data_A1IYW
# 
_chem_comp.id                                    A1IYW 
_chem_comp.name                                  "(2~{Z},5~{Z})-2-(3-hydroxyphenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 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                        342.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYW 
_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        9I11 
_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 
A1IYW C21 C1  C 0 1 Y N N N N N 17.202 -7.363  -38.305 3.995  -2.750 0.641  C21 A1IYW 1  
A1IYW C15 C2  C 0 1 N N N N N N 16.402 -11.141 -44.835 0.429  3.347  -0.207 C15 A1IYW 2  
A1IYW C10 C3  C 0 1 N N N N N N 16.918 -9.163  -46.177 -1.831 2.203  -0.099 C10 A1IYW 3  
A1IYW C13 C4  C 0 1 N N N N N N 16.533 -10.255 -42.415 2.096  1.758  0.026  C13 A1IYW 4  
A1IYW C01 C5  C 0 1 N N N N N N 17.467 -2.787  -47.189 -3.925 -3.798 -0.632 C01 A1IYW 5  
A1IYW C03 C6  C 0 1 Y N N N N N 17.167 -5.145  -47.643 -3.957 -1.470 -0.155 C03 A1IYW 6  
A1IYW C04 C7  C 0 1 Y N N N N N 17.344 -6.235  -48.503 -4.588 -0.310 0.292  C04 A1IYW 7  
A1IYW C06 C8  C 0 1 Y N N N N N 17.262 -7.539  -48.037 -3.901 0.888  0.312  C06 A1IYW 8  
A1IYW C07 C9  C 0 1 Y N N N N N 17.000 -7.742  -46.636 -2.568 0.933  -0.117 C07 A1IYW 9  
A1IYW C08 C10 C 0 1 Y N N N N N 16.815 -6.663  -45.771 -1.942 -0.236 -0.565 C08 A1IYW 10 
A1IYW C09 C11 C 0 1 Y N N N N N 16.906 -5.355  -46.248 -2.636 -1.426 -0.581 C09 A1IYW 11 
A1IYW C11 C12 C 0 1 N N N N N N 16.761 -9.617  -44.957 -0.474 2.200  -0.075 C11 A1IYW 12 
A1IYW C18 C13 C 0 1 Y N N N N N 16.697 -9.313  -40.197 3.548  -0.037 0.280  C18 A1IYW 13 
A1IYW C19 C14 C 0 1 Y N N N N N 17.798 -9.440  -39.315 4.516  -0.692 -0.484 C19 A1IYW 14 
A1IYW C20 C15 C 0 1 Y N N N N N 18.042 -8.448  -38.383 4.735  -2.047 -0.301 C20 A1IYW 15 
A1IYW C22 C16 C 0 1 Y N N N N N 16.105 -7.251  -39.163 3.033  -2.103 1.396  C22 A1IYW 16 
A1IYW C23 C17 C 0 1 Y N N N N N 15.864 -8.263  -40.131 2.805  -0.754 1.221  C23 A1IYW 17 
A1IYW N14 N1  N 0 1 N N N N N N 16.267 -11.504 -43.241 1.719  3.062  -0.148 N14 A1IYW 18 
A1IYW N17 N2  N 0 1 N N N N N N 16.471 -10.396 -41.185 3.326  1.302  0.105  N17 A1IYW 19 
A1IYW O02 O1  O 0 1 N N N N N N 17.248 -3.826  -48.175 -4.634 -2.647 -0.168 O02 A1IYW 20 
A1IYW O05 O2  O 0 1 N N N N N N 17.616 -5.987  -49.895 -5.882 -0.357 0.708  O05 A1IYW 21 
A1IYW O16 O3  O 0 1 N N N N N N 16.229 -11.919 -45.746 0.020  4.483  -0.364 O16 A1IYW 22 
A1IYW O24 O4  O 0 1 N N N N N N 19.150 -8.577  -37.529 5.674  -2.689 -1.043 O24 A1IYW 23 
A1IYW S12 S1  S 0 1 N N N N N N 16.877 -8.942  -43.442 0.605  0.805  0.122  S12 A1IYW 24 
A1IYW H1  H1  H 0 1 N N N N N N 17.391 -6.591  -37.574 4.168  -3.807 0.782  H1  A1IYW 25 
A1IYW H2  H2  H 0 1 N N N N N N 16.999 -9.912  -46.951 -2.369 3.139  -0.105 H2  A1IYW 26 
A1IYW H3  H3  H 0 1 N N N N N N 17.515 -1.809  -47.690 -3.602 -3.635 -1.660 H3  A1IYW 27 
A1IYW H4  H4  H 0 1 N N N N N N 16.638 -2.788  -46.466 -3.054 -3.968 0.000  H4  A1IYW 28 
A1IYW H5  H5  H 0 1 N N N N N N 18.414 -2.976  -46.662 -4.580 -4.669 -0.591 H5  A1IYW 29 
A1IYW H6  H6  H 0 1 N N N N N N 17.391 -8.377  -48.706 -4.389 1.787  0.658  H6  A1IYW 30 
A1IYW H7  H7  H 0 1 N N N N N N 16.600 -6.841  -44.728 -0.915 -0.206 -0.897 H7  A1IYW 31 
A1IYW H8  H8  H 0 1 N N N N N N 16.782 -4.516  -45.579 -2.152 -2.328 -0.927 H8  A1IYW 32 
A1IYW H9  H9  H 0 1 N N N N N N 18.442 -10.305 -39.370 5.093  -0.144 -1.213 H9  A1IYW 33 
A1IYW H10 H10 H 0 1 N N N N N N 15.444 -6.400  -39.091 2.458  -2.657 2.123  H10 A1IYW 34 
A1IYW H11 H11 H 0 1 N N N N N N 15.023 -8.188  -40.804 2.056  -0.251 1.815  H11 A1IYW 35 
A1IYW H13 H13 H 0 1 N N N N N N 17.640 -5.050  -50.051 -6.527 -0.202 0.005  H13 A1IYW 36 
A1IYW H14 H14 H 0 1 N N N N N N 19.191 -7.827  -36.947 6.555  -2.694 -0.644 H14 A1IYW 37 
A1IYW H12 H12 H 0 1 N N N N N N 16.045 -12.406 -42.870 2.384  3.763  -0.227 H12 A1IYW 38 
# 
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 
A1IYW O05 C04 SING N N 1  
A1IYW C04 C06 DOUB Y N 2  
A1IYW C04 C03 SING Y N 3  
A1IYW O02 C03 SING N N 4  
A1IYW O02 C01 SING N N 5  
A1IYW C06 C07 SING Y N 6  
A1IYW C03 C09 DOUB Y N 7  
A1IYW C07 C10 SING N N 8  
A1IYW C07 C08 DOUB Y N 9  
A1IYW C09 C08 SING Y N 10 
A1IYW C10 C11 DOUB N Z 11 
A1IYW O16 C15 DOUB N N 12 
A1IYW C11 C15 SING N N 13 
A1IYW C11 S12 SING N N 14 
A1IYW C15 N14 SING N N 15 
A1IYW S12 C13 SING N N 16 
A1IYW N14 C13 SING N N 17 
A1IYW C13 N17 DOUB N N 18 
A1IYW N17 C18 SING N N 19 
A1IYW C18 C23 DOUB Y N 20 
A1IYW C18 C19 SING Y N 21 
A1IYW C23 C22 SING Y N 22 
A1IYW C19 C20 DOUB Y N 23 
A1IYW C22 C21 DOUB Y N 24 
A1IYW C20 C21 SING Y N 25 
A1IYW C20 O24 SING N N 26 
A1IYW C21 H1  SING N N 27 
A1IYW C10 H2  SING N N 28 
A1IYW C01 H3  SING N N 29 
A1IYW C01 H4  SING N N 30 
A1IYW C01 H5  SING N N 31 
A1IYW C06 H6  SING N N 32 
A1IYW C08 H7  SING N N 33 
A1IYW C09 H8  SING N N 34 
A1IYW C19 H9  SING N N 35 
A1IYW C22 H10 SING N N 36 
A1IYW C23 H11 SING N N 37 
A1IYW O05 H13 SING N N 38 
A1IYW O24 H14 SING N N 39 
A1IYW N14 H12 SING N N 40 
# 
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 
A1IYW InChI            InChI                1.06  "InChI=1S/C17H14N2O4S/c1-23-14-6-5-10(7-13(14)21)8-15-16(22)19-17(24-15)18-11-3-2-4-12(20)9-11/h2-9,20-21H,1H3,(H,18,19,22)/b15-8-" 
A1IYW InChIKey         InChI                1.06  RCLXDDAOPBWZNU-NVNXTCNLSA-N                                                                                                         
A1IYW SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3cccc(O)c3"                                                                                        
A1IYW SMILES           CACTVS               3.385 "COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3cccc(O)c3"                                                                                           
A1IYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)/C=C\2/C(=O)N/C(=N/c3cccc(c3)O)/S2"                                                                                   
A1IYW SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)C=C2C(=O)NC(=Nc3cccc(c3)O)S2"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IYW 
_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})-2-(3-hydroxyphenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-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 
A1IYW "Create component" 2025-01-16 PDBE 
A1IYW "Initial release"  2025-02-26 RCSB 
# 
