data_A1LYJ
# 
_chem_comp.id                                    A1LYJ 
_chem_comp.name                                  "(5E)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 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                     2024-02-20 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        264.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYJ 
_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        8XDB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LYJ C10 C1  C 0 1 Y N N N N N 98.964  116.661 133.555 -1.942 -0.615 0.288  C10 A1LYJ 1  
A1LYJ C13 C2  C 0 1 Y N N N N N 96.399  117.990 133.678 -1.860 2.148  0.605  C13 A1LYJ 2  
A1LYJ C17 C3  C 0 1 N N N N N N 97.171  115.637 136.761 -5.389 0.384  -0.461 C17 A1LYJ 3  
A1LYJ N01 N1  N 0 1 N N N N N N 97.747  117.154 128.007 3.171  1.012  -0.822 N01 A1LYJ 4  
A1LYJ C02 C4  C 0 1 N N N N N N 98.866  117.985 127.296 4.125  0.171  -0.313 C02 A1LYJ 5  
A1LYJ S03 S1  S 0 1 N N N N N N 99.803  118.399 128.614 3.273  -1.016 0.690  S03 A1LYJ 6  
A1LYJ C04 C5  C 0 1 N N N N N N 99.139  117.807 130.004 1.663  -0.337 0.387  C04 A1LYJ 7  
A1LYJ C05 C6  C 0 1 N N N N N N 97.837  117.055 129.565 1.905  0.804  -0.501 C05 A1LYJ 8  
A1LYJ O06 O1  O 0 1 N N N N N N 97.113  116.509 130.313 1.004  1.512  -0.911 O06 A1LYJ 9  
A1LYJ N07 N2  N 0 1 N N N N N N 99.075  118.280 126.067 5.410  0.232  -0.526 N07 A1LYJ 10 
A1LYJ C08 C7  C 0 1 N N N N N N 99.589  117.931 131.252 0.473  -0.775 0.870  C08 A1LYJ 11 
A1LYJ C09 C8  C 0 1 Y N N N N N 98.661  117.644 132.436 -0.744 0.017  0.654  C09 A1LYJ 12 
A1LYJ C11 C9  C 0 1 Y N N N N N 97.972  116.409 134.698 -3.087 0.146  0.086  C11 A1LYJ 13 
A1LYJ C12 C10 C 0 1 Y N N N N N 96.650  117.074 134.807 -3.042 1.522  0.245  C12 A1LYJ 14 
A1LYJ C14 C11 C 0 1 Y N N N N N 97.319  118.343 132.526 -0.716 1.408  0.811  C14 A1LYJ 15 
A1LYJ O15 O2  O 0 1 N N N N N N 100.229 115.963 133.537 -1.981 -1.963 0.127  O15 A1LYJ 16 
A1LYJ O16 O3  O 0 1 N N N N N N 98.162  115.557 135.751 -4.252 -0.460 -0.270 O16 A1LYJ 17 
A1LYJ C18 C12 C 0 1 N N N N N N 101.249 116.556 134.350 -1.691 -2.470 -1.177 C18 A1LYJ 18 
A1LYJ H1  H1  H 0 1 N N N N N N 95.433  118.472 133.671 -1.836 3.220  0.726  H1  A1LYJ 19 
A1LYJ H2  H2  H 0 1 N N N N N N 97.405  114.921 137.562 -5.607 0.916  0.464  H2  A1LYJ 20 
A1LYJ H3  H3  H 0 1 N N N N N N 97.151  116.656 137.175 -5.179 1.102  -1.254 H3  A1LYJ 21 
A1LYJ H4  H4  H 0 1 N N N N N N 96.188  115.397 136.330 -6.249 -0.225 -0.741 H4  A1LYJ 22 
A1LYJ H5  H5  H 0 1 N N N N N N 99.908  118.820 125.948 6.002  -0.418 -0.114 H5  A1LYJ 23 
A1LYJ H7  H7  H 0 1 N N N N N N 100.610 118.235 131.429 0.421  -1.707 1.414  H7  A1LYJ 24 
A1LYJ H9  H9  H 0 1 N N N N N N 95.954  116.907 135.616 -3.934 2.110  0.086  H9  A1LYJ 25 
A1LYJ H10 H10 H 0 1 N N N N N N 97.026  119.074 131.788 0.203  1.902  1.092  H10 A1LYJ 26 
A1LYJ H11 H11 H 0 1 N N N N N N 102.171 115.961 134.275 -1.757 -3.558 -1.167 H11 A1LYJ 27 
A1LYJ H12 H12 H 0 1 N N N N N N 101.445 117.581 134.002 -2.411 -2.069 -1.891 H12 A1LYJ 28 
A1LYJ H13 H13 H 0 1 N N N N N N 100.914 116.582 135.397 -0.684 -2.169 -1.468 H13 A1LYJ 29 
A1LYJ H14 H14 H 0 1 N N N N N N 97.013  116.710 127.493 3.419  1.749  -1.403 H14 A1LYJ 30 
# 
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 
A1LYJ N07 C02 DOUB N N 1  
A1LYJ C02 N01 SING N N 2  
A1LYJ C02 S03 SING N N 3  
A1LYJ N01 C05 SING N N 4  
A1LYJ S03 C04 SING N N 5  
A1LYJ C05 C04 SING N N 6  
A1LYJ C05 O06 DOUB N N 7  
A1LYJ C04 C08 DOUB N E 8  
A1LYJ C08 C09 SING N N 9  
A1LYJ C09 C14 DOUB Y N 10 
A1LYJ C09 C10 SING Y N 11 
A1LYJ C14 C13 SING Y N 12 
A1LYJ O15 C10 SING N N 13 
A1LYJ O15 C18 SING N N 14 
A1LYJ C10 C11 DOUB Y N 15 
A1LYJ C13 C12 DOUB Y N 16 
A1LYJ C11 C12 SING Y N 17 
A1LYJ C11 O16 SING N N 18 
A1LYJ O16 C17 SING N N 19 
A1LYJ C13 H1  SING N N 20 
A1LYJ C17 H2  SING N N 21 
A1LYJ C17 H3  SING N N 22 
A1LYJ C17 H4  SING N N 23 
A1LYJ N07 H5  SING N N 24 
A1LYJ C08 H7  SING N N 25 
A1LYJ C12 H9  SING N N 26 
A1LYJ C14 H10 SING N N 27 
A1LYJ C18 H11 SING N N 28 
A1LYJ C18 H12 SING N N 29 
A1LYJ C18 H13 SING N N 30 
A1LYJ N01 H14 SING N N 31 
# 
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 
A1LYJ InChI            InChI                1.06  "InChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(15)14-12(13)18-9/h3-6H,1-2H3,(H2,13,14,15)/b9-6+" 
A1LYJ InChIKey         InChI                1.06  GUZXOEURHZVATE-RMKNXTFCSA-N                                                                              
A1LYJ SMILES_CANONICAL CACTVS               3.385 "COc1cccc(/C=C2/SC(=N)NC2=O)c1OC"                                                                        
A1LYJ SMILES           CACTVS               3.385 "COc1cccc(C=C2SC(=N)NC2=O)c1OC"                                                                          
A1LYJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\1/NC(=O)/C(=C\c2cccc(c2OC)OC)/S1"                                                               
A1LYJ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1OC)C=C2C(=O)NC(=N)S2"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1LYJ 
_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        "(5~{E})-2-azanylidene-5-[(2,3-dimethoxyphenyl)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 
A1LYJ "Create component" 2024-02-20 PDBJ 
A1LYJ "Initial release"  2024-12-04 RCSB 
# 
