data_A1B2W
# 
_chem_comp.id                                    A1B2W 
_chem_comp.name                                  "(3S)-1-(4-hydroxythiane-4-carbonyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        272.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2W 
_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        7I4I 
_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 
A1B2W N1  N1  N 0 1 N N N N N N 8.762  15.679 21.638 0.771  -0.081 -0.452 N1  A1B2W 1  
A1B2W C4  C1  C 0 1 N N N N N N 9.747  16.394 22.467 0.603  1.372  -0.591 C4  A1B2W 2  
A1B2W C5  C2  C 0 1 N N N N N N 7.876  14.800 22.144 -0.288 -0.873 -0.190 C5  A1B2W 3  
A1B2W C6  C3  C 0 1 N N N N N N 7.680  14.516 23.654 -1.635 -0.260 0.097  C6  A1B2W 4  
A1B2W C7  C4  C 0 1 N N N N N N 6.722  15.559 24.243 -2.241 0.253  -1.206 C7  A1B2W 5  
A1B2W C8  C5  C 0 1 N N N N N N 6.397  15.380 25.717 -3.470 1.116  -0.907 C8  A1B2W 6  
A1B2W C10 C6  C 0 1 N N N N N N 7.142  13.096 23.873 -2.539 -1.309 0.737  C10 A1B2W 7  
A1B2W O1  O1  O 0 1 N N N N N N 7.076  14.260 21.410 -0.157 -2.079 -0.184 O1  A1B2W 8  
A1B2W C3  C7  C 0 1 N N N N N N 11.149 16.301 21.882 1.577  2.073  0.361  C3  A1B2W 9  
A1B2W C2  C8  C 0 1 N N N N N N 11.152 16.752 20.425 2.999  1.576  0.087  C2  A1B2W 10 
A1B2W C11 C9  C 0 1 N N N N N N 8.744  16.075 20.225 2.114  -0.656 -0.612 C11 A1B2W 11 
A1B2W C1  C10 C 0 1 N N S N N N 10.136 15.936 19.606 3.072  0.069  0.345  C1  A1B2W 12 
A1B2W C   C11 C 0 1 N N N N N N 10.188 16.306 18.134 4.479  -0.414 0.107  C   A1B2W 13 
A1B2W O   O2  O 0 1 N N N N N N 9.666  17.345 17.723 4.696  -1.257 -0.738 O   A1B2W 14 
A1B2W N   N2  N 0 1 N N N N N N 10.834 15.462 17.344 5.497  0.090  0.833  N   A1B2W 15 
A1B2W O2  O3  O 0 1 N N N N N N 8.930  14.585 24.337 -1.470 0.834  1.002  O2  A1B2W 16 
A1B2W C9  C12 C 0 1 N N N N N N 6.844  12.726 25.317 -3.805 -0.645 1.283  C9  A1B2W 17 
A1B2W S   S1  S 0 1 N N N N N N 5.594  13.799 26.065 -4.730 0.083  -0.102 S   A1B2W 18 
A1B2W H8  H1  H 0 1 N N N N N N 9.751  15.953 23.475 0.818  1.668  -1.617 H8  A1B2W 19 
A1B2W H7  H2  H 0 1 N N N N N N 9.457  17.453 22.531 -0.421 1.647  -0.337 H7  A1B2W 20 
A1B2W H10 H3  H 0 1 N N N N N N 7.178  16.552 24.113 -1.501 0.850  -1.739 H10 A1B2W 21 
A1B2W H11 H4  H 0 1 N N N N N N 5.779  15.512 23.679 -2.535 -0.594 -1.826 H11 A1B2W 22 
A1B2W H12 H5  H 0 1 N N N N N N 7.333  15.434 26.293 -3.189 1.933  -0.242 H12 A1B2W 23 
A1B2W H13 H6  H 0 1 N N N N N N 5.725  16.193 26.031 -3.868 1.520  -1.837 H13 A1B2W 24 
A1B2W H16 H7  H 0 1 N N N N N N 7.890  12.387 23.489 -2.814 -2.054 -0.010 H16 A1B2W 25 
A1B2W H17 H8  H 0 1 N N N N N N 6.210  12.994 23.297 -2.006 -1.796 1.554  H17 A1B2W 26 
A1B2W H6  H9  H 0 1 N N N N N N 11.496 15.259 21.939 1.532  3.150  0.199  H6  A1B2W 27 
A1B2W H5  H10 H 0 1 N N N N N N 11.826 16.945 22.462 1.305  1.848  1.392  H5  A1B2W 28 
A1B2W H4  H11 H 0 1 N N N N N N 12.157 16.606 20.003 3.261  1.779  -0.951 H4  A1B2W 29 
A1B2W H3  H12 H 0 1 N N N N N N 10.884 17.818 20.375 3.697  2.091  0.746  H3  A1B2W 30 
A1B2W H19 H13 H 0 1 N N N N N N 8.040  15.430 19.678 2.087  -1.719 -0.370 H19 A1B2W 31 
A1B2W H18 H14 H 0 1 N N N N N N 8.418  17.123 20.148 2.448  -0.524 -1.641 H18 A1B2W 32 
A1B2W H   H15 H 0 1 N N N N N N 10.426 14.878 19.690 2.786  -0.138 1.377  H   A1B2W 33 
A1B2W H1  H16 H 0 1 N N N N N N 10.915 15.655 16.366 5.324  0.764  1.508  H1  A1B2W 34 
A1B2W H2  H17 H 0 1 N N N N N N 11.241 14.632 17.725 6.403  -0.221 0.679  H2  A1B2W 35 
A1B2W H9  H18 H 0 1 N N N N N N 8.797  14.409 25.261 -1.071 0.588  1.848  H9  A1B2W 36 
A1B2W H14 H19 H 0 1 N N N N N N 7.773  12.807 25.901 -4.423 -1.391 1.783  H14 A1B2W 37 
A1B2W H15 H20 H 0 1 N N N N N N 6.481  11.688 25.347 -3.531 0.137  1.992  H15 A1B2W 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 
A1B2W N   C   SING N N 1  
A1B2W O   C   DOUB N N 2  
A1B2W C   C1  SING N N 3  
A1B2W C1  C2  SING N N 4  
A1B2W C2  C3  SING N N 5  
A1B2W C3  C4  SING N N 6  
A1B2W C4  N1  SING N N 7  
A1B2W N1  C5  SING N N 8  
A1B2W C5  O1  DOUB N N 9  
A1B2W C6  C5  SING N N 10 
A1B2W O2  C6  SING N N 11 
A1B2W C6  C7  SING N N 12 
A1B2W C7  C8  SING N N 13 
A1B2W C8  S   SING N N 14 
A1B2W S   C9  SING N N 15 
A1B2W C9  C10 SING N N 16 
A1B2W C10 C6  SING N N 17 
A1B2W C11 N1  SING N N 18 
A1B2W C1  C11 SING N N 19 
A1B2W C4  H8  SING N N 20 
A1B2W C4  H7  SING N N 21 
A1B2W C7  H10 SING N N 22 
A1B2W C7  H11 SING N N 23 
A1B2W C8  H12 SING N N 24 
A1B2W C8  H13 SING N N 25 
A1B2W C10 H16 SING N N 26 
A1B2W C10 H17 SING N N 27 
A1B2W C3  H6  SING N N 28 
A1B2W C3  H5  SING N N 29 
A1B2W C2  H4  SING N N 30 
A1B2W C2  H3  SING N N 31 
A1B2W C11 H19 SING N N 32 
A1B2W C11 H18 SING N N 33 
A1B2W C1  H   SING N N 34 
A1B2W N   H1  SING N N 35 
A1B2W N   H2  SING N N 36 
A1B2W O2  H9  SING N N 37 
A1B2W C9  H14 SING N N 38 
A1B2W 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 
A1B2W SMILES           ACDLabs              14.52   "O=C(N1CCCC(C1)C(N)=O)C1(O)CCSCC1"                                                                          
A1B2W InChI            InChI                1.06    "InChI=1S/C12H20N2O3S/c13-10(15)9-2-1-5-14(8-9)11(16)12(17)3-6-18-7-4-12/h9,17H,1-8H2,(H2,13,15)/t9-/m0/s1" 
A1B2W InChIKey         InChI                1.06    JBKFOLYWCBQWFH-VIFPVBQESA-N                                                                                 
A1B2W SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)C2(O)CCSCC2"                                                                      
A1B2W SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)C2(O)CCSCC2"                                                                       
A1B2W SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)C(=O)C2(CCSCC2)O)C(=O)N"                                                                   
A1B2W SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)C(=O)C2(CCSCC2)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 
A1B2W "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-(4-hydroxythiane-4-carbonyl)piperidine-3-carboxamide"      
A1B2W "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(4-oxidanylthian-4-yl)carbonylpiperidine-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 
A1B2W "Create component" 2025-03-21 RCSB 
A1B2W "Initial release"  2025-04-02 RCSB 
# 
