data_A1B3R
# 
_chem_comp.id                                    A1B3R 
_chem_comp.name                                  "1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 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                        293.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3R 
_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        7I5A 
_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 
A1B3R C4  C1  C 0 1 Y N N N N N 7.340  10.308 26.438 4.284  0.628  2.002  C4  A1B3R 1  
A1B3R C5  C2  C 0 1 Y N N N N N 8.298  11.277 26.190 3.131  1.246  1.552  C5  A1B3R 2  
A1B3R C6  C3  C 0 1 Y N N N N N 9.328  11.058 25.287 2.480  0.766  0.433  C6  A1B3R 3  
A1B3R C7  C4  C 0 1 N N N N N N 10.302 12.177 24.973 1.224  1.440  -0.056 C7  A1B3R 4  
A1B3R C8  C5  C 0 1 N N N N N N 9.966  12.884 23.672 0.021  0.729  0.506  C8  A1B3R 5  
A1B3R C10 C6  C 0 1 N N N N N N 13.135 14.247 22.713 -2.349 1.922  -1.823 C10 A1B3R 6  
A1B3R C13 C7  C 0 1 N N N N N N 10.978 14.670 19.510 -4.625 -0.494 0.132  C13 A1B3R 7  
A1B3R C15 C8  C 0 1 N N N N N N 10.357 14.486 21.947 -2.403 0.476  0.741  C15 A1B3R 8  
A1B3R O   O1  O 0 1 N N N N N N 8.974  12.545 23.068 0.168  -0.231 1.232  O   A1B3R 9  
A1B3R N   N1  N 0 1 N N N N N N 10.765 13.873 23.208 -1.219 1.159  0.201  N   A1B3R 10 
A1B3R C12 C9  C 0 1 N N R N N N 11.395 14.157 20.885 -3.327 0.097  -0.420 C12 A1B3R 11 
A1B3R C14 C10 C 0 1 N N N N N N 12.013 14.319 18.466 -4.321 -1.810 0.852  C14 A1B3R 12 
A1B3R O1  O2  O 0 1 N N N N N N 11.666 14.863 17.186 -5.534 -2.362 1.367  O1  A1B3R 13 
A1B3R C11 C11 C 0 1 N N N N N N 12.737 14.724 21.320 -3.644 1.348  -1.243 C11 A1B3R 14 
A1B3R C9  C12 C 0 1 N N N N N N 12.022 14.428 23.705 -1.414 2.321  -0.677 C9  A1B3R 15 
A1B3R C1  C13 C 0 1 Y N N N N N 9.383  9.806  24.661 2.986  -0.338 -0.243 C1  A1B3R 16 
A1B3R S   S1  S 0 1 N N N N N N 10.693 9.595  23.510 2.155  -0.957 -1.668 S   A1B3R 17 
A1B3R C   C14 C 0 1 N N N N N N 10.660 7.781  23.160 3.184  -2.369 -2.158 C   A1B3R 18 
A1B3R C3  C15 C 0 1 Y N N N N N 7.405  9.092  25.815 4.792  -0.469 1.330  C3  A1B3R 19 
A1B3R C2  C16 C 0 1 Y N N N N N 8.430  8.827  24.928 4.144  -0.957 0.212  C2  A1B3R 20 
A1B3R H6  H1  H 0 1 N N N N N N 6.536  10.514 27.129 4.791  1.005  2.878  H6  A1B3R 21 
A1B3R H7  H2  H 0 1 N N N N N N 8.242  12.222 26.710 2.739  2.104  2.078  H7  A1B3R 22 
A1B3R H8  H3  H 0 1 N N N N N N 10.274 12.911 25.792 1.218  2.480  0.272  H8  A1B3R 23 
A1B3R H9  H4  H 0 1 N N N N N N 11.314 11.754 24.895 1.193  1.403  -1.145 H9  A1B3R 24 
A1B3R H12 H5  H 0 1 N N N N N N 14.009 14.823 23.050 -1.864 1.169  -2.443 H12 A1B3R 25 
A1B3R H13 H6  H 0 1 N N N N N N 13.397 13.180 22.662 -2.579 2.799  -2.428 H13 A1B3R 26 
A1B3R H17 H7  H 0 1 N N N N N N 10.017 14.213 19.232 -5.075 0.208  0.833  H17 A1B3R 27 
A1B3R H16 H8  H 0 1 N N N N N N 10.866 15.763 19.552 -5.318 -0.681 -0.689 H16 A1B3R 28 
A1B3R H21 H9  H 0 1 N N N N N N 10.288 15.577 22.071 -2.094 -0.426 1.271  H21 A1B3R 29 
A1B3R H22 H10 H 0 1 N N N N N N 9.377  14.089 21.642 -2.928 1.141  1.427  H22 A1B3R 30 
A1B3R H   H11 H 0 1 N N N N N N 11.489 13.063 20.826 -2.832 -0.639 -1.054 H   A1B3R 31 
A1B3R H18 H12 H 0 1 N N N N N N 12.987 14.725 18.776 -3.871 -2.512 0.150  H18 A1B3R 32 
A1B3R H19 H13 H 0 1 N N N N N N 12.082 13.224 18.383 -3.629 -1.623 1.673  H19 A1B3R 33 
A1B3R H20 H14 H 0 1 N N N N N N 12.332 14.628 16.550 -5.416 -3.199 1.837  H20 A1B3R 34 
A1B3R H14 H15 H 0 1 N N N N N N 12.673 15.822 21.325 -4.117 2.093  -0.603 H14 A1B3R 35 
A1B3R H15 H16 H 0 1 N N N N N N 13.507 14.405 20.602 -4.321 1.086  -2.056 H15 A1B3R 36 
A1B3R H11 H17 H 0 1 N N N N N N 11.887 15.502 23.898 -0.453 2.637  -1.083 H11 A1B3R 37 
A1B3R H10 H18 H 0 1 N N N N N N 12.292 13.918 24.642 -1.860 3.138  -0.109 H10 A1B3R 38 
A1B3R H2  H19 H 0 1 N N N N N N 11.452 7.532  22.439 2.758  -2.838 -3.046 H2  A1B3R 39 
A1B3R H1  H20 H 0 1 N N N N N N 10.826 7.224  24.094 4.194  -2.024 -2.379 H1  A1B3R 40 
A1B3R H3  H21 H 0 1 N N N N N N 9.681  7.507  22.739 3.217  -3.094 -1.345 H3  A1B3R 41 
A1B3R H5  H22 H 0 1 N N N N N N 6.656  8.340  26.016 5.693  -0.948 1.683  H5  A1B3R 42 
A1B3R H4  H23 H 0 1 N N N N N N 8.492  7.864  24.443 4.539  -1.815 -0.310 H4  A1B3R 43 
# 
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 
A1B3R C   S   SING N N 1  
A1B3R S   C1  SING N N 2  
A1B3R C1  C2  DOUB Y N 3  
A1B3R C2  C3  SING Y N 4  
A1B3R C3  C4  DOUB Y N 5  
A1B3R C4  C5  SING Y N 6  
A1B3R C5  C6  DOUB Y N 7  
A1B3R C1  C6  SING Y N 8  
A1B3R C6  C7  SING N N 9  
A1B3R C7  C8  SING N N 10 
A1B3R C8  O   DOUB N N 11 
A1B3R N   C8  SING N N 12 
A1B3R N   C9  SING N N 13 
A1B3R C9  C10 SING N N 14 
A1B3R C10 C11 SING N N 15 
A1B3R C11 C12 SING N N 16 
A1B3R C13 C12 SING N N 17 
A1B3R C14 C13 SING N N 18 
A1B3R O1  C14 SING N N 19 
A1B3R C12 C15 SING N N 20 
A1B3R C15 N   SING N N 21 
A1B3R C4  H6  SING N N 22 
A1B3R C5  H7  SING N N 23 
A1B3R C7  H8  SING N N 24 
A1B3R C7  H9  SING N N 25 
A1B3R C10 H12 SING N N 26 
A1B3R C10 H13 SING N N 27 
A1B3R C13 H17 SING N N 28 
A1B3R C13 H16 SING N N 29 
A1B3R C15 H21 SING N N 30 
A1B3R C15 H22 SING N N 31 
A1B3R C12 H   SING N N 32 
A1B3R C14 H18 SING N N 33 
A1B3R C14 H19 SING N N 34 
A1B3R O1  H20 SING N N 35 
A1B3R C11 H14 SING N N 36 
A1B3R C11 H15 SING N N 37 
A1B3R C9  H11 SING N N 38 
A1B3R C9  H10 SING N N 39 
A1B3R C   H2  SING N N 40 
A1B3R C   H1  SING N N 41 
A1B3R C   H3  SING N N 42 
A1B3R C3  H5  SING N N 43 
A1B3R C2  H4  SING N N 44 
# 
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 
A1B3R SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CCCC(CCO)C1"                                                                                           
A1B3R InChI            InChI                1.06    "InChI=1S/C16H23NO2S/c1-20-15-7-3-2-6-14(15)11-16(19)17-9-4-5-13(12-17)8-10-18/h2-3,6-7,13,18H,4-5,8-12H2,1H3/t13-/m1/s1" 
A1B3R InChIKey         InChI                1.06    PSOHAIREGZLFPX-CYBMUJFWSA-N                                                                                               
A1B3R SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@H](CCO)C2"                                                                                       
A1B3R SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[CH](CCO)C2"                                                                                        
A1B3R SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)CCO"                                                                                      
A1B3R SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC(C2)CCO"                                                                                           
# 
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 
A1B3R "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
A1B3R "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{R})-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)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 
A1B3R "Create component" 2025-03-21 RCSB 
A1B3R "Initial release"  2025-04-02 RCSB 
# 
