data_A1AW0
# 
_chem_comp.id                                    A1AW0 
_chem_comp.name                                  3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        161.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW0 
_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        7HA3 
_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 
A1AW0 C1  C1 C 0 1 N N N N N N 1.597 -13.597 -24.671 0.071  -2.643 -0.855 C1  A1AW0 1  
A1AW0 C2  C2 C 0 1 N N N N N N 2.744 -14.504 -24.358 -0.030 -1.894 0.476  C2  A1AW0 2  
A1AW0 C3  C3 C 0 1 N N N N N N 4.489 -12.720 -23.799 -1.552 -0.060 0.139  C3  A1AW0 3  
A1AW0 C4  C4 C 0 1 N N N N N N 5.970 -12.412 -23.832 -1.685 1.425  -0.123 C4  A1AW0 4  
A1AW0 C5  C5 C 0 1 N N N N N N 5.150 -14.595 -25.019 0.723  0.368  0.073  C5  A1AW0 5  
A1AW0 N1  N1 N 0 1 N N N N N N 4.143 -13.959 -24.353 -0.300 -0.477 0.220  N1  A1AW0 6  
A1AW0 O1  O1 O 0 1 N N N N N N 3.689 -11.973 -23.275 -2.506 -0.797 0.267  O1  A1AW0 7  
A1AW0 S1  S1 S 0 1 N N N N N N 6.673 -13.799 -24.734 0.050  1.982  -0.217 S1  A1AW0 8  
A1AW0 S2  S2 S 0 1 N N N N N N 4.997 -15.979 -25.899 2.385  -0.034 0.153  S2  A1AW0 9  
A1AW0 H12 H1 H 0 1 N N N N N N 0.657 -14.166 -24.628 0.881  -2.220 -1.449 H12 A1AW0 10 
A1AW0 H13 H2 H 0 1 N N N N N N 1.565 -12.780 -23.936 0.271  -3.697 -0.664 H13 A1AW0 11 
A1AW0 H11 H3 H 0 1 N N N N N N 1.726 -13.178 -25.680 -0.869 -2.544 -1.399 H11 A1AW0 12 
A1AW0 H23 H4 H 0 1 N N N N N N 2.559 -14.918 -23.356 -0.840 -2.317 1.070  H23 A1AW0 13 
A1AW0 H22 H5 H 0 1 N N N N N N 2.720 -15.316 -25.100 0.909  -1.993 1.020  H22 A1AW0 14 
A1AW0 H42 H6 H 0 1 N N N N N N 6.162 -11.465 -24.357 -2.200 1.606  -1.066 H42 A1AW0 15 
A1AW0 H43 H7 H 0 1 N N N N N N 6.382 -12.357 -22.814 -2.203 1.916  0.701  H43 A1AW0 16 
# 
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 
A1AW0 C1 C2  SING N N 1  
A1AW0 C2 N1  SING N N 2  
A1AW0 N1 C3  SING N N 3  
A1AW0 N1 C5  SING N N 4  
A1AW0 C3 O1  DOUB N N 5  
A1AW0 C3 C4  SING N N 6  
A1AW0 C4 S1  SING N N 7  
A1AW0 S1 C5  SING N N 8  
A1AW0 C5 S2  DOUB N N 9  
A1AW0 C1 H12 SING N N 10 
A1AW0 C1 H13 SING N N 11 
A1AW0 C1 H11 SING N N 12 
A1AW0 C2 H23 SING N N 13 
A1AW0 C2 H22 SING N N 14 
A1AW0 C4 H42 SING N N 15 
A1AW0 C4 H43 SING N N 16 
# 
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 
A1AW0 SMILES           ACDLabs              12.01 "S=C1SCC(=O)N1CC"                                   
A1AW0 InChI            InChI                1.06  "InChI=1S/C5H7NOS2/c1-2-6-4(7)3-9-5(6)8/h2-3H2,1H3" 
A1AW0 InChIKey         InChI                1.06  UPCYEFFISUGBRW-UHFFFAOYSA-N                         
A1AW0 SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)CSC1=S"                                   
A1AW0 SMILES           CACTVS               3.385 "CCN1C(=O)CSC1=S"                                   
A1AW0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C(=O)CSC1=S"                                   
A1AW0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(=O)CSC1=S"                                   
# 
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 
A1AW0 "SYSTEMATIC NAME" ACDLabs              12.01 3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one 
A1AW0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AW0 "Create component" 2024-07-10 RCSB 
A1AW0 "Initial release"  2025-03-26 RCSB 
# 
