data_A1IYV
# 
_chem_comp.id                                    A1IYV 
_chem_comp.name                                  "(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(3-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                         "PEPTIDE DERIVED CHROMOPHORE" 
_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                     A1IYV 
_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        9I10 
_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 
A1IYV C01 C1  C 0 1 N N N N N N 17.159 -2.889  -47.384 -3.929 -3.781 -0.633 C01 A1IYV 1  
A1IYV C03 C2  C 0 1 Y N N N N N 16.991 -5.229  -47.671 -3.941 -1.452 -0.155 C03 A1IYV 2  
A1IYV C04 C3  C 0 1 Y N N N N N 17.229 -6.321  -48.488 -4.563 -0.287 0.293  C04 A1IYV 3  
A1IYV C06 C4  C 0 1 Y N N N N N 17.204 -7.596  -47.974 -3.866 0.905  0.311  C06 A1IYV 4  
A1IYV C07 C5  C 0 1 Y N N N N N 16.937 -7.766  -46.633 -2.535 0.940  -0.121 C07 A1IYV 5  
A1IYV C08 C6  C 0 1 Y N N N N N 16.698 -6.677  -45.798 -1.918 -0.234 -0.570 C08 A1IYV 6  
A1IYV C09 C7  C 0 1 Y N N N N N 16.721 -5.396  -46.321 -2.621 -1.419 -0.584 C09 A1IYV 7  
A1IYV C10 C8  C 0 1 N N N N N N 16.927 -9.198  -46.155 -1.788 2.204  -0.105 C10 A1IYV 8  
A1IYV C11 C9  C 0 1 N N N N N N 16.703 -9.646  -44.936 -0.431 2.191  -0.080 C11 A1IYV 9  
A1IYV C13 C10 C 0 1 N N N N N N 16.344 -10.185 -42.404 2.135  1.730  0.023  C13 A1IYV 10 
A1IYV C15 C11 C 0 1 N N N N N N 16.354 -11.164 -44.785 0.481  3.332  -0.212 C15 A1IYV 11 
A1IYV C18 C12 C 0 1 Y N N N N N 16.348 -9.155  -40.261 3.574  -0.076 0.280  C18 A1IYV 12 
A1IYV C19 C13 C 0 1 Y N N N N N 17.304 -9.216  -39.279 4.542  -0.739 -0.479 C19 A1IYV 13 
A1IYV C20 C14 C 0 1 Y N N N N N 17.411 -8.163  -38.400 4.754  -2.088 -0.292 C20 A1IYV 14 
A1IYV C21 C15 C 0 1 Y N N N N N 16.561 -7.074  -38.476 4.012  -2.786 0.645  C21 A1IYV 15 
A1IYV C22 C16 C 0 1 Y N N N N N 15.583 -7.028  -39.456 3.053  -2.136 1.401  C22 A1IYV 16 
A1IYV C23 C17 C 0 1 Y N N N N N 15.474 -8.083  -40.350 2.829  -0.786 1.224  C23 A1IYV 17 
A1IYV C24 C18 C 0 1 N N N N N N 18.494 -8.253  -37.354 5.797  -2.805 -1.111 C24 A1IYV 18 
A1IYV N14 N1  N 0 1 N N N N N N 16.147 -11.476 -43.195 1.768  3.036  -0.152 N14 A1IYV 19 
A1IYV N17 N2  N 0 1 N N N N N N 16.218 -10.258 -41.172 3.362  1.265  0.104  N17 A1IYV 20 
A1IYV O02 O1  O 0 1 N N N N N N 17.035 -3.967  -48.273 -4.627 -2.625 -0.167 O02 A1IYV 21 
A1IYV O05 O2  O 0 1 N N N N N N 17.486 -6.108  -49.837 -5.856 -0.325 0.711  O05 A1IYV 22 
A1IYV O16 O3  O 0 1 N N N N N N 16.248 -11.955 -45.660 0.080  4.471  -0.366 O16 A1IYV 23 
A1IYV S12 S1  S 0 1 N N N N N N 16.737 -8.927  -43.446 0.638  0.789  0.125  S12 A1IYV 24 
A1IYV H1  H1  H 0 1 N N N N N N 17.185 -1.947  -47.951 -4.590 -4.647 -0.591 H1  A1IYV 25 
A1IYV H2  H2  H 0 1 N N N N N N 16.300 -2.880  -46.697 -3.605 -3.621 -1.661 H2  A1IYV 26 
A1IYV H3  H3  H 0 1 N N N N N N 18.089 -2.995  -46.807 -3.058 -3.958 -0.002 H3  A1IYV 27 
A1IYV H4  H4  H 0 1 N N N N N N 17.390 -8.449  -48.610 -4.347 1.807  0.658  H4  A1IYV 28 
A1IYV H5  H5  H 0 1 N N N N N N 16.496 -6.832  -44.748 -0.891 -0.211 -0.904 H5  A1IYV 29 
A1IYV H6  H6  H 0 1 N N N N N N 16.532 -4.541  -45.689 -2.144 -2.324 -0.930 H6  A1IYV 30 
A1IYV H7  H7  H 0 1 N N N N N N 17.128 -9.948  -46.905 -2.319 3.145  -0.112 H7  A1IYV 31 
A1IYV H9  H9  H 0 1 N N N N N N 17.958 -10.072 -39.198 5.121  -0.196 -1.211 H9  A1IYV 32 
A1IYV H10 H10 H 0 1 N N N N N N 16.660 -6.261  -37.772 4.183  -3.843 0.787  H10 A1IYV 33 
A1IYV H11 H11 H 0 1 N N N N N N 14.915 -6.182  -39.523 2.477  -2.686 2.130  H11 A1IYV 34 
A1IYV H12 H12 H 0 1 N N N N N N 14.710 -8.069  -41.113 2.080  -0.280 1.815  H12 A1IYV 35 
A1IYV H13 H13 H 0 1 N N N N N N 19.419 -7.804  -37.744 6.755  -2.768 -0.592 H13 A1IYV 36 
A1IYV H14 H14 H 0 1 N N N N N N 18.177 -7.712  -36.450 5.499  -3.845 -1.249 H14 A1IYV 37 
A1IYV H15 H15 H 0 1 N N N N N N 18.676 -9.309  -37.105 5.891  -2.322 -2.083 H15 A1IYV 38 
A1IYV H17 H17 H 0 1 N N N N N N 17.466 -5.176  -50.020 -6.502 -0.165 0.010  H17 A1IYV 39 
A1IYV H8  H8  H 0 1 N N N N N N 15.927 -12.369 -42.803 2.439  3.732  -0.229 H8  A1IYV 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 
A1IYV O05 C04 SING N N 1  
A1IYV C04 C06 DOUB Y N 2  
A1IYV C04 C03 SING Y N 3  
A1IYV O02 C03 SING N N 4  
A1IYV O02 C01 SING N N 5  
A1IYV C06 C07 SING Y N 6  
A1IYV C03 C09 DOUB Y N 7  
A1IYV C07 C10 SING N N 8  
A1IYV C07 C08 DOUB Y N 9  
A1IYV C09 C08 SING Y N 10 
A1IYV C10 C11 DOUB N Z 11 
A1IYV O16 C15 DOUB N N 12 
A1IYV C11 C15 SING N N 13 
A1IYV C11 S12 SING N N 14 
A1IYV C15 N14 SING N N 15 
A1IYV S12 C13 SING N N 16 
A1IYV N14 C13 SING N N 17 
A1IYV C13 N17 DOUB N N 18 
A1IYV N17 C18 SING N N 19 
A1IYV C23 C18 DOUB Y N 20 
A1IYV C23 C22 SING Y N 21 
A1IYV C18 C19 SING Y N 22 
A1IYV C22 C21 DOUB Y N 23 
A1IYV C19 C20 DOUB Y N 24 
A1IYV C21 C20 SING Y N 25 
A1IYV C20 C24 SING N N 26 
A1IYV C01 H1  SING N N 27 
A1IYV C01 H2  SING N N 28 
A1IYV C01 H3  SING N N 29 
A1IYV C06 H4  SING N N 30 
A1IYV C08 H5  SING N N 31 
A1IYV C09 H6  SING N N 32 
A1IYV C10 H7  SING N N 33 
A1IYV C19 H9  SING N N 34 
A1IYV C21 H10 SING N N 35 
A1IYV C22 H11 SING N N 36 
A1IYV C23 H12 SING N N 37 
A1IYV C24 H13 SING N N 38 
A1IYV C24 H14 SING N N 39 
A1IYV C24 H15 SING N N 40 
A1IYV O05 H17 SING N N 41 
A1IYV N14 H8  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 
A1IYV InChI            InChI                1.06  "InChI=1S/C18H16N2O3S/c1-11-4-3-5-13(8-11)19-18-20-17(22)16(24-18)10-12-6-7-15(23-2)14(21)9-12/h3-10,21H,1-2H3,(H,19,20,22)/b16-10-" 
A1IYV InChIKey         InChI                1.06  KEFDMGNZNIQUEO-YBEGLDIGSA-N                                                                                                          
A1IYV SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3cccc(C)c3"                                                                                         
A1IYV SMILES           CACTVS               3.385 "COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3cccc(C)c3"                                                                                            
A1IYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)/N=C\2/NC(=O)/C(=C/c3ccc(c(c3)O)OC)/S2"                                                                                  
A1IYV SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)O)OC)S2"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IYV 
_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-(3-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 
A1IYV "Create component" 2025-01-16 PDBE 
A1IYV "Initial release"  2025-02-26 RCSB 
# 
