data_A1B2U
# 
_chem_comp.id                                    A1B2U 
_chem_comp.name                                  "(3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 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                     2025-03-21 
_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                        256.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2U 
_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        7I4G 
_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 
A1B2U N1  N1  N 0 1 N N N N N N 8.494  15.620 21.526 0.685  0.015  -0.413 N1  A1B2U 1  
A1B2U C4  C1  C 0 1 N N N N N N 9.513  16.243 22.389 0.544  1.477  -0.450 C4  A1B2U 2  
A1B2U C5  C2  C 0 1 N N N N N N 7.580  14.726 21.955 -0.387 -0.773 -0.202 C5  A1B2U 3  
A1B2U C6  C3  C 0 1 N N N N N N 7.435  14.479 23.470 -1.726 -0.156 0.112  C6  A1B2U 4  
A1B2U C7  C4  C 0 1 N N N N N N 6.843  13.083 23.736 -2.568 -1.156 0.900  C7  A1B2U 5  
A1B2U C8  C5  C 0 1 N N N N N N 6.726  12.731 25.215 -3.812 -0.463 1.462  C8  A1B2U 6  
A1B2U C10 C6  C 0 1 N N N N N N 6.535  15.550 24.108 -2.421 0.226  -1.191 C10 A1B2U 7  
A1B2U O1  O1  O 0 1 N N N N N N 6.811  14.205 21.175 -0.275 -1.979 -0.265 O1  A1B2U 8  
A1B2U C3  C7  C 0 1 N N N N N N 10.907 16.057 21.808 1.532  2.094  0.544  C3  A1B2U 9  
A1B2U C2  C8  C 0 1 N N N N N N 10.957 16.582 20.375 2.944  1.591  0.233  C2  A1B2U 10 
A1B2U C11 C9  C 0 1 N N N N N N 8.511  16.101 20.138 2.017  -0.571 -0.615 C11 A1B2U 11 
A1B2U C1  C10 C 0 1 N N S N N N 9.892  15.875 19.513 2.990  0.069  0.387  C1  A1B2U 12 
A1B2U C   C11 C 0 1 N N N N N N 9.978  16.286 18.053 4.388  -0.422 0.111  C   A1B2U 13 
A1B2U O   O2  O 0 1 N N N N N N 9.528  17.372 17.669 4.588  -1.208 -0.790 O   A1B2U 14 
A1B2U N   N2  N 0 1 N N N N N N 10.575 15.420 17.240 5.416  0.013  0.867  N   A1B2U 15 
A1B2U C9  C12 C 0 1 N N N N N N 6.434  15.396 25.621 -3.647 1.094  -0.895 C9  A1B2U 16 
A1B2U S   S1  S 0 1 N N N N N N 5.621  13.855 26.107 -4.835 0.120  0.078  S   A1B2U 17 
A1B2U H8  H1  H 0 1 N N N N N N 9.474  15.778 23.385 0.762  1.840  -1.455 H8  A1B2U 18 
A1B2U H7  H2  H 0 1 N N N N N N 9.301  17.319 22.477 -0.475 1.753  -0.175 H7  A1B2U 19 
A1B2U H9  H3  H 0 1 N N N N N N 8.431  14.534 23.933 -1.576 0.740  0.714  H9  A1B2U 20 
A1B2U H10 H4  H 0 1 N N N N N N 5.838  13.043 23.290 -2.872 -1.970 0.243  H10 A1B2U 21 
A1B2U H11 H5  H 0 1 N N N N N N 7.489  12.335 23.252 -1.976 -1.559 1.722  H11 A1B2U 22 
A1B2U H13 H6  H 0 1 N N N N N N 6.335  11.707 25.304 -4.382 -1.169 2.065  H13 A1B2U 23 
A1B2U H12 H7  H 0 1 N N N N N N 7.726  12.783 25.671 -3.511 0.386  2.077  H12 A1B2U 24 
A1B2U H17 H8  H 0 1 N N N N N N 5.527  15.467 23.676 -1.728 0.782  -1.822 H17 A1B2U 25 
A1B2U H16 H9  H 0 1 N N N N N N 6.951  16.543 23.881 -2.737 -0.678 -1.711 H16 A1B2U 26 
A1B2U H6  H10 H 0 1 N N N N N N 11.162 14.987 21.812 1.506  3.180  0.457  H6  A1B2U 27 
A1B2U H5  H11 H 0 1 N N N N N N 11.633 16.609 22.423 1.257  1.804  1.558  H5  A1B2U 28 
A1B2U H4  H12 H 0 1 N N N N N N 11.954 16.389 19.952 3.208  1.861  -0.790 H4  A1B2U 29 
A1B2U H3  H13 H 0 1 N N N N N N 10.763 17.665 20.377 3.652  2.047  0.924  H3  A1B2U 30 
A1B2U H19 H14 H 0 1 N N N N N N 7.755  15.554 19.555 1.972  -1.647 -0.447 H19 A1B2U 31 
A1B2U H18 H15 H 0 1 N N N N N N 8.278  17.176 20.124 2.352  -0.374 -1.634 H18 A1B2U 32 
A1B2U H   H16 H 0 1 N N N N N N 10.099 14.796 19.563 2.702  -0.203 1.402  H   A1B2U 33 
A1B2U H1  H17 H 0 1 N N N N N N 10.677 15.635 16.269 5.256  0.642  1.588  H1  A1B2U 34 
A1B2U H2  H18 H 0 1 N N N N N N 10.922 14.554 17.600 6.316  -0.303 0.689  H2  A1B2U 35 
A1B2U H15 H19 H 0 1 N N N N N N 5.857  16.242 26.024 -3.343 1.973  -0.326 H15 A1B2U 36 
A1B2U H14 H20 H 0 1 N N N N N N 7.449  15.409 26.046 -4.109 1.407  -1.831 H14 A1B2U 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 
A1B2U N   C   SING N N 1  
A1B2U O   C   DOUB N N 2  
A1B2U C   C1  SING N N 3  
A1B2U C1  C2  SING N N 4  
A1B2U C2  C3  SING N N 5  
A1B2U C3  C4  SING N N 6  
A1B2U C4  N1  SING N N 7  
A1B2U N1  C5  SING N N 8  
A1B2U C5  O1  DOUB N N 9  
A1B2U C6  C5  SING N N 10 
A1B2U C6  C7  SING N N 11 
A1B2U C7  C8  SING N N 12 
A1B2U C8  S   SING N N 13 
A1B2U S   C9  SING N N 14 
A1B2U C9  C10 SING N N 15 
A1B2U C10 C6  SING N N 16 
A1B2U C11 N1  SING N N 17 
A1B2U C1  C11 SING N N 18 
A1B2U C4  H8  SING N N 19 
A1B2U C4  H7  SING N N 20 
A1B2U C6  H9  SING N N 21 
A1B2U C7  H10 SING N N 22 
A1B2U C7  H11 SING N N 23 
A1B2U C8  H13 SING N N 24 
A1B2U C8  H12 SING N N 25 
A1B2U C10 H17 SING N N 26 
A1B2U C10 H16 SING N N 27 
A1B2U C3  H6  SING N N 28 
A1B2U C3  H5  SING N N 29 
A1B2U C2  H4  SING N N 30 
A1B2U C2  H3  SING N N 31 
A1B2U C11 H19 SING N N 32 
A1B2U C11 H18 SING N N 33 
A1B2U C1  H   SING N N 34 
A1B2U N   H1  SING N N 35 
A1B2U N   H2  SING N N 36 
A1B2U C9  H15 SING N N 37 
A1B2U C9  H14 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 
A1B2U SMILES           ACDLabs              14.52   "O=C(N1CCCC(C1)C(N)=O)C1CCSCC1"                                                                           
A1B2U InChI            InChI                1.06    "InChI=1S/C12H20N2O2S/c13-11(15)10-2-1-5-14(8-10)12(16)9-3-6-17-7-4-9/h9-10H,1-8H2,(H2,13,15)/t10-/m0/s1" 
A1B2U InChIKey         InChI                1.06    OJBHGPGRQLLRTQ-JTQLQIEISA-N                                                                               
A1B2U SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)C2CCSCC2"                                                                       
A1B2U SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)C2CCSCC2"                                                                        
A1B2U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)C(=O)C2CCSCC2)C(=O)N"                                                                    
A1B2U SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)C(=O)C2CCSCC2)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 
A1B2U "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide"     
A1B2U "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(thian-4-ylcarbonyl)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 
A1B2U "Create component" 2025-03-21 RCSB 
A1B2U "Initial release"  2025-04-02 RCSB 
# 
