data_OD3
# 
_chem_comp.id                                    OD3 
_chem_comp.name                                  1,3-thiazolidine-2,4-dione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H3 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,4-Thiazolidinedione 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-31 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        117.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OD3 
_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        8I67 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
OD3 O1 O1 O 0 1 N N N 23.603 -9.873  42.322 -1.982 -1.281 -0.002 O1 OD3 1  
OD3 C1 C1 C 0 1 N N N 24.753 -9.869  41.948 -0.977 -0.597 -0.001 C1 OD3 2  
OD3 S1 S1 S 0 1 N N N 25.980 -11.036 42.415 -0.917 1.174  0.000  S1 OD3 3  
OD3 C2 C2 C 0 1 N N N 27.280 -9.861  41.977 0.906  1.248  0.000  C2 OD3 4  
OD3 C3 C3 C 0 1 N N N 26.608 -8.688  41.303 1.306  -0.211 -0.001 C3 OD3 5  
OD3 O2 O2 O 0 1 N N N 27.153 -7.652  40.959 2.460  -0.581 -0.001 O2 OD3 6  
OD3 N1 N1 N 0 1 N N N 25.282 -8.970  41.092 0.280  -1.046 0.004  N1 OD3 7  
OD3 H1 H1 H 0 1 N N N 27.998 -10.331 41.289 1.271  1.749  -0.897 H1 OD3 8  
OD3 H2 H2 H 0 1 N N N 27.806 -9.525  42.883 1.272  1.750  0.896  H2 OD3 9  
OD3 H3 H3 H 0 1 N N N 24.749 -8.543  40.361 0.444  -2.001 0.004  H3 OD3 10 
# 
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 
OD3 O2 C3 DOUB N N 1  
OD3 N1 C3 SING N N 2  
OD3 N1 C1 SING N N 3  
OD3 C3 C2 SING N N 4  
OD3 C1 O1 DOUB N N 5  
OD3 C1 S1 SING N N 6  
OD3 C2 S1 SING N N 7  
OD3 C2 H1 SING N N 8  
OD3 C2 H2 SING N N 9  
OD3 N1 H3 SING N N 10 
# 
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 
OD3 InChI            InChI                1.06  "InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)" 
OD3 InChIKey         InChI                1.06  ZOBPZXTWZATXDG-UHFFFAOYSA-N                         
OD3 SMILES_CANONICAL CACTVS               3.385 "O=C1CSC(=O)N1"                                     
OD3 SMILES           CACTVS               3.385 "O=C1CSC(=O)N1"                                     
OD3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C(=O)NC(=O)S1"                                   
OD3 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(=O)NC(=O)S1"                                   
# 
_pdbx_chem_comp_identifier.comp_id           OD3 
_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        1,3-thiazolidine-2,4-dione 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      OD3 
_pdbx_chem_comp_synonyms.name         2,4-Thiazolidinedione 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OD3 "Create component" 2023-01-31 PDBJ 
OD3 "Initial release"  2023-07-12 RCSB 
# 
