data_A1LU0
# 
_chem_comp.id                                    A1LU0 
_chem_comp.name                                  "2-[(2~{Z})-2-(3-ethynylphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 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                     2023-12-14 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        272.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LU0 
_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        8XCE 
_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 
A1LU0 N1  N1  N 0 1 N N N N N N -24.566 2.409  26.303 1.095  -1.675 -0.371 N1  A1LU0 1  
A1LU0 C4  C1  C 0 1 Y N N N N N -24.649 1.214  25.533 1.988  -0.641 -0.455 C4  A1LU0 2  
A1LU0 C5  C2  C 0 1 Y N N N N N -23.617 0.879  24.662 1.697  0.472  -1.248 C5  A1LU0 3  
A1LU0 C6  C3  C 0 1 Y N N N N N -23.643 -0.318 23.967 2.595  1.518  -1.329 C6  A1LU0 4  
A1LU0 C7  C4  C 0 1 N N N N N N -26.859 -1.771 25.153 5.321  0.321  0.893  C7  A1LU0 5  
A1LU0 C8  C5  C 0 1 N N N N N N -27.879 -2.370 25.252 6.333  0.284  1.487  C8  A1LU0 6  
A1LU0 C10 C6  C 0 1 N N N N N N -21.991 2.020  29.070 -2.585 -0.458 0.117  C10 A1LU0 7  
A1LU0 C13 C7  C 0 1 N N N N N N -19.972 0.676  28.907 -3.693 1.712  0.309  C13 A1LU0 8  
A1LU0 C1  C8  C 0 1 Y N N N N N -24.701 -1.188 24.124 3.784  1.473  -0.629 C1  A1LU0 9  
A1LU0 C2  C9  C 0 1 Y N N N N N -25.735 -0.876 25.006 4.087  0.366  0.168  C2  A1LU0 10 
A1LU0 C3  C10 C 0 1 Y N N N N N -25.697 0.324  25.720 3.187  -0.693 0.255  C3  A1LU0 11 
A1LU0 C9  C11 C 0 1 N N N N N N -23.706 2.409  27.245 -0.182 -1.426 -0.206 C9  A1LU0 12 
A1LU0 S   S1  S 0 1 N N N N N N -22.507 1.163  27.562 -0.937 0.171  -0.071 S   A1LU0 13 
A1LU0 C11 C12 C 0 1 N N N N N N -22.622 3.369  29.052 -2.427 -1.930 0.066  C11 A1LU0 14 
A1LU0 N2  N2  N 0 1 N N N N N N -23.657 3.414  28.151 -1.184 -2.352 -0.100 N2  A1LU0 15 
A1LU0 O1  O1  O 0 1 N N N N N N -22.236 4.277  29.774 -3.367 -2.693 0.170  O1  A1LU0 16 
A1LU0 C12 C13 C 0 1 N N N N N N -20.481 2.115  29.091 -3.734 0.250  0.277  C12 A1LU0 17 
A1LU0 O2  O2  O 0 1 N N N N N N -19.660 0.081  29.953 -4.833 2.415  0.468  O2  A1LU0 18 
A1LU0 O3  O3  O 0 1 N N N N N N -19.962 0.160  27.767 -2.631 2.293  0.191  O3  A1LU0 19 
A1LU0 H2  H2  H 0 1 N N N N N N -22.789 1.559  24.527 0.769  0.515  -1.799 H2  A1LU0 20 
A1LU0 H3  H3  H 0 1 N N N N N N -22.832 -0.571 23.300 2.366  2.377  -1.944 H3  A1LU0 21 
A1LU0 H4  H4  H 0 1 N N N N N N -28.790 -2.905 25.340 7.238  0.250  2.019  H4  A1LU0 22 
A1LU0 H6  H6  H 0 1 N N N N N N -24.729 -2.111 23.564 4.481  2.294  -0.697 H6  A1LU0 23 
A1LU0 H7  H7  H 0 1 N N N N N N -26.485 0.560  26.419 3.415  -1.549 0.873  H7  A1LU0 24 
A1LU0 H8  H8  H 0 1 N N N N N N -19.885 3.008  29.210 -4.677 -0.266 0.381  H8  A1LU0 25 
A1LU0 H10 H10 H 0 1 N N N N N N -19.417 -0.814 29.748 -4.706 3.374  0.476  H10 A1LU0 26 
A1LU0 H1  H1  H 0 1 N N N N N N -24.336 4.148  28.163 -0.987 -3.300 -0.147 H1  A1LU0 27 
# 
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 
A1LU0 C6  C1  DOUB Y N 1  
A1LU0 C6  C5  SING Y N 2  
A1LU0 C1  C2  SING Y N 3  
A1LU0 C5  C4  DOUB Y N 4  
A1LU0 C2  C7  SING N N 5  
A1LU0 C2  C3  DOUB Y N 6  
A1LU0 C7  C8  TRIP N N 7  
A1LU0 C4  C3  SING Y N 8  
A1LU0 C4  N1  SING N N 9  
A1LU0 N1  C9  DOUB N N 10 
A1LU0 C9  S   SING N N 11 
A1LU0 C9  N2  SING N N 12 
A1LU0 S   C10 SING N N 13 
A1LU0 O3  C13 DOUB N N 14 
A1LU0 N2  C11 SING N N 15 
A1LU0 C13 C12 SING N N 16 
A1LU0 C13 O2  SING N N 17 
A1LU0 C11 C10 SING N N 18 
A1LU0 C11 O1  DOUB N N 19 
A1LU0 C10 C12 DOUB N Z 20 
A1LU0 C5  H2  SING N N 21 
A1LU0 C6  H3  SING N N 22 
A1LU0 C8  H4  SING N N 23 
A1LU0 C1  H6  SING N N 24 
A1LU0 C3  H7  SING N N 25 
A1LU0 C12 H8  SING N N 26 
A1LU0 O2  H10 SING N N 27 
A1LU0 N2  H1  SING N N 28 
# 
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 
A1LU0 InChI            InChI                1.06  "InChI=1S/C13H8N2O3S/c1-2-8-4-3-5-9(6-8)14-13-15-12(18)10(19-13)7-11(16)17/h1,3-7H,(H,16,17)(H,14,15,18)" 
A1LU0 InChIKey         InChI                1.06  GQXBNBYNTFWKFU-UHFFFAOYSA-N                                                                               
A1LU0 SMILES_CANONICAL CACTVS               3.385 "OC(=O)\C=C1/SC(NC1=O)=Nc2cccc(c2)C#C"                                                                    
A1LU0 SMILES           CACTVS               3.385 "OC(=O)C=C1SC(NC1=O)=Nc2cccc(c2)C#C"                                                                      
A1LU0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#Cc1cccc(c1)/N=C\2/NC(=O)C(=CC(=O)O)S2"                                                                 
A1LU0 SMILES           "OpenEye OEToolkits" 2.0.7 "C#Cc1cccc(c1)N=C2NC(=O)C(=CC(=O)O)S2"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1LU0 
_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-[(2~{Z})-2-(3-ethynylphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LU0 "Create component" 2023-12-14 PDBJ 
A1LU0 "Modify formula"   2024-01-05 PDBJ 
A1LU0 "Modify name"      2024-01-05 PDBJ 
A1LU0 "Initial release"  2025-06-11 RCSB 
# 
