data_A1IYU
# 
_chem_comp.id                                    A1IYU 
_chem_comp.name                                  "(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N2 O3 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                        340.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYU 
_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        9I0Z 
_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 
A1IYU C10 C1  C 0 1 N N N N N N 17.336 -9.142  -45.972 1.555  2.352  0.078  C10 A1IYU 1  
A1IYU C11 C2  C 0 1 N N N N N N 17.109 -9.579  -44.744 0.210  2.166  0.073  C11 A1IYU 2  
A1IYU C01 C3  C 0 1 N N N N N N 17.811 -2.873  -47.090 6.328  -1.873 0.300  C01 A1IYU 3  
A1IYU C03 C4  C 0 1 Y N N N N N 17.447 -5.169  -47.485 4.164  -0.989 -0.129 C03 A1IYU 4  
A1IYU C04 C5  C 0 1 Y N N N N N 17.621 -6.253  -48.335 2.852  -1.104 -0.586 C04 A1IYU 5  
A1IYU C06 C6  C 0 1 Y N N N N N 17.587 -7.543  -47.843 1.999  -0.021 -0.521 C06 A1IYU 6  
A1IYU C07 C7  C 0 1 Y N N N N N 17.367 -7.721  -46.488 2.456  1.194  0.006  C07 A1IYU 7  
A1IYU C08 C8  C 0 1 Y N N N N N 17.182 -6.647  -45.636 3.775  1.302  0.462  C08 A1IYU 8  
A1IYU C09 C9  C 0 1 Y N N N N N 17.219 -5.364  -46.134 4.619  0.215  0.392  C09 A1IYU 9  
A1IYU C13 C10 C 0 1 N N N N N N 16.783 -10.114 -42.200 -2.278 1.381  0.099  C13 A1IYU 10 
A1IYU C15 C11 C 0 1 N N N N N N 16.688 -11.084 -44.597 -0.836 3.187  -0.030 C15 A1IYU 11 
A1IYU C18 C12 C 0 1 Y N N N N N 16.898 -9.077  -40.042 -3.482 -0.594 0.317  C18 A1IYU 12 
A1IYU C19 C13 C 0 1 Y N N N N N 15.913 -8.105  -39.913 -4.193 -1.400 -0.575 C19 A1IYU 13 
A1IYU C20 C14 C 0 1 N N N N N N 14.618 -8.162  -40.735 -4.917 -0.779 -1.742 C20 A1IYU 14 
A1IYU C21 C15 C 0 1 Y N N N N N 16.086 -7.059  -39.031 -4.229 -2.766 -0.387 C21 A1IYU 15 
A1IYU C22 C16 C 0 1 Y N N N N N 17.247 -6.992  -38.273 -3.565 -3.338 0.683  C22 A1IYU 16 
A1IYU C23 C17 C 0 1 Y N N N N N 18.215 -7.973  -38.401 -2.859 -2.546 1.571  C23 A1IYU 17 
A1IYU C24 C18 C 0 1 Y N N N N N 18.047 -9.025  -39.279 -2.813 -1.179 1.395  C24 A1IYU 18 
A1IYU N14 N1  N 0 1 N N N N N N 16.482 -11.387 -43.000 -2.077 2.729  -0.011 N14 A1IYU 19 
A1IYU N17 N2  N 0 1 N N N N N N 16.675 -10.170 -40.952 -3.437 0.761  0.133  N17 A1IYU 20 
A1IYU O02 O1  O 0 1 N N N N N N 17.477 -3.873  -48.013 4.999  -2.059 -0.190 O02 A1IYU 21 
A1IYU O05 O2  O 0 1 N N N N N N 17.854 -6.015  -49.683 2.411  -2.286 -1.096 O05 A1IYU 22 
A1IYU O16 O3  O 0 1 N N N N N N 16.510 -11.876 -45.477 -0.582 4.374  -0.126 O16 A1IYU 23 
A1IYU S12 S1  S 0 1 N N N N N N 17.234 -8.881  -43.245 -0.674 0.632  0.182  S12 A1IYU 24 
A1IYU H1  H1  H 0 1 N N N N N N 17.526 -9.908  -46.709 1.962  3.351  0.131  H1  A1IYU 25 
A1IYU H3  H3  H 0 1 N N N N N N 17.809 -1.894  -47.592 6.888  -2.802 0.194  H3  A1IYU 26 
A1IYU H4  H4  H 0 1 N N N N N N 17.074 -2.867  -46.273 6.820  -1.085 -0.271 H4  A1IYU 27 
A1IYU H5  H5  H 0 1 N N N N N N 18.812 -3.073  -46.679 6.292  -1.589 1.352  H5  A1IYU 28 
A1IYU H6  H6  H 0 1 N N N N N N 17.728 -8.390  -48.498 0.982  -0.109 -0.875 H6  A1IYU 29 
A1IYU H7  H7  H 0 1 N N N N N N 17.009 -6.814  -44.583 4.131  2.237  0.868  H7  A1IYU 30 
A1IYU H8  H8  H 0 1 N N N N N N 17.072 -4.519  -45.478 5.636  0.299  0.745  H8  A1IYU 31 
A1IYU H9  H9  H 0 1 N N N N N N 13.857 -8.733  -40.182 -4.248 -0.732 -2.601 H9  A1IYU 32 
A1IYU H10 H10 H 0 1 N N N N N N 14.252 -7.140  -40.914 -5.789 -1.383 -1.992 H10 A1IYU 33 
A1IYU H11 H11 H 0 1 N N N N N N 14.817 -8.654  -41.699 -5.238 0.229  -1.475 H11 A1IYU 34 
A1IYU H12 H12 H 0 1 N N N N N N 15.325 -6.299  -38.931 -4.779 -3.390 -1.076 H12 A1IYU 35 
A1IYU H13 H13 H 0 1 N N N N N N 17.395 -6.174  -37.583 -3.598 -4.408 0.826  H13 A1IYU 36 
A1IYU H14 H14 H 0 1 N N N N N N 19.114 -7.915  -37.806 -2.343 -2.999 2.405  H14 A1IYU 37 
A1IYU H15 H15 H 0 1 N N N N N N 18.801 -9.793  -39.367 -2.262 -0.562 2.089  H15 A1IYU 38 
A1IYU H17 H17 H 0 1 N N N N N N 17.844 -5.079  -49.846 2.542  -2.375 -2.050 H17 A1IYU 39 
A1IYU H2  H2  H 0 1 N N N N N N 16.204 -12.264 -42.609 -2.830 3.338  -0.075 H2  A1IYU 40 
# 
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 
A1IYU O05 C04 SING N N 1  
A1IYU C04 C06 DOUB Y N 2  
A1IYU C04 C03 SING Y N 3  
A1IYU O02 C03 SING N N 4  
A1IYU O02 C01 SING N N 5  
A1IYU C06 C07 SING Y N 6  
A1IYU C03 C09 DOUB Y N 7  
A1IYU C07 C10 SING N N 8  
A1IYU C07 C08 DOUB Y N 9  
A1IYU C09 C08 SING Y N 10 
A1IYU C10 C11 DOUB N Z 11 
A1IYU O16 C15 DOUB N N 12 
A1IYU C11 C15 SING N N 13 
A1IYU C11 S12 SING N N 14 
A1IYU C15 N14 SING N N 15 
A1IYU S12 C13 SING N N 16 
A1IYU N14 C13 SING N N 17 
A1IYU C13 N17 DOUB N N 18 
A1IYU N17 C18 SING N N 19 
A1IYU C20 C19 SING N N 20 
A1IYU C18 C19 DOUB Y N 21 
A1IYU C18 C24 SING Y N 22 
A1IYU C19 C21 SING Y N 23 
A1IYU C24 C23 DOUB Y N 24 
A1IYU C21 C22 DOUB Y N 25 
A1IYU C23 C22 SING Y N 26 
A1IYU C10 H1  SING N N 27 
A1IYU C01 H3  SING N N 28 
A1IYU C01 H4  SING N N 29 
A1IYU C01 H5  SING N N 30 
A1IYU C06 H6  SING N N 31 
A1IYU C08 H7  SING N N 32 
A1IYU C09 H8  SING N N 33 
A1IYU C20 H9  SING N N 34 
A1IYU C20 H10 SING N N 35 
A1IYU C20 H11 SING N N 36 
A1IYU C21 H12 SING N N 37 
A1IYU C22 H13 SING N N 38 
A1IYU C23 H14 SING N N 39 
A1IYU C24 H15 SING N N 40 
A1IYU O05 H17 SING N N 41 
A1IYU N14 H2  SING N N 42 
# 
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 
A1IYU InChI            InChI                1.06  "InChI=1S/C18H16N2O3S/c1-11-5-3-4-6-13(11)19-18-20-17(22)16(24-18)10-12-7-8-15(23-2)14(21)9-12/h3-10,21H,1-2H3,(H,19,20,22)/b16-10-" 
A1IYU InChIKey         InChI                1.06  QKTZRWRXURZLED-YBEGLDIGSA-N                                                                                                          
A1IYU SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3ccccc3C"                                                                                           
A1IYU SMILES           CACTVS               3.385 "COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3ccccc3C"                                                                                              
A1IYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1/N=C\2/NC(=O)/C(=C/c3ccc(c(c3)O)OC)/S2"                                                                                    
A1IYU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1N=C2NC(=O)C(=Cc3ccc(c(c3)O)OC)S2"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IYU 
_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-(2-methylphenyl)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 
A1IYU "Create component" 2025-01-16 PDBE 
A1IYU "Initial release"  2025-02-26 RCSB 
# 
