data_A1B3O
# 
_chem_comp.id                                    A1B3O 
_chem_comp.name                                  "1-[(3S)-3-hydroxypiperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N 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                        265.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3O 
_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        7I57 
_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 
A1B3O C4  C1  C 0 1 Y N N N N N 5.451  12.451 25.607 3.800  2.059  0.262  C4  A1B3O 1  
A1B3O C5  C2  C 0 1 Y N N N N N 6.203  13.508 25.136 2.518  2.042  -0.257 C5  A1B3O 2  
A1B3O C6  C3  C 0 1 Y N N N N N 7.312  13.297 24.323 1.862  0.841  -0.442 C6  A1B3O 3  
A1B3O C7  C4  C 0 1 N N N N N N 8.195  14.477 23.985 0.465  0.824  -1.007 C7  A1B3O 4  
A1B3O C8  C5  C 0 1 N N N N N N 8.128  14.827 22.513 -0.533 0.782  0.121  C8  A1B3O 5  
A1B3O C10 C6  C 0 1 N N N N N N 11.456 16.495 21.827 -3.286 -0.405 -1.742 C10 A1B3O 6  
A1B3O C13 C7  C 0 1 N N N N N N 8.836  16.485 20.940 -2.838 0.719  0.942  C13 A1B3O 7  
A1B3O O   O1  O 0 1 N N N N N N 7.240  14.429 21.774 -0.147 0.767  1.271  O   A1B3O 8  
A1B3O N   N1  N 0 1 N N N N N N 9.124  15.612 22.076 -1.853 0.760  -0.147 N   A1B3O 9  
A1B3O C12 C8  C 0 1 N N S N N N 9.839  16.229 19.846 -3.783 -0.463 0.708  C12 A1B3O 10 
A1B3O O1  O2  O 0 1 N N N N N N 9.495  17.018 18.716 -4.823 -0.444 1.688  O1  A1B3O 11 
A1B3O C11 C9  C 0 1 N N N N N N 11.251 16.558 20.312 -4.397 -0.352 -0.690 C11 A1B3O 12 
A1B3O C9  C10 C 0 1 N N N N N N 10.521 15.518 22.542 -2.335 0.778  -1.535 C9  A1B3O 13 
A1B3O C1  C11 C 0 1 Y N N N N N 7.616  11.985 23.938 2.493  -0.352 -0.108 C1  A1B3O 14 
A1B3O S   S1  S 0 1 N N N N N N 8.940  11.788 22.781 1.657  -1.886 -0.338 S   A1B3O 15 
A1B3O C   C12 C 0 1 N N N N N N 9.321  10.058 22.808 2.873  -3.103 0.241  C   A1B3O 16 
A1B3O C3  C13 C 0 1 Y N N N N N 5.777  11.168 25.257 4.432  0.873  0.591  C3  A1B3O 17 
A1B3O C2  C14 C 0 1 Y N N N N N 6.850  10.923 24.411 3.781  -0.331 0.412  C2  A1B3O 18 
A1B3O H6  H1  H 0 1 N N N N N N 4.605  12.636 26.252 4.311  3.000  0.406  H6  A1B3O 19 
A1B3O H7  H2  H 0 1 N N N N N N 5.926  14.517 25.403 2.029  2.969  -0.516 H7  A1B3O 20 
A1B3O H8  H3  H 0 1 N N N N N N 7.867  15.347 24.573 0.303  1.722  -1.603 H8  A1B3O 21 
A1B3O H9  H4  H 0 1 N N N N N N 9.235  14.230 24.245 0.339  -0.057 -1.637 H9  A1B3O 22 
A1B3O H12 H5  H 0 1 N N N N N N 11.288 17.500 22.241 -2.733 -1.339 -1.640 H12 A1B3O 23 
A1B3O H13 H6  H 0 1 N N N N N N 12.494 16.187 22.023 -3.726 -0.350 -2.738 H13 A1B3O 24 
A1B3O H17 H7  H 0 1 N N N N N N 8.901  17.536 21.259 -2.324 0.592  1.895  H17 A1B3O 25 
A1B3O H18 H8  H 0 1 N N N N N N 7.823  16.277 20.565 -3.408 1.648  0.955  H18 A1B3O 26 
A1B3O H   H9  H 0 1 N N N N N N 9.802  15.162 19.579 -3.226 -1.396 0.787  H   A1B3O 27 
A1B3O H16 H10 H 0 1 N N N N N N 8.613  16.803 18.436 -4.505 -0.510 2.599  H16 A1B3O 28 
A1B3O H14 H11 H 0 1 N N N N N N 11.494 17.577 19.976 -4.933 0.593  -0.777 H14 A1B3O 29 
A1B3O H15 H12 H 0 1 N N N N N N 11.942 15.842 19.843 -5.089 -1.178 -0.850 H15 A1B3O 30 
A1B3O H10 H13 H 0 1 N N N N N N 10.546 15.734 23.620 -1.489 0.690  -2.217 H10 A1B3O 31 
A1B3O H11 H14 H 0 1 N N N N N N 10.882 14.494 22.365 -2.865 1.711  -1.726 H11 A1B3O 32 
A1B3O H2  H15 H 0 1 N N N N N N 10.144 9.852  22.107 2.457  -4.106 0.143  H2  A1B3O 33 
A1B3O H1  H16 H 0 1 N N N N N N 9.623  9.765  23.824 3.779  -3.025 -0.360 H1  A1B3O 34 
A1B3O H3  H17 H 0 1 N N N N N N 8.432  9.482  22.510 3.112  -2.908 1.286  H3  A1B3O 35 
A1B3O H5  H18 H 0 1 N N N N N N 5.196  10.342 25.641 5.434  0.891  0.995  H5  A1B3O 36 
A1B3O H4  H19 H 0 1 N N N N N N 7.090  9.911  24.120 4.273  -1.256 0.673  H4  A1B3O 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 
A1B3O C   S   SING N N 1  
A1B3O S   C1  SING N N 2  
A1B3O C1  C2  DOUB Y N 3  
A1B3O C2  C3  SING Y N 4  
A1B3O C3  C4  DOUB Y N 5  
A1B3O C4  C5  SING Y N 6  
A1B3O C5  C6  DOUB Y N 7  
A1B3O C1  C6  SING Y N 8  
A1B3O C6  C7  SING N N 9  
A1B3O C7  C8  SING N N 10 
A1B3O C8  O   DOUB N N 11 
A1B3O N   C8  SING N N 12 
A1B3O N   C9  SING N N 13 
A1B3O C9  C10 SING N N 14 
A1B3O C10 C11 SING N N 15 
A1B3O C11 C12 SING N N 16 
A1B3O O1  C12 SING N N 17 
A1B3O C12 C13 SING N N 18 
A1B3O C13 N   SING N N 19 
A1B3O C4  H6  SING N N 20 
A1B3O C5  H7  SING N N 21 
A1B3O C7  H8  SING N N 22 
A1B3O C7  H9  SING N N 23 
A1B3O C10 H12 SING N N 24 
A1B3O C10 H13 SING N N 25 
A1B3O C13 H17 SING N N 26 
A1B3O C13 H18 SING N N 27 
A1B3O C12 H   SING N N 28 
A1B3O O1  H16 SING N N 29 
A1B3O C11 H14 SING N N 30 
A1B3O C11 H15 SING N N 31 
A1B3O C9  H10 SING N N 32 
A1B3O C9  H11 SING N N 33 
A1B3O C   H2  SING N N 34 
A1B3O C   H1  SING N N 35 
A1B3O C   H3  SING N N 36 
A1B3O C3  H5  SING N N 37 
A1B3O C2  H4  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 
A1B3O SMILES           ACDLabs              14.52   "OC1CCCN(C1)C(=O)Cc1ccccc1SC"                                                                                       
A1B3O InChI            InChI                1.06    "InChI=1S/C14H19NO2S/c1-18-13-7-3-2-5-11(13)9-14(17)15-8-4-6-12(16)10-15/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m0/s1" 
A1B3O InChIKey         InChI                1.06    IIOAYFHECFIEIZ-LBPRGKRZSA-N                                                                                         
A1B3O SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@H](O)C2"                                                                                   
A1B3O SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[CH](O)C2"                                                                                    
A1B3O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)O"                                                                                  
A1B3O SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC(C2)O"                                                                                       
# 
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 
A1B3O "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3S)-3-hydroxypiperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
A1B3O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2-methylsulfanylphenyl)-1-[(3~{S})-3-oxidanylpiperidin-1-yl]ethanone"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3O "Create component" 2025-03-21 RCSB 
A1B3O "Initial release"  2025-04-02 RCSB 
# 
