data_A1IXA
# 
_chem_comp.id                                    A1IXA 
_chem_comp.name                                  "(3S)-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                     2024-12-19 
_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                     A1IXA 
_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 
A1IXA O2  O1  O 0 1 N N N N N N 21.723 16.196 -7.574  -4.479 -1.059 -0.123 O2  A1IXA 1  
A1IXA C11 C1  C 0 1 N N N N N N 22.738 16.866 -7.571  -3.395 -0.542 0.041  C11 A1IXA 2  
A1IXA N1  N1  N 0 1 N N N N N N 23.847 16.428 -8.279  -2.311 -1.095 -0.524 N1  A1IXA 3  
A1IXA C10 C2  C 0 1 N N N N N N 22.872 18.122 -6.774  -3.291 0.711  0.870  C10 A1IXA 4  
A1IXA C9  C3  C 0 1 N N N N N N 23.967 19.052 -7.268  -2.106 1.546  0.373  C9  A1IXA 5  
A1IXA C2  C4  C 0 1 N N S N N N 25.252 18.283 -7.449  -0.845 0.676  0.414  C2  A1IXA 6  
A1IXA C1  C5  C 0 1 N N N N N N 25.080 17.042 -8.304  -1.082 -0.572 -0.395 C1  A1IXA 7  
A1IXA O1  O2  O 0 1 N N N N N N 26.010 16.556 -8.936  -0.145 -1.115 -0.939 O1  A1IXA 8  
A1IXA S1  S1  S 0 1 N N N N N N 26.580 19.394 -8.014  0.549  1.597  -0.291 S1  A1IXA 9  
A1IXA C3  C6  C 0 1 Y N N N N N 26.576 19.910 -9.701  1.914  0.515  -0.026 C3  A1IXA 10 
A1IXA C8  C7  C 0 1 Y N N N N N 27.653 20.720 -10.046 3.187  0.884  -0.442 C8  A1IXA 11 
A1IXA C7  C8  C 0 1 Y N N N N N 27.789 21.198 -11.340 4.254  0.033  -0.233 C7  A1IXA 12 
A1IXA C6  C9  C 0 1 Y N N N N N 26.840 20.879 -12.288 4.057  -1.186 0.390  C6  A1IXA 13 
A1IXA C5  C10 C 0 1 Y N N N N N 25.784 20.054 -11.951 2.791  -1.557 0.806  C5  A1IXA 14 
A1IXA C4  C11 C 0 1 Y N N N N N 25.642 19.571 -10.654 1.721  -0.708 0.606  C4  A1IXA 15 
A1IXA H1  H1  H 0 1 N N N N N N 23.743 15.593 -8.819  -2.420 -1.905 -1.047 H1  A1IXA 16 
A1IXA H2  H2  H 0 1 N N N N N N 21.915 18.662 -6.815  -4.210 1.288  0.773  H2  A1IXA 17 
A1IXA H3  H3  H 0 1 N N N N N N 23.094 17.849 -5.732  -3.138 0.444  1.915  H3  A1IXA 18 
A1IXA H4  H4  H 0 1 N N N N N N 24.123 19.855 -6.532  -2.292 1.873  -0.649 H4  A1IXA 19 
A1IXA H5  H5  H 0 1 N N N N N N 23.666 19.491 -8.231  -1.976 2.415  1.018  H5  A1IXA 20 
A1IXA H6  H6  H 0 1 N N N N N N 25.580 17.951 -6.453  -0.621 0.408  1.446  H6  A1IXA 21 
A1IXA H7  H7  H 0 1 N N N N N N 28.389 20.979 -9.299  3.342  1.835  -0.929 H7  A1IXA 22 
A1IXA H8  H8  H 0 1 N N N N N N 28.634 21.817 -11.604 5.244  0.319  -0.556 H8  A1IXA 23 
A1IXA H9  H9  H 0 1 N N N N N N 26.922 21.273 -13.290 4.893  -1.852 0.549  H9  A1IXA 24 
A1IXA H10 H10 H 0 1 N N N N N N 25.060 19.781 -12.704 2.641  -2.509 1.293  H10 A1IXA 25 
A1IXA H11 H11 H 0 1 N N N N N N 24.807 18.936 -10.397 0.732  -0.999 0.931  H11 A1IXA 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 
A1IXA C6  C5  DOUB Y N 1  
A1IXA C6  C7  SING Y N 2  
A1IXA C5  C4  SING Y N 3  
A1IXA C7  C8  DOUB Y N 4  
A1IXA C4  C3  DOUB Y N 5  
A1IXA C8  C3  SING Y N 6  
A1IXA C3  S1  SING N N 7  
A1IXA O1  C1  DOUB N N 8  
A1IXA C1  N1  SING N N 9  
A1IXA C1  C2  SING N N 10 
A1IXA N1  C11 SING N N 11 
A1IXA S1  C2  SING N N 12 
A1IXA O2  C11 DOUB N N 13 
A1IXA C11 C10 SING N N 14 
A1IXA C2  C9  SING N N 15 
A1IXA C9  C10 SING N N 16 
A1IXA N1  H1  SING N N 17 
A1IXA C10 H2  SING N N 18 
A1IXA C10 H3  SING N N 19 
A1IXA C9  H4  SING N N 20 
A1IXA C9  H5  SING N N 21 
A1IXA C2  H6  SING N N 22 
A1IXA C8  H7  SING N N 23 
A1IXA C7  H8  SING N N 24 
A1IXA C6  H9  SING N N 25 
A1IXA C5  H10 SING N N 26 
A1IXA 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 
A1IXA 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-/m0/s1" 
A1IXA InChIKey         InChI                1.06  DVTWEZHTLIJLKO-VIFPVBQESA-N                                                                          
A1IXA SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@H](Sc2ccccc2)C(=O)N1"                                                                      
A1IXA SMILES           CACTVS               3.385 "O=C1CC[CH](Sc2ccccc2)C(=O)N1"                                                                       
A1IXA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S[C@H]2CCC(=O)NC2=O"                                                                      
A1IXA SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)SC2CCC(=O)NC2=O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IXA 
_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~{S})-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 
A1IXA "Create component" 2024-12-19 PDBE 
A1IXA "Modify name"      2025-02-26 PDBE 
A1IXA "Initial release"  2025-10-29 RCSB 
# 
