data_A1IGQ
# 
_chem_comp.id                                    A1IGQ 
_chem_comp.name                                  "(4R)-4-phenyl-1,2-thiazolidine 1,1-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 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                     2024-07-01 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        197.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGQ 
_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        9FWH 
_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 
A1IGQ N1  N1  N 0 1 N N N N N N -14.049 6.174 -40.189 2.008  0.002  1.355  N1  A1IGQ 1  
A1IGQ C4  C1  C 0 1 Y N N N N N -13.461 7.488 -36.737 -1.526 -0.279 0.049  C4  A1IGQ 2  
A1IGQ C5  C2  C 0 1 Y N N N N N -13.058 6.417 -35.953 -2.472 -1.280 -0.064 C5  A1IGQ 3  
A1IGQ C6  C3  C 0 1 Y N N N N N -12.986 6.535 -34.575 -3.810 -0.956 -0.185 C6  A1IGQ 4  
A1IGQ C7  C4  C 0 1 Y N N N N N -13.359 7.708 -33.964 -4.202 0.369  -0.192 C7  A1IGQ 5  
A1IGQ C8  C5  C 0 1 Y N N N N N -13.805 8.765 -34.720 -3.257 1.371  -0.079 C8  A1IGQ 6  
A1IGQ O1  O1  O 0 1 N N N N N N -12.829 8.098 -41.312 3.141  -1.151 -0.498 O1  A1IGQ 7  
A1IGQ S1  S1  S 0 1 N N N N N N -12.572 6.892 -40.592 2.422  0.052  -0.261 S1  A1IGQ 8  
A1IGQ O2  O2  O 0 1 N N N N N N -11.700 5.929 -41.186 3.019  1.327  -0.452 O2  A1IGQ 9  
A1IGQ C1  C6  C 0 1 N N N N N N -12.121 7.225 -38.901 0.746  -0.019 -1.003 C1  A1IGQ 10 
A1IGQ C2  C7  C 0 1 N N R N N N -13.497 7.365 -38.243 -0.066 -0.632 0.175  C2  A1IGQ 11 
A1IGQ C3  C8  C 0 1 N N N N N N -14.229 6.114 -38.732 0.539  0.014  1.434  C3  A1IGQ 12 
A1IGQ C9  C9  C 0 1 Y N N N N N -13.849 8.660 -36.101 -1.918 1.047  0.041  C9  A1IGQ 13 
A1IGQ H6  H1  H 0 1 N N N N N N -14.072 5.245 -40.559 2.622  -0.033 2.105  H6  A1IGQ 14 
A1IGQ H7  H2  H 0 1 N N N N N N -12.797 5.480 -36.423 -2.165 -2.316 -0.058 H7  A1IGQ 15 
A1IGQ H8  H3  H 0 1 N N N N N N -12.636 5.704 -33.980 -4.549 -1.739 -0.274 H8  A1IGQ 16 
A1IGQ H9  H4  H 0 1 N N N N N N -13.302 7.799 -32.889 -5.248 0.622  -0.288 H9  A1IGQ 17 
A1IGQ H10 H5  H 0 1 N N N N N N -14.121 9.678 -34.238 -3.563 2.406  -0.085 H10 A1IGQ 18 
A1IGQ H2  H6  H 0 1 N N N N N N -11.550 6.392 -38.465 0.384  0.979  -1.253 H2  A1IGQ 19 
A1IGQ H1  H7  H 0 1 N N N N N N -11.538 8.154 -38.816 0.728  -0.672 -1.875 H1  A1IGQ 20 
A1IGQ H3  H8  H 0 1 N N N N N N -13.997 8.251 -38.661 0.064  -1.713 0.206  H3  A1IGQ 21 
A1IGQ H5  H9  H 0 1 N N N N N N -13.776 5.202 -38.315 0.216  -0.541 2.315  H5  A1IGQ 22 
A1IGQ H4  H10 H 0 1 N N N N N N -15.295 6.150 -38.464 0.196  1.045  1.511  H4  A1IGQ 23 
A1IGQ H11 H11 H 0 1 N N N N N N -14.189 9.499 -36.690 -1.179 1.829  0.130  H11 A1IGQ 24 
# 
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 
A1IGQ O1 S1  DOUB N N 1  
A1IGQ S1 O2  DOUB N N 2  
A1IGQ S1 C1  SING N N 3  
A1IGQ C1 C2  SING N N 4  
A1IGQ C2 C3  SING N N 5  
A1IGQ C3 N1  SING N N 6  
A1IGQ C2 C4  SING N N 7  
A1IGQ C4 C5  DOUB Y N 8  
A1IGQ C5 C6  SING Y N 9  
A1IGQ C6 C7  DOUB Y N 10 
A1IGQ C7 C8  SING Y N 11 
A1IGQ C8 C9  DOUB Y N 12 
A1IGQ S1 N1  SING N N 13 
A1IGQ C4 C9  SING Y N 14 
A1IGQ N1 H6  SING N N 15 
A1IGQ C5 H7  SING N N 16 
A1IGQ C6 H8  SING N N 17 
A1IGQ C7 H9  SING N N 18 
A1IGQ C8 H10 SING N N 19 
A1IGQ C1 H2  SING N N 20 
A1IGQ C1 H1  SING N N 21 
A1IGQ C2 H3  SING N N 22 
A1IGQ C3 H5  SING N N 23 
A1IGQ C3 H4  SING N N 24 
A1IGQ C9 H11 SING N N 25 
# 
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 
A1IGQ InChI            InChI                1.06  "InChI=1S/C9H11NO2S/c11-13(12)7-9(6-10-13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-/m0/s1" 
A1IGQ InChIKey         InChI                1.06  CAGITIWEIXFGFH-VIFPVBQESA-N                                                         
A1IGQ SMILES_CANONICAL CACTVS               3.385 "O=[S]1(=O)C[C@@H](CN1)c2ccccc2"                                                    
A1IGQ SMILES           CACTVS               3.385 "O=[S]1(=O)C[CH](CN1)c2ccccc2"                                                      
A1IGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]2CNS(=O)(=O)C2"                                                    
A1IGQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CNS(=O)(=O)C2"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IGQ 
_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        "(4~{R})-4-phenyl-1,2-thiazolidine 1,1-dioxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGQ "Create component" 2024-07-01 PDBE 
A1IGQ "Initial release"  2025-07-09 RCSB 
# 
