data_A1IYY
# 
_chem_comp.id                                    A1IYY 
_chem_comp.name                                  "(2~{Z},5~{Z})-2-(3-fluorophenyl)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 F 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                        344.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYY 
_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        9I13 
_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 
A1IYY C10 C1  C 0 1 N N N N N N 17.083 -9.178  -46.142 1.563  2.327  -0.088 C10 A1IYY 1  
A1IYY C11 C2  C 0 1 N N N N N N 16.914 -9.625  -44.905 0.209  2.249  -0.029 C11 A1IYY 2  
A1IYY C19 C3  C 0 1 Y N N N N N 17.904 -9.174  -39.363 -2.960 -1.008 -0.780 C19 A1IYY 3  
A1IYY C20 C4  C 0 1 Y N N N N N 18.117 -8.148  -38.464 -3.118 -2.381 -0.779 C20 A1IYY 4  
A1IYY C21 C5  C 0 1 Y N N N N N 17.176 -7.135  -38.352 -3.997 -2.979 0.110  C21 A1IYY 5  
A1IYY C22 C6  C 0 1 Y N N N N N 16.031 -7.144  -39.143 -4.721 -2.207 1.001  C22 A1IYY 6  
A1IYY C01 C7  C 0 1 N N N N N N 17.270 -2.851  -47.273 4.038  -3.453 0.984  C01 A1IYY 7  
A1IYY C03 C8  C 0 1 Y N N N N N 17.290 -5.188  -47.649 3.904  -1.196 0.250  C03 A1IYY 8  
A1IYY C04 C9  C 0 1 Y N N N N N 17.488 -6.277  -48.483 4.440  -0.062 -0.361 C04 A1IYY 9  
A1IYY C06 C10 C 0 1 Y N N N N N 17.423 -7.566  -47.995 3.682  1.086  -0.473 C06 A1IYY 10 
A1IYY C07 C11 C 0 1 Y N N N N N 17.150 -7.753  -46.648 2.375  1.109  0.027  C07 A1IYY 11 
A1IYY C08 C12 C 0 1 Y N N N N N 16.947 -6.672  -45.802 1.844  -0.033 0.639  C08 A1IYY 12 
A1IYY C09 C13 C 0 1 Y N N N N N 17.022 -5.383  -46.307 2.608  -1.175 0.746  C09 A1IYY 13 
A1IYY C13 C14 C 0 1 N N N N N N 16.668 -10.185 -42.337 -2.332 1.662  0.077  C13 A1IYY 14 
A1IYY C15 C15 C 0 1 N N N N N N 16.592 -11.153 -44.737 -0.753 3.354  0.022  C15 A1IYY 15 
A1IYY C18 C16 C 0 1 Y N N N N N 16.776 -9.169  -40.164 -3.685 -0.225 0.121  C18 A1IYY 16 
A1IYY C23 C17 C 0 1 Y N N N N N 15.827 -8.166  -40.055 -4.573 -0.836 1.010  C23 A1IYY 17 
A1IYY F24 F1  F 0 1 N N N N N N 19.255 -8.154  -37.700 -2.413 -3.141 -1.646 F24 A1IYY 18 
A1IYY N14 N1  N 0 1 N N N N N N 16.445 -11.469 -43.140 -2.024 2.995  0.075  N14 A1IYY 19 
A1IYY N17 N2  N 0 1 N N N N N N 16.600 -10.260 -41.090 -3.534 1.135  0.126  N17 A1IYY 20 
A1IYY O02 O1  O 0 1 N N N N N N 17.359 -3.899  -48.198 4.651  -2.326 0.353  O02 A1IYY 21 
A1IYY O05 O2  O 0 1 N N N N N N 17.765 -6.043  -49.829 5.711  -0.088 -0.845 O05 A1IYY 22 
A1IYY O16 O3  O 0 1 N N N N N N 16.457 -11.955 -45.604 -0.405 4.521  0.017  O16 A1IYY 23 
A1IYY S12 S1  S 0 1 N N N N N N 16.980 -8.924  -43.404 -0.794 0.785  -0.005 S12 A1IYY 24 
A1IYY H1  H1  H 0 1 N N N N N N 17.188 -9.942  -46.898 2.043  3.285  -0.224 H1  A1IYY 25 
A1IYY H3  H3  H 0 1 N N N N N N 18.618 -9.981  -39.441 -2.275 -0.542 -1.473 H3  A1IYY 26 
A1IYY H4  H4  H 0 1 N N N N N N 17.333 -6.333  -37.646 -4.117 -4.052 0.107  H4  A1IYY 27 
A1IYY H5  H5  H 0 1 N N N N N N 15.301 -6.354  -39.046 -5.405 -2.680 1.690  H5  A1IYY 28 
A1IYY H6  H6  H 0 1 N N N N N N 17.334 -1.888  -47.801 3.760  -3.191 2.005  H6  A1IYY 29 
A1IYY H7  H7  H 0 1 N N N N N N 16.310 -2.913  -46.740 3.147  -3.741 0.427  H7  A1IYY 30 
A1IYY H8  H8  H 0 1 N N N N N N 18.096 -2.928  -46.551 4.740  -4.286 1.002  H8  A1IYY 31 
A1IYY H9  H9  H 0 1 N N N N N N 17.581 -8.411  -48.648 4.097  1.964  -0.945 H9  A1IYY 32 
A1IYY H10 H10 H 0 1 N N N N N N 16.732 -6.834  -44.756 0.836  -0.020 1.026  H10 A1IYY 33 
A1IYY H11 H11 H 0 1 N N N N N N 16.872 -4.535  -45.655 2.197  -2.056 1.217  H11 A1IYY 34 
A1IYY H12 H12 H 0 1 N N N N N N 14.941 -8.181  -40.672 -5.137 -0.235 1.709  H12 A1IYY 35 
A1IYY H14 H14 H 0 1 N N N N N N 17.772 -5.107  -49.993 6.382  0.181  -0.203 H14 A1IYY 36 
A1IYY H2  H2  H 0 1 N N N N N N 16.240 -12.365 -42.747 -2.726 3.664  0.111  H2  A1IYY 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 
A1IYY O05 C04 SING N N 1  
A1IYY C04 C06 DOUB Y N 2  
A1IYY C04 C03 SING Y N 3  
A1IYY O02 C03 SING N N 4  
A1IYY O02 C01 SING N N 5  
A1IYY C06 C07 SING Y N 6  
A1IYY C03 C09 DOUB Y N 7  
A1IYY C07 C10 SING N N 8  
A1IYY C07 C08 DOUB Y N 9  
A1IYY C09 C08 SING Y N 10 
A1IYY C10 C11 DOUB N Z 11 
A1IYY O16 C15 DOUB N N 12 
A1IYY C11 C15 SING N N 13 
A1IYY C11 S12 SING N N 14 
A1IYY C15 N14 SING N N 15 
A1IYY S12 C13 SING N N 16 
A1IYY N14 C13 SING N N 17 
A1IYY C13 N17 DOUB N N 18 
A1IYY N17 C18 SING N N 19 
A1IYY C18 C23 DOUB Y N 20 
A1IYY C18 C19 SING Y N 21 
A1IYY C23 C22 SING Y N 22 
A1IYY C19 C20 DOUB Y N 23 
A1IYY C22 C21 DOUB Y N 24 
A1IYY C20 C21 SING Y N 25 
A1IYY C20 F24 SING N N 26 
A1IYY C10 H1  SING N N 27 
A1IYY C19 H3  SING N N 28 
A1IYY C21 H4  SING N N 29 
A1IYY C22 H5  SING N N 30 
A1IYY C01 H6  SING N N 31 
A1IYY C01 H7  SING N N 32 
A1IYY C01 H8  SING N N 33 
A1IYY C06 H9  SING N N 34 
A1IYY C08 H10 SING N N 35 
A1IYY C09 H11 SING N N 36 
A1IYY C23 H12 SING N N 37 
A1IYY O05 H14 SING N N 38 
A1IYY N14 H2  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 
A1IYY InChI            InChI                1.06  "InChI=1S/C17H13FN2O3S/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-" 
A1IYY InChIKey         InChI                1.06  SRBXBEVOYNFMHC-NVNXTCNLSA-N                                                                                                       
A1IYY SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3cccc(F)c3"                                                                                      
A1IYY SMILES           CACTVS               3.385 "COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3cccc(F)c3"                                                                                         
A1IYY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)/C=C\2/C(=O)N/C(=N/c3cccc(c3)F)/S2"                                                                                 
A1IYY SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)C=C2C(=O)NC(=Nc3cccc(c3)F)S2"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IYY 
_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-fluorophenyl)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 
A1IYY "Create component" 2025-01-16 PDBE 
A1IYY "Initial release"  2025-02-26 RCSB 
# 
