data_A1IYX
# 
_chem_comp.id                                    A1IYX 
_chem_comp.name                                  "(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-16 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        356.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYX 
_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        9I12 
_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 
A1IYX C10 C1  C 0 1 N N N N N N 16.352 -10.285 -42.502 -1.730 2.280  0.038  C10 A1IYX 1  
A1IYX C01 C2  C 0 1 N N N N N N 15.678 -5.269  -37.456 -4.040 -4.109 -0.983 C01 A1IYX 2  
A1IYX C03 C3  C 0 1 Y N N N N N 16.661 -7.206  -38.442 -4.260 -1.952 -0.006 C03 A1IYX 3  
A1IYX C04 C4  C 0 1 Y N N N N N 17.469 -8.335  -38.318 -4.832 -1.064 0.895  C04 A1IYX 4  
A1IYX C05 C5  C 0 1 Y N N N N N 17.359 -9.363  -39.248 -4.419 0.252  0.925  C05 A1IYX 5  
A1IYX C06 C6  C 0 1 Y N N N N N 16.448 -9.259  -40.300 -3.425 0.690  0.048  C06 A1IYX 6  
A1IYX C07 C7  C 0 1 Y N N N N N 15.629 -8.149  -40.414 -2.852 -0.207 -0.856 C07 A1IYX 7  
A1IYX C08 C8  C 0 1 Y N N N N N 15.743 -7.121  -39.488 -3.267 -1.523 -0.875 C08 A1IYX 8  
A1IYX C12 C9  C 0 1 N N N N N N 16.272 -11.195 -44.934 0.147  3.634  0.014  C12 A1IYX 9  
A1IYX C14 C10 C 0 1 N N N N N N 16.522 -9.655  -45.066 0.876  2.363  -0.049 C14 A1IYX 10 
A1IYX C16 C11 C 0 1 N N N N N N 16.655 -9.143  -46.273 2.220  2.178  -0.102 C16 A1IYX 11 
A1IYX C17 C12 C 0 1 Y N N N N N 16.707 -7.687  -46.722 2.779  0.824  0.006  C17 A1IYX 12 
A1IYX C18 C13 C 0 1 Y N N N N N 16.942 -7.468  -48.075 4.061  0.553  -0.488 C18 A1IYX 13 
A1IYX C19 C14 C 0 1 Y N N N N N 16.997 -6.176  -48.555 4.581  -0.722 -0.383 C19 A1IYX 14 
A1IYX C20 C15 C 0 1 Y N N N N N 16.818 -5.099  -47.694 3.831  -1.736 0.212  C20 A1IYX 15 
A1IYX C22 C16 C 0 1 N N N N N N 16.951 -2.777  -47.237 3.523  -3.980 0.934  C22 A1IYX 16 
A1IYX C23 C17 C 0 1 Y N N N N N 16.582 -5.322  -46.342 2.559  -1.468 0.701  C23 A1IYX 17 
A1IYX C24 C18 C 0 1 Y N N N N N 16.533 -6.621  -45.853 2.034  -0.197 0.607  C24 A1IYX 18 
A1IYX N09 N1  N 0 1 N N N N N N 16.315 -10.348 -41.249 -3.012 1.996  0.075  N09 A1IYX 19 
A1IYX N11 N2  N 0 1 N N N N N N 16.162 -11.566 -43.326 -1.170 3.528  0.057  N11 A1IYX 20 
A1IYX O02 O1  O 0 1 N N N N N N 16.770 -6.153  -37.518 -4.670 -3.248 -0.032 O02 A1IYX 21 
A1IYX O13 O2  O 0 1 N N N N N N 16.163 -11.968 -45.826 0.715  4.710  0.028  O13 A1IYX 22 
A1IYX O21 O3  O 0 1 N N N N N N 16.876 -3.790  -48.202 4.345  -2.989 0.313  O21 A1IYX 23 
A1IYX O25 O4  O 0 1 N N N N N N 17.236 -5.961  -49.915 5.826  -0.990 -0.862 O25 A1IYX 24 
A1IYX S15 S1  S 0 1 N N N N N N 16.579 -8.998  -43.556 -0.391 1.122  -0.038 S15 A1IYX 25 
A1IYX H1  H1  H 0 1 N N N N N N 15.877 -4.492  -36.703 -4.458 -5.112 -0.899 H1  A1IYX 26 
A1IYX H2  H2  H 0 1 N N N N N N 15.532 -4.798  -38.439 -4.213 -3.726 -1.989 H2  A1IYX 27 
A1IYX H3  H3  H 0 1 N N N N N N 14.771 -5.826  -37.178 -2.968 -4.144 -0.787 H3  A1IYX 28 
A1IYX H4  H4  H 0 1 N N N N N N 18.176 -8.411  -37.505 -5.601 -1.404 1.572  H4  A1IYX 29 
A1IYX H5  H5  H 0 1 N N N N N N 17.979 -10.242 -39.156 -4.865 0.942  1.626  H5  A1IYX 30 
A1IYX H6  H6  H 0 1 N N N N N N 14.908 -8.083  -41.216 -2.083 0.127  -1.536 H6  A1IYX 31 
A1IYX H7  H7  H 0 1 N N N N N N 15.115 -6.247  -39.579 -2.825 -2.217 -1.574 H7  A1IYX 32 
A1IYX H8  H8  H 0 1 N N N N N N 16.741 -9.868  -47.069 2.878  3.026  -0.223 H8  A1IYX 33 
A1IYX H10 H10 H 0 1 N N N N N N 17.080 -8.304  -48.745 4.642  1.338  -0.949 H10 A1IYX 34 
A1IYX H11 H11 H 0 1 N N N N N N 16.992 -1.797  -47.735 4.052  -4.933 0.950  H11 A1IYX 35 
A1IYX H12 H12 H 0 1 N N N N N N 16.063 -2.822  -46.589 3.294  -3.674 1.954  H12 A1IYX 36 
A1IYX H13 H13 H 0 1 N N N N N N 17.857 -2.917  -46.629 2.596  -4.088 0.370  H13 A1IYX 37 
A1IYX H14 H14 H 0 1 N N N N N N 16.437 -4.486  -45.673 1.982  -2.257 1.160  H14 A1IYX 38 
A1IYX H15 H15 H 0 1 N N N N N N 16.360 -6.800  -44.802 1.047  0.009  0.993  H15 A1IYX 39 
A1IYX H17 H17 H 0 1 N N N N N N 17.245 -5.028  -50.092 6.532  -0.862 -0.214 H17 A1IYX 40 
A1IYX H9  H9  H 0 1 N N N N N N 15.998 -12.478 -42.951 -1.728 4.320  0.101  H9  A1IYX 41 
# 
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 
A1IYX O25 C19 SING N N 1  
A1IYX C19 C18 DOUB Y N 2  
A1IYX C19 C20 SING Y N 3  
A1IYX O21 C20 SING N N 4  
A1IYX O21 C22 SING N N 5  
A1IYX C18 C17 SING Y N 6  
A1IYX C20 C23 DOUB Y N 7  
A1IYX C17 C16 SING N N 8  
A1IYX C17 C24 DOUB Y N 9  
A1IYX C23 C24 SING Y N 10 
A1IYX C16 C14 DOUB N Z 11 
A1IYX O13 C12 DOUB N N 12 
A1IYX C14 C12 SING N N 13 
A1IYX C14 S15 SING N N 14 
A1IYX C12 N11 SING N N 15 
A1IYX S15 C10 SING N N 16 
A1IYX N11 C10 SING N N 17 
A1IYX C10 N09 DOUB N N 18 
A1IYX N09 C06 SING N N 19 
A1IYX C07 C06 DOUB Y N 20 
A1IYX C07 C08 SING Y N 21 
A1IYX C06 C05 SING Y N 22 
A1IYX C08 C03 DOUB Y N 23 
A1IYX C05 C04 DOUB Y N 24 
A1IYX C03 C04 SING Y N 25 
A1IYX C03 O02 SING N N 26 
A1IYX O02 C01 SING N N 27 
A1IYX C01 H1  SING N N 28 
A1IYX C01 H2  SING N N 29 
A1IYX C01 H3  SING N N 30 
A1IYX C04 H4  SING N N 31 
A1IYX C05 H5  SING N N 32 
A1IYX C07 H6  SING N N 33 
A1IYX C08 H7  SING N N 34 
A1IYX C16 H8  SING N N 35 
A1IYX C18 H10 SING N N 36 
A1IYX C22 H11 SING N N 37 
A1IYX C22 H12 SING N N 38 
A1IYX C22 H13 SING N N 39 
A1IYX C23 H14 SING N N 40 
A1IYX C24 H15 SING N N 41 
A1IYX O25 H17 SING N N 42 
A1IYX N11 H9  SING N N 43 
# 
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 
A1IYX InChI            InChI                1.06  "InChI=1S/C18H16N2O4S/c1-23-13-6-4-12(5-7-13)19-18-20-17(22)16(25-18)10-11-3-8-15(24-2)14(21)9-11/h3-10,21H,1-2H3,(H,19,20,22)/b16-10-" 
A1IYX InChIKey         InChI                1.06  LPLGARBWOKZZFE-YBEGLDIGSA-N                                                                                                             
A1IYX SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N=C2NC(=O)/C(S2)=C/c3ccc(OC)c(O)c3"                                                                                        
A1IYX SMILES           CACTVS               3.385 "COc1ccc(cc1)N=C2NC(=O)C(S2)=Cc3ccc(OC)c(O)c3"                                                                                          
A1IYX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)/N=C\2/NC(=O)/C(=C/c3ccc(c(c3)O)OC)/S2"                                                                                    
A1IYX SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)O)OC)S2"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IYX 
_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        "(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(4-methoxyphenyl)imino-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 
A1IYX "Create component" 2025-01-16 PDBE 
A1IYX "Initial release"  2025-02-26 RCSB 
# 
