N N N 9.022  12.677 22.215 -2.333 -0.997 0.839  S1  A1B3L 16 
A1B3L C9  C12 C 0 1 N N N N N N 8.774  10.610 23.938 -5.065 -0.879 0.693  C9  A1B3L 17 
A1B3L S   S2  S 0 1 N N N N N N 7.068  11.051 24.355 -5.012 0.474  -0.510 S   A1B3L 18 
A1B3L H9  H1  H 0 1 N N N N N N 9.599  15.866 22.970 2.143  2.616  -0.927 H9  A1B3L 19 
A1B3L H8  H2  H 0 1 N N N N N N 9.534  17.529 22.294 0.797  2.535  0.237  H8  A1B3L 20 
A1B3L H10 H3  H 0 1 N N N N N N 8.370  15.126 23.485 -0.859 1.461  0.821  H10 A1B3L 21 
A1B3L H11 H4  H 0 1 N N N N N N 6.578  15.144 23.363 -0.964 1.983  -0.878 H11 A1B3L 22 
A1B3L H1  H5  H 0 1 N N N N N N 6.650  12.819 22.449 -2.343 -0.055 -1.372 H1  A1B3L 23 
A1B3L H12 H6  H 0 1 N N N N N N 8.256  13.052 25.030 -3.453 1.628  0.911  H12 A1B3L 24 
A1B3L H13 H7  H 0 1 N N N N N N 6.484  13.330 24.933 -3.340 2.181  -0.775 H13 A1B3L 25 
A1B3L H16 H8  H 0 1 N N N N N N 10.168 10.587 22.448 -3.892 -2.151 -0.582 H16 A1B3L 26 
A1B3L H17 H9  H 0 1 N N N N N N 8.460  10.366 21.937 -4.006 -2.703 1.105  H17 A1B3L 27 
A1B3L H7  H10 H 0 1 N N N N N N 11.266 15.179 21.399 3.012  3.069  1.319  H7  A1B3L 28 
A1B3L H6  H11 H 0 1 N N N N N N 11.787 16.796 21.983 2.274  1.572  1.940  H6  A1B3L 29 
A1B3L H5  H12 H 0 1 N N N N N N 12.004 16.501 19.501 4.412  1.721  -0.235 H5  A1B3L 30 
A1B3L H4  H13 H 0 1 N N N N N N 10.926 17.858 19.974 4.699  1.268  1.462  H4  A1B3L 31 
A1B3L H19 H14 H 0 1 N N N N N N 7.750  16.275 19.223 2.228  -1.209 -1.010 H19 A1B3L 32 
A1B3L H18 H15 H 0 1 N N N N N N 8.608  17.718 19.862 3.072  0.179  -1.742 H18 A1B3L 33 
A1B3L H   H16 H 0 1 N N N N N N 9.959  15.045 19.311 3.119  -0.639 1.207  H   A1B3L 34 
A1B3L H2  H17 H 0 1 N N N N N N 10.953 15.666 16.051 5.771  -0.677 1.697  H2  A1B3L 35 
A1B3L H3  H18 H 0 1 N N N N N N 11.103 14.711 17.489 6.622  -1.594 0.576  H3  A1B3L 36 
A1B3L H14 H19 H 0 1 N N N N N N 9.449  11.156 24.614 -6.003 -1.424 0.584  H14 A1B3L 37 
A1B3L H15 H20 H 0 1 N N N N N N 8.900  9.528  24.090 -5.002 -0.468 1.701  H15 A1B3L 38 
# 
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 
A1B3L N   C   SING N N 1  
A1B3L O   C   DOUB N N 2  
A1B3L C   C1  SING N N 3  
A1B3L C1  C2  SING N N 4  
A1B3L C2  C3  SING N N 5  
A1B3L C3  C4  SING N N 6  
A1B3L C4  N1  SING N N 7  
A1B3L N1  C5  SING N N 8  
A1B3L C5  O1  DOUB N N 9  
A1B3L C6  C5  SING N N 10 
A1B3L C7  C6  SING N N 11 
A1B3L C7  C8  SING N N 12 
A1B3L C8  S   SING N N 13 
A1B3L S   C9  SING N N 14 
A1B3L C9  C10 SING N N 15 
A1B3L C10 S1  SING N N 16 
A1B3L S1  C7  SING N N 17 
A1B3L C11 N1  SING N N 18 
A1B3L C1  C11 SING N N 19 
A1B3L C4  H9  SING N N 20 
A1B3L C4  H8  SING N N 21 
A1B3L C6  H10 SING N N 22 
A1B3L C6  H11 SING N N 23 
A1B3L C7  H1  SING N N 24 
A1B3L C8  H12 SING N N 25 
A1B3L C8  H13 SING N N 26 
A1B3L C10 H16 SING N N 27 
A1B3L C10 H17 SING N N 28 
A1B3L C3  H7  SING N N 29 
A1B3L C3  H6  SING N N 30 
A1B3L C2  H5  SING N N 31 
A1B3L C2  H4  SING N N 32 
A1B3L C11 H19 SING N N 33 
A1B3L C11 H18 SING N N 34 
A1B3L C1  H   SING N N 35 
A1B3L N   H2  SING N N 36 
A1B3L N   H3  SING N N 37 
A1B3L C9  H14 SING N N 38 
A1B3L C9  H15 SING N N 39 
# 
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 
A1B3L SMILES           ACDLabs              14.52   "O=C(CC1CSCCS1)N1CCCC(C1)C(N)=O"                                                                                 
A1B3L InChI            InChI                1.06    "InChI=1S/C12H20N2O2S2/c13-12(16)9-2-1-3-14(7-9)11(15)6-10-8-17-4-5-18-10/h9-10H,1-8H2,(H2,13,16)/t9-,10+/m0/s1" 
A1B3L InChIKey         InChI                1.06    KOQMCRODGRBJEU-VHSXEESVSA-N                                                                                      
A1B3L SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)C[C@@H]2CSCCS2"                                                                        
A1B3L SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)C[CH]2CSCCS2"                                                                           
A1B3L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)C(=O)C[C@@H]2CSCCS2)C(=O)N"                                                                     
A1B3L SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)C(=O)CC2CSCCS2)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 
A1B3L "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[(2R)-1,4-dithian-2-yl]acetyl}piperidine-3-carboxamide"           
A1B3L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[(2~{R})-1,4-dithian-2-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 
A1B3L "Create component" 2025-03-21 RCSB 
A1B3L "Initial release"  2025-04-02 RCSB 
# 
