data_A1D8O
# 
_chem_comp.id                                    A1D8O 
_chem_comp.name                                  "(3~{Z})-3-[(3-ethoxy-4-methoxy-phenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-05 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        312.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8O 
_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        8ZQ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D8O C10 C1  C 0 1 Y N N N N N -23.860 -1.695 -29.845 -3.574 -0.612 0.449  C10 A1D8O 1  
A1D8O C12 C2  C 0 1 N N N N N N -22.828 -1.508 -26.447 -0.356 0.767  -0.528 C12 A1D8O 2  
A1D8O C13 C3  C 0 1 Y N N N N N -23.101 -1.877 -25.054 0.987  0.185  -0.450 C13 A1D8O 3  
A1D8O C14 C4  C 0 1 Y N N N N N -22.378 -1.165 -24.099 1.174  -1.184 -0.682 C14 A1D8O 4  
A1D8O C15 C5  C 0 1 Y N N N N N -22.502 -1.437 -22.749 2.437  -1.728 -0.608 C15 A1D8O 5  
A1D8O C16 C6  C 0 1 Y N N N N N -23.361 -2.439 -22.330 3.527  -0.923 -0.303 C16 A1D8O 6  
A1D8O O1  O1  O 0 1 N N N N N N -25.597 -2.883 -27.203 -0.444 -1.822 1.044  O1  A1D8O 7  
A1D8O C2  C7  C 0 1 N N N N N N -24.772 -2.373 -27.919 -1.427 -1.190 0.705  C2  A1D8O 8  
A1D8O C3  C8  C 0 1 N N N N N N -23.472 -1.753 -27.600 -1.431 0.069  -0.058 C3  A1D8O 9  
A1D8O C4  C9  C 0 1 Y N N N N N -22.928 -1.331 -28.878 -2.867 0.407  -0.200 C4  A1D8O 10 
A1D8O C5  C10 C 0 1 Y N N N N N -21.760 -0.702 -29.300 -3.542 1.460  -0.808 C5  A1D8O 11 
A1D8O C6  C11 C 0 1 Y N N N N N -21.551 -0.448 -30.647 -4.921 1.502  -0.773 C6  A1D8O 12 
A1D8O C7  C12 C 0 1 Y N N N N N -22.508 -0.822 -31.588 -5.629 0.493  -0.131 C7  A1D8O 13 
A1D8O O8  O2  O 0 1 N N N N N N -22.282 -0.583 -32.913 -6.986 0.541  -0.094 O8  A1D8O 14 
A1D8O C9  C13 C 0 1 Y N N N N N -23.682 -1.451 -31.189 -4.962 -0.555 0.481  C9  A1D8O 15 
A1D8O O11 O3  O 0 1 N N N N N N -24.965 -2.314 -29.282 -2.705 -1.516 0.958  O11 A1D8O 16 
A1D8O O17 O4  O 0 1 N N N N N N -23.537 -2.812 -21.029 4.770  -1.465 -0.232 O17 A1D8O 17 
A1D8O C18 C14 C 0 1 N N N N N N -22.716 -2.183 -20.047 4.881  -2.868 -0.482 C18 A1D8O 18 
A1D8O C19 C15 C 0 1 Y N N N N N -24.102 -3.171 -23.276 3.350  0.441  -0.071 C19 A1D8O 19 
A1D8O O20 O5  O 0 1 N N N N N N -24.922 -4.140 -22.758 4.421  1.225  0.227  O20 A1D8O 20 
A1D8O C21 C16 C 0 1 N N N N N N -25.723 -4.927 -23.649 4.166  2.613  0.453  C21 A1D8O 21 
A1D8O C22 C17 C 0 1 N N N N N N -26.492 -5.897 -22.819 5.481  3.327  0.771  C22 A1D8O 22 
A1D8O C23 C18 C 0 1 Y N N N N N -23.969 -2.888 -24.626 2.089  0.997  -0.148 C23 A1D8O 23 
A1D8O H1  H1  H 0 1 N N N N N N -21.929 -0.922 -26.570 -0.495 1.749  -0.957 H1  A1D8O 24 
A1D8O H2  H2  H 0 1 N N N N N N -21.706 -0.383 -24.420 0.328  -1.813 -0.918 H2  A1D8O 25 
A1D8O H3  H3  H 0 1 N N N N N N -21.933 -0.872 -22.026 2.580  -2.783 -0.787 H3  A1D8O 26 
A1D8O H4  H4  H 0 1 N N N N N N -21.014 -0.411 -28.576 -2.989 2.243  -1.306 H4  A1D8O 27 
A1D8O H5  H5  H 0 1 N N N N N N -20.643 0.041  -30.968 -5.449 2.318  -1.243 H5  A1D8O 28 
A1D8O H6  H6  H 0 1 N N N N N N -21.443 -0.150 -33.019 -7.343 1.017  0.668  H6  A1D8O 29 
A1D8O H7  H7  H 0 1 N N N N N N -24.432 -1.740 -31.911 -5.522 -1.334 0.977  H7  A1D8O 30 
A1D8O H8  H8  H 0 1 N N N N N N -22.966 -2.578 -19.051 4.280  -3.415 0.245  H8  A1D8O 31 
A1D8O H9  H9  H 0 1 N N N N N N -21.658 -2.388 -20.268 4.523  -3.087 -1.488 H9  A1D8O 32 
A1D8O H10 H10 H 0 1 N N N N N N -22.890 -1.097 -20.064 5.924  -3.171 -0.393 H10 A1D8O 33 
A1D8O H11 H11 H 0 1 N N N N N N -25.077 -5.467 -24.357 3.722  3.051  -0.441 H11 A1D8O 34 
A1D8O H12 H12 H 0 1 N N N N N N -26.415 -4.278 -24.206 3.480  2.724  1.292  H12 A1D8O 35 
A1D8O H13 H13 H 0 1 N N N N N N -27.121 -6.521 -23.471 5.287  4.386  0.944  H13 A1D8O 36 
A1D8O H14 H14 H 0 1 N N N N N N -25.793 -6.538 -22.262 5.926  2.889  1.665  H14 A1D8O 37 
A1D8O H15 H15 H 0 1 N N N N N N -27.130 -5.348 -22.111 6.168  3.216  -0.068 H15 A1D8O 38 
A1D8O H16 H16 H 0 1 N N N N N N -24.538 -3.450 -25.351 1.951  2.054  0.027  H16 A1D8O 39 
# 
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 
A1D8O O8  C7  SING N N 1  
A1D8O C7  C9  DOUB Y N 2  
A1D8O C7  C6  SING Y N 3  
A1D8O C9  C10 SING Y N 4  
A1D8O C6  C5  DOUB Y N 5  
A1D8O C10 O11 SING N N 6  
A1D8O C10 C4  DOUB Y N 7  
A1D8O C5  C4  SING Y N 8  
A1D8O O11 C2  SING N N 9  
A1D8O C4  C3  SING N N 10 
A1D8O C2  C3  SING N N 11 
A1D8O C2  O1  DOUB N N 12 
A1D8O C3  C12 DOUB N Z 13 
A1D8O C12 C13 SING N N 14 
A1D8O C13 C23 DOUB Y N 15 
A1D8O C13 C14 SING Y N 16 
A1D8O C23 C19 SING Y N 17 
A1D8O C14 C15 DOUB Y N 18 
A1D8O C21 C22 SING N N 19 
A1D8O C21 O20 SING N N 20 
A1D8O C19 O20 SING N N 21 
A1D8O C19 C16 DOUB Y N 22 
A1D8O C15 C16 SING Y N 23 
A1D8O C16 O17 SING N N 24 
A1D8O O17 C18 SING N N 25 
A1D8O C12 H1  SING N N 26 
A1D8O C14 H2  SING N N 27 
A1D8O C15 H3  SING N N 28 
A1D8O C5  H4  SING N N 29 
A1D8O C6  H5  SING N N 30 
A1D8O O8  H6  SING N N 31 
A1D8O C9  H7  SING N N 32 
A1D8O C18 H8  SING N N 33 
A1D8O C18 H9  SING N N 34 
A1D8O C18 H10 SING N N 35 
A1D8O C21 H11 SING N N 36 
A1D8O C21 H12 SING N N 37 
A1D8O C22 H13 SING N N 38 
A1D8O C22 H14 SING N N 39 
A1D8O C22 H15 SING N N 40 
A1D8O C23 H16 SING N N 41 
# 
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 
A1D8O InChI            InChI                1.06  "InChI=1S/C18H16O5/c1-3-22-17-9-11(4-7-15(17)21-2)8-14-13-6-5-12(19)10-16(13)23-18(14)20/h4-10,19H,3H2,1-2H3/b14-8-" 
A1D8O InChIKey         InChI                1.06  HEJMHLCXAFJBCY-ZSOIEALJSA-N                                                                                          
A1D8O SMILES_CANONICAL CACTVS               3.385 "CCOc1cc(ccc1OC)\C=C2/C(=O)Oc3cc(O)ccc23"                                                                            
A1D8O SMILES           CACTVS               3.385 "CCOc1cc(ccc1OC)C=C2C(=O)Oc3cc(O)ccc23"                                                                              
A1D8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1cc(ccc1OC)/C=C\2/c3ccc(cc3OC2=O)O"                                                                             
A1D8O SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1cc(ccc1OC)C=C2c3ccc(cc3OC2=O)O"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1D8O 
_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        "(3~{Z})-3-[(3-ethoxy-4-methoxy-phenyl)methylidene]-6-oxidanyl-1-benzofuran-2-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 
A1D8O "Create component" 2024-06-05 PDBC 
A1D8O "Initial release"  2025-02-12 RCSB 
A1D8O "Modify synonyms"  2025-08-22 PDBC 
# 
