data_A1EDZ
# 
_chem_comp.id                                    A1EDZ 
_chem_comp.name                                  "4-oxidanylidene-4-thiophen-2-yl-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-(2-Thenoyl)propionic acid " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-17 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        184.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDZ 
_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        9JYP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EDZ C4  C1  C 0 1 N N N N N N -38.420 13.546 13.673 -0.202 -0.873 -0.001 C4  A1EDZ 1  
A1EDZ C5  C2  C 0 1 Y N N N N N -38.044 14.791 14.345 -1.528 -0.388 -0.002 C5  A1EDZ 2  
A1EDZ C6  C3  C 0 1 Y N N N N N -38.589 15.376 15.461 -2.660 -1.164 -0.002 C6  A1EDZ 3  
A1EDZ C7  C4  C 0 1 Y N N N N N -37.717 16.366 15.975 -3.819 -0.430 -0.002 C7  A1EDZ 4  
A1EDZ C8  C5  C 0 1 Y N N N N N -36.620 16.563 15.213 -3.652 0.899  -0.003 C8  A1EDZ 5  
A1EDZ C1  C6  C 0 1 N N N N N N -41.083 12.525 12.503 3.426  0.282  -0.001 C1  A1EDZ 6  
A1EDZ C2  C7  C 0 1 N N N N N N -40.176 11.754 13.445 2.271  -0.686 -0.000 C2  A1EDZ 7  
A1EDZ C3  C8  C 0 1 N N N N N N -39.396 12.648 14.397 0.954  0.094  -0.002 C3  A1EDZ 8  
A1EDZ O1  O1  O 0 1 N N N N N N -41.650 11.902 11.581 3.218  1.472  -0.002 O1  A1EDZ 9  
A1EDZ O2  O2  O 0 1 N N N N N N -41.220 13.751 12.698 4.687  -0.179 0.000  O2  A1EDZ 10 
A1EDZ O3  O3  O 0 1 N N N N N N -37.955 13.267 12.582 0.007  -2.070 0.005  O3  A1EDZ 11 
A1EDZ S1  S1  S 0 1 Y N N N N N -36.682 15.674 13.769 -1.995 1.307  0.004  S1  A1EDZ 12 
A1EDZ H2  H2  H 0 1 N N N N N N -39.547 15.118 15.887 -2.640 -2.244 -0.002 H2  A1EDZ 13 
A1EDZ H4  H4  H 0 1 N N N N N N -37.910 16.910 16.887 -4.796 -0.891 -0.003 H4  A1EDZ 14 
A1EDZ H6  H6  H 0 1 N N N N N N -35.800 17.210 15.490 -4.459 1.617  -0.004 H6  A1EDZ 15 
A1EDZ H8  H8  H 0 1 N N N N N N -40.795 11.066 14.040 2.322  -1.313 -0.890 H8  A1EDZ 16 
A1EDZ H9  H9  H 0 1 N N N N N N -39.459 11.175 12.844 2.321  -1.312 0.890  H9  A1EDZ 17 
A1EDZ H10 H10 H 0 1 N N N N N N -40.107 13.275 14.955 0.903  0.720  -0.892 H10 A1EDZ 18 
A1EDZ H11 H11 H 0 1 N N N N N N -38.837 12.013 15.100 0.902  0.722  0.888  H11 A1EDZ 19 
A1EDZ H12 H12 H 0 1 N N N N N N -41.809 14.112 12.046 5.395  0.479  -0.000 H12 A1EDZ 20 
# 
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 
A1EDZ O1 C1  DOUB N N 1  
A1EDZ C1 O2  SING N N 2  
A1EDZ C1 C2  SING N N 3  
A1EDZ O3 C4  DOUB N N 4  
A1EDZ C2 C3  SING N N 5  
A1EDZ C4 C5  SING N N 6  
A1EDZ C4 C3  SING N N 7  
A1EDZ S1 C5  SING Y N 8  
A1EDZ S1 C8  SING Y N 9  
A1EDZ C5 C6  DOUB Y N 10 
A1EDZ C8 C7  DOUB Y N 11 
A1EDZ C6 C7  SING Y N 12 
A1EDZ C6 H2  SING N N 13 
A1EDZ C7 H4  SING N N 14 
A1EDZ C8 H6  SING N N 15 
A1EDZ C2 H8  SING N N 16 
A1EDZ C2 H9  SING N N 17 
A1EDZ C3 H10 SING N N 18 
A1EDZ C3 H11 SING N N 19 
A1EDZ O2 H12 SING N N 20 
# 
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 
A1EDZ InChI            InChI                1.06  "InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)" 
A1EDZ InChIKey         InChI                1.06  ULJMYWHLMLRYSO-UHFFFAOYSA-N                                              
A1EDZ SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCC(=O)c1sccc1"                                                   
A1EDZ SMILES           CACTVS               3.385 "OC(=O)CCC(=O)c1sccc1"                                                   
A1EDZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)C(=O)CCC(=O)O"                                                 
A1EDZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)C(=O)CCC(=O)O"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EDZ 
_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-oxidanylidene-4-thiophen-2-yl-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EDZ "Create component" 2024-10-17 PDBC 
A1EDZ "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EDZ 
_pdbx_chem_comp_synonyms.name         "3-(2-Thenoyl)propionic acid " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
