data_A1B5O
# 
_chem_comp.id                                    A1B5O 
_chem_comp.name                                  "(1R,2S)-2-(methylsulfanyl)cyclohexyl (3S)-3-carbamoylpiperidine-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H24 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                     2025-03-24 
_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                        300.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5O 
_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        7I7I 
_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 
A1B5O N1  N1  N 0 1 N N N N N N 10.607 15.456 17.116 5.052  1.129  -1.703 N1  A1B5O 1  
A1B5O C4  C1  C 0 1 N N N N N N 4.387  14.928 25.155 -3.918 2.462  0.218  C4  A1B5O 2  
A1B5O C5  C2  C 0 1 N N N N N N 5.524  15.388 24.246 -2.619 1.936  0.832  C5  A1B5O 3  
A1B5O C6  C3  C 0 1 N N R N N N 6.383  14.236 23.758 -2.134 0.722  0.037  C6  A1B5O 4  
A1B5O C7  C4  C 0 1 N N N N N N 7.558  14.920 21.827 0.250  0.736  0.147  C7  A1B5O 5  
A1B5O C8  C5  C 0 1 N N N N N N 9.572  16.285 22.281 1.475  -0.702 1.704  C8  A1B5O 6  
A1B5O C10 C6  C 0 1 N N N N N N 11.048 16.708 20.292 3.759  -1.273 0.870  C10 A1B5O 7  
A1B5O C13 C7  C 0 1 N N N N N N 8.677  16.109 20.023 2.695  0.866  0.140  C13 A1B5O 8  
A1B5O O2  O1  O 0 1 N N N N N N 9.707  17.445 17.621 5.944  -0.121 -0.102 O2  A1B5O 9  
A1B5O C12 C8  C 0 1 N N N N N N 10.117 16.337 17.970 4.949  0.244  -0.692 C12 A1B5O 10 
A1B5O C11 C9  C 0 1 N N S N N N 10.073 15.901 19.426 3.598  -0.293 -0.295 C11 A1B5O 11 
A1B5O C9  C10 C 0 1 N N N N N N 10.994 16.230 21.743 2.392  -1.843 1.252  C9  A1B5O 12 
A1B5O N   N2  N 0 1 N N N N N N 8.639  15.583 21.389 1.430  0.316  0.645  N   A1B5O 13 
A1B5O O1  O2  O 0 1 N N N N N N 6.737  14.419 21.105 0.226  1.578  -0.728 O1  A1B5O 14 
A1B5O O   O3  O 0 1 N N N N N N 7.541  14.858 23.147 -0.901 0.223  0.620  O   A1B5O 15 
A1B5O C1  C11 C 0 1 N N R N N N 6.887  13.377 24.910 -3.200 -0.375 0.079  C1  A1B5O 16 
A1B5O S   S1  S 0 1 N N N N N N 7.833  11.901 24.395 -2.624 -1.813 -0.863 S   A1B5O 17 
A1B5O C   C12 C 0 1 N N N N N N 8.648  12.006 22.713 -3.929 -3.040 -0.572 C   A1B5O 18 
A1B5O C3  C13 C 0 1 N N N N N N 4.903  14.074 26.294 -4.984 1.365  0.261  C3  A1B5O 19 
A1B5O C2  C14 C 0 1 N N N N N N 5.725  12.901 25.774 -4.498 0.152  -0.535 C2  A1B5O 20 
A1B5O H21 H1  H 0 1 N N N N N N 10.656 15.678 16.142 5.921  1.475  -1.958 H21 A1B5O 21 
A1B5O H20 H2  H 0 1 N N N N N N 10.929 14.568 17.444 4.256  1.418  -2.177 H20 A1B5O 22 
A1B5O H11 H3  H 0 1 N N N N N N 3.670  14.340 24.563 -4.263 3.327  0.785  H11 A1B5O 23 
A1B5O H10 H4  H 0 1 N N N N N N 3.881  15.812 25.571 -3.738 2.754  -0.817 H10 A1B5O 24 
A1B5O H13 H5  H 0 1 N N N N N N 5.092  15.900 23.373 -1.860 2.718  0.802  H13 A1B5O 25 
A1B5O H12 H6  H 0 1 N N N N N N 6.160  16.090 24.805 -2.799 1.644  1.867  H12 A1B5O 26 
A1B5O H1  H7  H 0 1 N N N N N N 5.827  13.621 23.035 -1.954 1.014  -0.998 H1  A1B5O 27 
A1B5O H14 H8  H 0 1 N N N N N N 9.262  17.337 22.369 0.472  -1.089 1.883  H14 A1B5O 28 
A1B5O H15 H9  H 0 1 N N N N N N 9.545  15.811 23.273 1.866  -0.261 2.621  H15 A1B5O 29 
A1B5O H18 H10 H 0 1 N N N N N N 10.774 17.772 20.251 4.421  -2.086 0.571  H18 A1B5O 30 
A1B5O H19 H11 H 0 1 N N N N N N 12.069 16.577 19.905 4.188  -0.752 1.726  H19 A1B5O 31 
A1B5O H22 H12 H 0 1 N N N N N N 8.443  17.184 20.039 3.186  1.436  0.928  H22 A1B5O 32 
A1B5O H23 H13 H 0 1 N N N N N N 7.934  15.581 19.407 2.498  1.515  -0.713 H23 A1B5O 33 
A1B5O H2  H14 H 0 1 N N N N N N 10.335 14.835 19.491 3.147  -0.808 -1.143 H2  A1B5O 34 
A1B5O H16 H15 H 0 1 N N N N N N 11.637 16.876 22.359 2.511  -2.559 2.066  H16 A1B5O 35 
A1B5O H17 H16 H 0 1 N N N N N N 11.358 15.193 21.794 1.952  -2.343 0.389  H17 A1B5O 36 
A1B5O H   H17 H 0 1 N N N N N N 7.574  13.973 25.529 -3.379 -0.666 1.114  H   A1B5O 37 
A1B5O H4  H18 H 0 1 N N N N N N 9.186  11.069 22.507 -3.685 -3.962 -1.100 H4  A1B5O 38 
A1B5O H5  H19 H 0 1 N N N N N N 7.879  12.164 21.942 -4.005 -3.243 0.496  H5  A1B5O 39 
A1B5O H3  H20 H 0 1 N N N N N N 9.357  12.847 22.701 -4.880 -2.653 -0.938 H3  A1B5O 40 
A1B5O H9  H21 H 0 1 N N N N N N 4.048  13.687 26.868 -5.163 1.074  1.295  H9  A1B5O 41 
A1B5O H8  H22 H 0 1 N N N N N N 5.534  14.692 26.949 -5.909 1.740  -0.177 H8  A1B5O 42 
A1B5O H7  H23 H 0 1 N N N N N N 5.076  12.248 25.173 -4.319 0.444  -1.569 H7  A1B5O 43 
A1B5O H6  H24 H 0 1 N N N N N N 6.123  12.336 26.629 -5.258 -0.630 -0.504 H6  A1B5O 44 
# 
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 
A1B5O C   S   SING N N 1  
A1B5O S   C1  SING N N 2  
A1B5O C1  C2  SING N N 3  
A1B5O C2  C3  SING N N 4  
A1B5O C3  C4  SING N N 5  
A1B5O C4  C5  SING N N 6  
A1B5O C5  C6  SING N N 7  
A1B5O C1  C6  SING N N 8  
A1B5O C6  O   SING N N 9  
A1B5O O   C7  SING N N 10 
A1B5O O1  C7  DOUB N N 11 
A1B5O C7  N   SING N N 12 
A1B5O N   C8  SING N N 13 
A1B5O C8  C9  SING N N 14 
A1B5O C9  C10 SING N N 15 
A1B5O C10 C11 SING N N 16 
A1B5O C11 C12 SING N N 17 
A1B5O N1  C12 SING N N 18 
A1B5O C12 O2  DOUB N N 19 
A1B5O C13 C11 SING N N 20 
A1B5O N   C13 SING N N 21 
A1B5O N1  H21 SING N N 22 
A1B5O N1  H20 SING N N 23 
A1B5O C4  H11 SING N N 24 
A1B5O C4  H10 SING N N 25 
A1B5O C5  H13 SING N N 26 
A1B5O C5  H12 SING N N 27 
A1B5O C6  H1  SING N N 28 
A1B5O C8  H14 SING N N 29 
A1B5O C8  H15 SING N N 30 
A1B5O C10 H18 SING N N 31 
A1B5O C10 H19 SING N N 32 
A1B5O C13 H22 SING N N 33 
A1B5O C13 H23 SING N N 34 
A1B5O C11 H2  SING N N 35 
A1B5O C9  H16 SING N N 36 
A1B5O C9  H17 SING N N 37 
A1B5O C1  H   SING N N 38 
A1B5O C   H4  SING N N 39 
A1B5O C   H5  SING N N 40 
A1B5O C   H3  SING N N 41 
A1B5O C3  H9  SING N N 42 
A1B5O C3  H8  SING N N 43 
A1B5O C2  H7  SING N N 44 
A1B5O C2  H6  SING N N 45 
# 
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 
A1B5O SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)OC1CCCCC1SC"                                                                                               
A1B5O InChI            InChI                1.06    "InChI=1S/C14H24N2O3S/c1-20-12-7-3-2-6-11(12)19-14(18)16-8-4-5-10(9-16)13(15)17/h10-12H,2-9H2,1H3,(H2,15,17)/t10-,11+,12-/m0/s1" 
A1B5O InChIKey         InChI                1.06    ZIWATAJUDIIRFB-TUAOUCFPSA-N                                                                                                      
A1B5O SMILES_CANONICAL CACTVS               3.385   "CS[C@@H]1CCCC[C@H]1OC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                 
A1B5O SMILES           CACTVS               3.385   "CS[CH]1CCCC[CH]1OC(=O)N2CCC[CH](C2)C(N)=O"                                                                                      
A1B5O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS[C@@H]1CCCC[C@H]1OC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                 
A1B5O SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSC1CCCCC1OC(=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 
A1B5O "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2S)-2-(methylsulfanyl)cyclohexyl (3S)-3-carbamoylpiperidine-1-carboxylate"              
A1B5O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},2~{R})-2-methylsulfanylcyclohexyl] (3~{S})-3-aminocarbonylpiperidine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B5O "Create component" 2025-03-24 RCSB 
A1B5O "Initial release"  2025-04-02 RCSB 
# 
