data_A1IYZ
# 
_chem_comp.id                                    A1IYZ 
_chem_comp.name                                  "(2~{Z},5~{Z})-2-(3-chlorophenyl)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 H13 Cl N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CGP 53820" 
_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                        360.815 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYZ 
_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        9I17 
_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 
A1IYZ C13  C1  C  0 1 N N N N N N 16.254 -10.215 -42.439 -1.557 2.098  -0.077 C13  A1IYZ 1  
A1IYZ C15  C2  C  0 1 N N N N N N 16.229 -11.212 -44.836 0.262  3.485  0.271  C15  A1IYZ 2  
A1IYZ C18  C3  C  0 1 Y N N N N N 16.301 -9.174  -40.270 -3.185 0.482  -0.449 C18  A1IYZ 3  
A1IYZ C19  C4  C  0 1 Y N N N N N 17.281 -9.267  -39.274 -4.251 -0.087 0.252  C19  A1IYZ 4  
A1IYZ C20  C5  C  0 1 Y N N N N N 17.454 -8.231  -38.442 -4.612 -1.397 0.009  C20  A1IYZ 5  
A1IYZ C22  C6  C  0 1 Y N N N N N 15.696 -7.044  -39.516 -2.863 -1.588 -1.626 C22  A1IYZ 6  
A1IYZ C01  C7  C  0 1 N N N N N N 17.352 -2.875  -47.291 3.803  -4.106 0.544  C01  A1IYZ 7  
A1IYZ C03  C8  C  0 1 Y N N N N N 16.919 -5.193  -47.660 4.100  -1.779 0.160  C03  A1IYZ 8  
A1IYZ C04  C9  C  0 1 Y N N N N N 17.163 -6.271  -48.491 4.866  -0.679 -0.224 C04  A1IYZ 9  
A1IYZ C06  C10 C  0 1 Y N N N N N 17.153 -7.554  -47.989 4.313  0.586  -0.215 C06  A1IYZ 10 
A1IYZ C07  C11 C  0 1 Y N N N N N 16.877 -7.744  -46.661 2.982  0.761  0.183  C07  A1IYZ 11 
A1IYZ C08  C12 C  0 1 Y N N N N N 16.639 -6.699  -45.819 2.219  -0.348 0.567  C08  A1IYZ 12 
A1IYZ C09  C13 C  0 1 Y N N N N N 16.655 -5.389  -46.344 2.780  -1.607 0.553  C09  A1IYZ 13 
A1IYZ C10  C14 C  0 1 N N N N N N 16.883 -9.219  -46.198 2.387  2.104  0.196  C10  A1IYZ 14 
A1IYZ C11  C15 C  0 1 N N N N N N 16.632 -9.679  -44.965 1.040  2.250  0.126  C11  A1IYZ 15 
A1IYZ C21  C16 C  0 1 Y N N N N N 16.693 -7.119  -38.530 -3.920 -2.146 -0.928 C21  A1IYZ 16 
A1IYZ C23  C17 C  0 1 Y N N N N N 15.522 -8.090  -40.367 -2.492 -0.280 -1.393 C23  A1IYZ 17 
A1IYZ N14  N1  N  0 1 N N N N N N 15.997 -11.517 -43.259 -1.048 3.345  0.157  N14  A1IYZ 18 
A1IYZ N17  N2  N  0 1 N N N N N N 16.115 -10.250 -41.121 -2.825 1.782  -0.217 N17  A1IYZ 19 
A1IYZ O02  O1  O  0 1 N N N N N N 16.943 -3.879  -48.199 4.645  -3.023 0.144  O02  A1IYZ 20 
A1IYZ O05  O2  O  0 1 N N N N N N 17.442 -6.070  -49.899 6.159  -0.853 -0.609 O05  A1IYZ 21 
A1IYZ O16  O3  O  0 1 N N N N N N 16.106 -11.941 -45.690 0.786  4.564  0.480  O16  A1IYZ 22 
A1IYZ S12  S1  S  0 1 N N N N N N 16.688 -8.984  -43.488 -0.176 0.991  -0.164 S12  A1IYZ 23 
A1IYZ CL24 CL1 CL 0 0 N N N N N N 18.716 -8.364  -37.237 -5.936 -2.106 0.878  CL24 A1IYZ 24 
A1IYZ H1   H1  H  0 1 N N N N N N 17.886 -10.157 -39.178 -4.791 0.496  0.983  H1   A1IYZ 25 
A1IYZ H2   H2  H  0 1 N N N N N N 15.074 -6.165  -39.597 -2.327 -2.178 -2.354 H2   A1IYZ 26 
A1IYZ H3   H3  H  0 1 N N N N N N 17.339 -1.897  -47.795 2.938  -4.157 -0.117 H3   A1IYZ 27 
A1IYZ H4   H4  H  0 1 N N N N N N 16.664 -2.854  -46.433 4.360  -5.041 0.485  H4   A1IYZ 28 
A1IYZ H5   H5  H  0 1 N N N N N N 18.371 -3.093  -46.938 3.468  -3.946 1.569  H5   A1IYZ 29 
A1IYZ H6   H6  H  0 1 N N N N N N 17.360 -8.396  -48.632 4.906  1.438  -0.512 H6   A1IYZ 30 
A1IYZ H7   H7  H  0 1 N N N N N N 16.442 -6.870  -44.771 1.192  -0.218 0.874  H7   A1IYZ 31 
A1IYZ H8   H8  H  0 1 N N N N N N 16.458 -4.545  -45.700 2.191  -2.462 0.850  H8   A1IYZ 32 
A1IYZ H9   H9  H  0 1 N N N N N N 17.115 -9.959  -46.950 3.023  2.975  0.262  H9   A1IYZ 33 
A1IYZ H11  H11 H  0 1 N N N N N N 16.850 -6.296  -37.849 -4.205 -3.170 -1.115 H11  A1IYZ 34 
A1IYZ H12  H12 H  0 1 N N N N N N 14.753 -8.046  -41.124 -1.668 0.154  -1.939 H12  A1IYZ 35 
A1IYZ H14  H14 H  0 1 N N N N N N 17.415 -5.142  -50.098 6.796  -0.794 0.116  H14  A1IYZ 36 
A1IYZ H10  H10 H  0 1 N N N N N N 15.731 -12.401 -42.874 -1.636 4.112  0.238  H10  A1IYZ 37 
# 
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 
A1IYZ O05 C04  SING N N 1  
A1IYZ C04 C06  DOUB Y N 2  
A1IYZ C04 C03  SING Y N 3  
A1IYZ O02 C03  SING N N 4  
A1IYZ O02 C01  SING N N 5  
A1IYZ C06 C07  SING Y N 6  
A1IYZ C03 C09  DOUB Y N 7  
A1IYZ C07 C10  SING N N 8  
A1IYZ C07 C08  DOUB Y N 9  
A1IYZ C09 C08  SING Y N 10 
A1IYZ C10 C11  DOUB N Z 11 
A1IYZ O16 C15  DOUB N N 12 
A1IYZ C11 C15  SING N N 13 
A1IYZ C11 S12  SING N N 14 
A1IYZ C15 N14  SING N N 15 
A1IYZ S12 C13  SING N N 16 
A1IYZ N14 C13  SING N N 17 
A1IYZ C13 N17  DOUB N N 18 
A1IYZ N17 C18  SING N N 19 
A1IYZ C23 C18  DOUB Y N 20 
A1IYZ C23 C22  SING Y N 21 
A1IYZ C18 C19  SING Y N 22 
A1IYZ C22 C21  DOUB Y N 23 
A1IYZ C19 C20  DOUB Y N 24 
A1IYZ C21 C20  SING Y N 25 
A1IYZ C20 CL24 SING N N 26 
A1IYZ C19 H1   SING N N 27 
A1IYZ C22 H2   SING N N 28 
A1IYZ C01 H3   SING N N 29 
A1IYZ C01 H4   SING N N 30 
A1IYZ C01 H5   SING N N 31 
A1IYZ C06 H6   SING N N 32 
A1IYZ C08 H7   SING N N 33 
A1IYZ C09 H8   SING N N 34 
A1IYZ C10 H9   SING N N 35 
A1IYZ C21 H11  SING N N 36 
A1IYZ C23 H12  SING N N 37 
A1IYZ O05 H14  SING N N 38 
A1IYZ N14 H10  SING N N 39 
# 
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 
A1IYZ InChI            InChI                1.06  "InChI=1S/C17H13ClN2O3S/c1-23-14-6-5-10(7-13(14)21)8-15-16(22)20-17(24-15)19-12-4-2-3-11(18)9-12/h2-9,21H,1H3,(H,19,20,22)/b15-8-" 
A1IYZ InChIKey         InChI                1.06  VZKFIEIQQKDDNW-NVNXTCNLSA-N                                                                                                        
A1IYZ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3cccc(Cl)c3"                                                                                      
A1IYZ SMILES           CACTVS               3.385 "COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3cccc(Cl)c3"                                                                                         
A1IYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)/C=C\2/C(=O)N/C(=N/c3cccc(c3)Cl)/S2"                                                                                 
A1IYZ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)C=C2C(=O)NC(=Nc3cccc(c3)Cl)S2"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IYZ 
_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-chlorophenyl)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 
A1IYZ "Create component" 2025-01-16 PDBE 
A1IYZ "Initial release"  2025-02-26 RCSB 
# 
