data_A1D8N
# 
_chem_comp.id                                    A1D8N 
_chem_comp.name                                  "(3~{E})-3-[(3,4-dimethoxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 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                        298.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8N 
_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        8ZQ1 
_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 
A1D8N C7  C1  C 0 1 N N N N N N -4.075 2.517 53.943 1.415  1.628  -0.031 C7  A1D8N 1  
A1D8N C8  C2  C 0 1 N N N N N N -3.734 1.688 52.775 2.744  2.209  -0.287 C8  A1D8N 2  
A1D8N C1  C3  C 0 1 Y N N N N N -2.977 4.933 51.490 3.614  -1.239 0.262  C1  A1D8N 3  
A1D8N C5  C4  C 0 1 Y N N N N N -3.802 3.887 53.523 1.683  0.191  0.212  C5  A1D8N 4  
A1D8N C6  C5  C 0 1 Y N N N N N -3.342 3.820 52.223 3.067  0.026  0.084  C6  A1D8N 5  
A1D8N C4  C6  C 0 1 Y N N N N N -3.905 5.140 54.121 0.865  -0.893 0.512  C4  A1D8N 6  
A1D8N C3  C7  C 0 1 Y N N N N N -3.547 6.279 53.413 1.421  -2.143 0.686  C3  A1D8N 7  
A1D8N C2  C8  C 0 1 Y N N N N N -3.084 6.174 52.106 2.795  -2.315 0.561  C2  A1D8N 8  
A1D8N O9  O1  O 0 1 N N N N N N -3.297 2.518 51.765 3.644  1.215  -0.204 O9  A1D8N 9  
A1D8N O10 O2  O 0 1 N N N N N N -3.780 0.495 52.598 2.983  3.377  -0.531 O10 A1D8N 10 
A1D8N C11 C9  C 0 1 N N N N N N -4.465 1.779 54.991 0.210  2.270  -0.014 C11 A1D8N 11 
A1D8N C12 C10 C 0 1 Y N N N N N -4.746 2.151 56.379 -1.033 1.494  0.044  C12 A1D8N 12 
A1D8N C13 C11 C 0 1 Y N N N N N -5.649 1.401 57.128 -2.077 1.901  0.886  C13 A1D8N 13 
A1D8N C14 C12 C 0 1 Y N N N N N -5.856 1.655 58.471 -3.243 1.171  0.938  C14 A1D8N 14 
A1D8N C15 C13 C 0 1 Y N N N N N -5.156 2.677 59.087 -3.388 0.030  0.159  C15 A1D8N 15 
A1D8N C16 C14 C 0 1 Y N N N N N -4.257 3.463 58.344 -2.353 -0.382 -0.682 C16 A1D8N 16 
A1D8N C17 C15 C 0 1 Y N N N N N -4.061 3.197 57.000 -1.183 0.346  -0.745 C17 A1D8N 17 
A1D8N O18 O3  O 0 1 N N N N N N -2.722 7.296 51.416 3.339  -3.548 0.734  O18 A1D8N 18 
A1D8N O19 O4  O 0 1 N N N N N N -5.241 2.985 60.417 -4.540 -0.686 0.215  O19 A1D8N 19 
A1D8N C20 C16 C 0 1 N N N N N N -6.089 2.174 61.227 -5.558 -0.208 1.097  C20 A1D8N 20 
A1D8N O21 O5  O 0 1 N N N N N N -3.626 4.453 59.038 -2.500 -1.500 -1.442 O21 A1D8N 21 
A1D8N C22 C17 C 0 1 N N N N N N -2.694 5.264 58.329 -1.364 -1.926 -2.196 C22 A1D8N 22 
A1D8N H1  H1  H 0 1 N N N N N N -2.621 4.842 50.474 4.680  -1.383 0.168  H1  A1D8N 23 
A1D8N H2  H2  H 0 1 N N N N N N -4.264 5.226 55.136 -0.202 -0.756 0.609  H2  A1D8N 24 
A1D8N H3  H3  H 0 1 N N N N N N -3.628 7.250 53.879 0.790  -2.988 0.920  H3  A1D8N 25 
A1D8N H4  H4  H 0 1 N N N N N N -4.594 0.729 54.775 0.172  3.349  -0.045 H4  A1D8N 26 
A1D8N H5  H5  H 0 1 N N N N N N -6.199 0.604 56.650 -1.967 2.788  1.493  H5  A1D8N 27 
A1D8N H6  H6  H 0 1 N N N N N N -6.559 1.060 59.035 -4.047 1.485  1.587  H6  A1D8N 28 
A1D8N H7  H7  H 0 1 N N N N N N -3.374 3.803 56.428 -0.383 0.030  -1.399 H7  A1D8N 29 
A1D8N H8  H8  H 0 1 N N N N N N -2.850 8.061 51.965 3.594  -3.741 1.646  H8  A1D8N 30 
A1D8N H9  H9  H 0 1 N N N N N N -6.059 2.535 62.266 -6.423 -0.870 1.046  H9  A1D8N 31 
A1D8N H10 H10 H 0 1 N N N N N N -7.120 2.230 60.849 -5.175 -0.188 2.117  H10 A1D8N 32 
A1D8N H11 H11 H 0 1 N N N N N N -5.742 1.131 61.191 -5.853 0.798  0.800  H11 A1D8N 33 
A1D8N H12 H12 H 0 1 N N N N N N -2.267 6.014 59.011 -1.591 -2.869 -2.694 H12 A1D8N 34 
A1D8N H13 H13 H 0 1 N N N N N N -1.888 4.631 57.928 -1.118 -1.171 -2.942 H13 A1D8N 35 
A1D8N H14 H14 H 0 1 N N N N N N -3.207 5.773 57.500 -0.515 -2.065 -1.526 H14 A1D8N 36 
# 
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 
A1D8N O18 C2  SING N N 1  
A1D8N C1  C2  DOUB Y N 2  
A1D8N C1  C6  SING Y N 3  
A1D8N O9  C6  SING N N 4  
A1D8N O9  C8  SING N N 5  
A1D8N C2  C3  SING Y N 6  
A1D8N C6  C5  DOUB Y N 7  
A1D8N O10 C8  DOUB N N 8  
A1D8N C8  C7  SING N N 9  
A1D8N C3  C4  DOUB Y N 10 
A1D8N C5  C7  SING N N 11 
A1D8N C5  C4  SING Y N 12 
A1D8N C7  C11 DOUB N E 13 
A1D8N C11 C12 SING N N 14 
A1D8N C12 C17 DOUB Y N 15 
A1D8N C12 C13 SING Y N 16 
A1D8N C17 C16 SING Y N 17 
A1D8N C13 C14 DOUB Y N 18 
A1D8N C22 O21 SING N N 19 
A1D8N C16 O21 SING N N 20 
A1D8N C16 C15 DOUB Y N 21 
A1D8N C14 C15 SING Y N 22 
A1D8N C15 O19 SING N N 23 
A1D8N O19 C20 SING N N 24 
A1D8N C1  H1  SING N N 25 
A1D8N C4  H2  SING N N 26 
A1D8N C3  H3  SING N N 27 
A1D8N C11 H4  SING N N 28 
A1D8N C13 H5  SING N N 29 
A1D8N C14 H6  SING N N 30 
A1D8N C17 H7  SING N N 31 
A1D8N O18 H8  SING N N 32 
A1D8N C20 H9  SING N N 33 
A1D8N C20 H10 SING N N 34 
A1D8N C20 H11 SING N N 35 
A1D8N C22 H12 SING N N 36 
A1D8N C22 H13 SING N N 37 
A1D8N C22 H14 SING N N 38 
# 
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 
A1D8N InChI            InChI                1.06  "InChI=1S/C17H14O5/c1-20-14-6-3-10(8-16(14)21-2)7-13-12-5-4-11(18)9-15(12)22-17(13)19/h3-9,18H,1-2H3/b13-7+" 
A1D8N InChIKey         InChI                1.06  KVUMHWNFQMXDHG-NTUHNPAUSA-N                                                                                  
A1D8N SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1OC)/C=C2/C(=O)Oc3cc(O)ccc23"                                                                     
A1D8N SMILES           CACTVS               3.385 "COc1ccc(cc1OC)C=C2C(=O)Oc3cc(O)ccc23"                                                                       
A1D8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)/C=C/2\c3ccc(cc3OC2=O)O"                                                                      
A1D8N SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)C=C2c3ccc(cc3OC2=O)O"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1D8N 
_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~{E})-3-[(3,4-dimethoxyphenyl)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 
A1D8N "Create component" 2024-06-05 PDBC 
A1D8N "Initial release"  2025-02-12 RCSB 
A1D8N "Modify synonyms"  2025-08-22 PDBC 
# 
