data_A1I4R
# 
_chem_comp.id                                    A1I4R 
_chem_comp.name                                  "(3R)-3-phenylsulfanylpiperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 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                     2025-02-26 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        221.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4R 
_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        9HTK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I4R O2  O1  O 0 1 N N N N N N 22.874 11.082 25.429 -4.479 -1.057 0.129  O2  A1I4R 1  
A1I4R C11 C1  C 0 1 N N N N N N 23.207 12.113 25.968 -3.395 -0.540 -0.036 C11 A1I4R 2  
A1I4R N1  N1  N 0 1 N N N N N N 22.404 13.208 25.815 -2.309 -1.097 0.521  N1  A1I4R 3  
A1I4R C10 C2  C 0 1 N N N N N N 24.412 12.207 26.843 -3.292 0.711  -0.868 C10 A1I4R 4  
A1I4R C9  C3  C 0 1 N N N N N N 24.688 13.577 27.426 -2.107 1.547  -0.374 C9  A1I4R 5  
A1I4R C2  C4  C 0 1 N N R N N N 23.460 14.421 27.593 -0.846 0.677  -0.414 C2  A1I4R 6  
A1I4R C1  C5  C 0 1 N N N N N N 22.595 14.452 26.360 -1.081 -0.575 0.389  C1  A1I4R 7  
A1I4R O1  O2  O 0 1 N N N N N N 22.013 15.425 25.926 -0.142 -1.122 0.926  O1  A1I4R 8  
A1I4R S1  S1  S 0 1 N N N N N N 24.010 16.027 28.188 0.549  1.599  0.290  S1  A1I4R 9  
A1I4R C3  C6  C 0 1 Y N N N N N 22.690 16.627 29.184 1.914  0.516  0.026  C3  A1I4R 10 
A1I4R C8  C7  C 0 1 Y N N N N N 21.538 15.901 29.435 3.187  0.886  0.442  C8  A1I4R 11 
A1I4R C7  C8  C 0 1 Y N N N N N 20.538 16.457 30.213 4.254  0.034  0.233  C7  A1I4R 12 
A1I4R C6  C9  C 0 1 Y N N N N N 20.661 17.755 30.668 4.057  -1.185 -0.389 C6  A1I4R 13 
A1I4R C5  C10 C 0 1 Y N N N N N 21.789 18.495 30.375 2.791  -1.556 -0.805 C5  A1I4R 14 
A1I4R C4  C11 C 0 1 Y N N N N N 22.809 17.930 29.632 1.718  -0.712 -0.594 C4  A1I4R 15 
A1I4R H1  H1  H 0 1 N N N N N N 21.591 13.090 25.245 -2.417 -1.910 1.040  H1  A1I4R 16 
A1I4R H2  H2  H 0 1 N N N N N N 24.280 11.503 27.678 -3.138 0.442  -1.913 H2  A1I4R 17 
A1I4R H3  H3  H 0 1 N N N N N N 25.288 11.909 26.247 -4.211 1.289  -0.771 H3  A1I4R 18 
A1I4R H4  H4  H 0 1 N N N N N N 25.156 13.446 28.413 -1.974 2.413  -1.022 H4  A1I4R 19 
A1I4R H5  H5  H 0 1 N N N N N N 25.384 14.105 26.757 -2.292 1.877  0.648  H5  A1I4R 20 
A1I4R H6  H6  H 0 1 N N N N N N 22.865 14.000 28.417 -0.621 0.408  -1.446 H6  A1I4R 21 
A1I4R H7  H7  H 0 1 N N N N N N 21.421 14.908 29.027 3.342  1.838  0.928  H7  A1I4R 22 
A1I4R H8  H8  H 0 1 N N N N N N 19.662 15.877 30.464 5.244  0.321  0.556  H8  A1I4R 23 
A1I4R H9  H9  H 0 1 N N N N N N 19.869 18.194 31.257 4.893  -1.848 -0.552 H9  A1I4R 24 
A1I4R H10 H10 H 0 1 N N N N N N 21.875 19.513 30.725 2.641  -2.508 -1.291 H10 A1I4R 25 
A1I4R H11 H11 H 0 1 N N N N N N 23.695 18.504 29.402 0.729  -1.005 -0.914 H11 A1I4R 26 
# 
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 
A1I4R O2  C11 DOUB N N 1  
A1I4R N1  C11 SING N N 2  
A1I4R N1  C1  SING N N 3  
A1I4R O1  C1  DOUB N N 4  
A1I4R C11 C10 SING N N 5  
A1I4R C1  C2  SING N N 6  
A1I4R C10 C9  SING N N 7  
A1I4R C9  C2  SING N N 8  
A1I4R C2  S1  SING N N 9  
A1I4R S1  C3  SING N N 10 
A1I4R C3  C8  DOUB Y N 11 
A1I4R C3  C4  SING Y N 12 
A1I4R C8  C7  SING Y N 13 
A1I4R C4  C5  DOUB Y N 14 
A1I4R C7  C6  DOUB Y N 15 
A1I4R C5  C6  SING Y N 16 
A1I4R N1  H1  SING N N 17 
A1I4R C10 H2  SING N N 18 
A1I4R C10 H3  SING N N 19 
A1I4R C9  H4  SING N N 20 
A1I4R C9  H5  SING N N 21 
A1I4R C2  H6  SING N N 22 
A1I4R C8  H7  SING N N 23 
A1I4R C7  H8  SING N N 24 
A1I4R C6  H9  SING N N 25 
A1I4R C5  H10 SING N N 26 
A1I4R C4  H11 SING N N 27 
# 
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 
A1I4R InChI            InChI                1.06  "InChI=1S/C11H11NO2S/c13-10-7-6-9(11(14)12-10)15-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14)/t9-/m1/s1" 
A1I4R InChIKey         InChI                1.06  DVTWEZHTLIJLKO-SECBINFHSA-N                                                                          
A1I4R SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@@H](Sc2ccccc2)C(=O)N1"                                                                     
A1I4R SMILES           CACTVS               3.385 "O=C1CC[CH](Sc2ccccc2)C(=O)N1"                                                                       
A1I4R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S[C@@H]2CCC(=O)NC2=O"                                                                     
A1I4R SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)SC2CCC(=O)NC2=O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1I4R 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{R})-3-phenylsulfanylpiperidine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I4R "Create component" 2025-02-26 PDBE 
A1I4R "Initial release"  2025-10-29 RCSB 
# 
