data_A1AE5
# 
_chem_comp.id                                    A1AE5 
_chem_comp.name                                  "2~3~,2~6~-dihydroxy-1~4~,3~4~-dimethoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 O6" 
_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                    2025-10-24 
_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                        352.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AE5 
_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        8W24 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AE5 C1  C1  C 0 1 N N N N N N 22.757 10.932 36.819 7.740  0.550  -0.811 C1  A1AE5 1  
A1AE5 O1  O1  O 0 1 N N N N N N 23.670 9.835  36.906 7.049  -0.007 0.308  O1  A1AE5 2  
A1AE5 C2  C2  C 0 1 Y N N N N N 23.041 8.673  36.575 5.692  -0.025 0.249  C2  A1AE5 3  
A1AE5 C7  C3  C 0 1 Y N N N N N 23.711 7.708  35.830 5.041  0.480  -0.871 C7  A1AE5 4  
A1AE5 C6  C4  C 0 1 Y N N N N N 23.081 6.510  35.513 3.665  0.464  -0.935 C6  A1AE5 5  
A1AE5 C3  C5  C 0 1 Y N N N N N 21.753 8.415  37.035 4.959  -0.553 1.304  C3  A1AE5 6  
A1AE5 C4  C6  C 0 1 Y N N N N N 21.126 7.213  36.726 3.583  -0.573 1.248  C4  A1AE5 7  
A1AE5 C5  C7  C 0 1 Y N N N N N 21.782 6.268  35.947 2.924  -0.061 0.127  C5  A1AE5 8  
A1AE5 C8  C8  C 0 1 N N N N N N 21.186 5.042  35.671 1.448  -0.080 0.062  C8  A1AE5 9  
A1AE5 C9  C9  C 0 1 N N N N N N 21.788 3.879  36.139 0.784  -1.268 0.027  C9  A1AE5 10 
A1AE5 C10 C10 C 0 1 N N N N N N 21.223 2.641  35.861 -0.691 -1.287 -0.038 C10 A1AE5 11 
A1AE5 O2  O2  O 0 1 N N N N N N 21.762 1.619  36.284 -1.284 -2.347 -0.069 O2  A1AE5 12 
A1AE5 O6  O3  O 0 1 N N N N N N 22.931 3.949  36.873 1.476  -2.433 0.053  O6  A1AE5 13 
A1AE5 C13 C11 C 0 1 N N N N N N 20.019 4.961  34.918 0.692  1.191  0.041  C13 A1AE5 14 
A1AE5 O3  O4  O 0 1 N N N N N N 19.479 5.983  34.497 1.285  2.251  0.077  O3  A1AE5 15 
A1AE5 C12 C12 C 0 1 N N N N N N 19.456 3.721  34.636 -0.782 1.172  -0.024 C12 A1AE5 16 
A1AE5 O4  O5  O 0 1 N N N N N N 18.315 3.653  33.899 -1.475 2.337  -0.044 O4  A1AE5 17 
A1AE5 C11 C13 C 0 1 N N N N N N 20.050 2.559  35.119 -1.447 -0.016 -0.065 C11 A1AE5 18 
A1AE5 C14 C14 C 0 1 Y N N N N N 19.526 1.308  34.812 -2.923 -0.035 -0.130 C14 A1AE5 19 
A1AE5 C15 C15 C 0 1 Y N N N N N 20.393 0.263  34.508 -3.567 -0.545 -1.260 C15 A1AE5 20 
A1AE5 C16 C16 C 0 1 Y N N N N N 19.893 -0.998 34.208 -4.944 -0.561 -1.317 C16 A1AE5 21 
A1AE5 C17 C17 C 0 1 Y N N N N N 18.520 -1.211 34.177 -5.691 -0.070 -0.253 C17 A1AE5 22 
A1AE5 O5  O6  O 0 1 N N N N N N 18.023 -2.445 33.893 -7.048 -0.087 -0.313 O5  A1AE5 23 
A1AE5 C20 C18 C 0 1 N N N N N N 18.823 -3.082 32.892 -7.754 0.432  0.816  C20 A1AE5 24 
A1AE5 C18 C19 C 0 1 Y N N N N N 17.652 -0.168 34.481 -5.054 0.437  0.873  C18 A1AE5 25 
A1AE5 C19 C20 C 0 1 Y N N N N N 18.152 1.091  34.797 -3.678 0.452  0.941  C19 A1AE5 26 
A1AE5 H1  H1  H 0 1 N N N N N N 23.276 11.864 37.088 8.815  0.503  -0.635 H1  A1AE5 27 
A1AE5 H2  H2  H 0 1 N N N N N N 22.374 11.010 35.791 7.494  -0.016 -1.709 H2  A1AE5 28 
A1AE5 H3  H3  H 0 1 N N N N N N 21.918 10.766 37.511 7.439  1.590  -0.944 H3  A1AE5 29 
A1AE5 H4  H4  H 0 1 N N N N N N 24.722 7.890  35.497 5.615  0.886  -1.691 H4  A1AE5 30 
A1AE5 H5  H5  H 0 1 N N N N N N 23.601 5.766  34.929 3.160  0.857  -1.805 H5  A1AE5 31 
A1AE5 H6  H6  H 0 1 N N N N N N 21.238 9.151  37.634 5.469  -0.948 2.170  H6  A1AE5 32 
A1AE5 H7  H7  H 0 1 N N N N N N 20.129 7.014  37.091 3.014  -0.983 2.069  H7  A1AE5 33 
A1AE5 H8  H8  H 0 1 N N N N N N 23.207 3.073  37.114 0.919  -3.222 0.024  H8  A1AE5 34 
A1AE5 H9  H9  H 0 1 N N N N N N 18.039 4.530  33.660 -0.918 3.126  -0.012 H9  A1AE5 35 
A1AE5 H10 H10 H 0 1 N N N N N N 21.460 0.433  34.505 -2.988 -0.925 -2.088 H10 A1AE5 36 
A1AE5 H11 H11 H 0 1 N N N N N N 20.571 -1.812 33.999 -5.443 -0.955 -2.190 H11 A1AE5 37 
A1AE5 H12 H12 H 0 1 N N N N N N 18.411 -4.078 32.672 -8.827 0.359  0.638  H12 A1AE5 38 
A1AE5 H13 H13 H 0 1 N N N N N N 18.818 -2.472 31.976 -7.493 -0.143 1.704  H13 A1AE5 39 
A1AE5 H14 H14 H 0 1 N N N N N N 19.855 -3.185 33.258 -7.480 1.477  0.966  H14 A1AE5 40 
A1AE5 H15 H15 H 0 1 N N N N N N 16.585 -0.336 34.472 -5.638 0.817  1.698  H15 A1AE5 41 
A1AE5 H16 H16 H 0 1 N N N N N N 17.474 1.899  35.030 -3.183 0.846  1.816  H16 A1AE5 42 
# 
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 
A1AE5 C20 O5  SING N N 1  
A1AE5 O5  C17 SING N N 2  
A1AE5 O4  C12 SING N N 3  
A1AE5 C17 C16 DOUB Y N 4  
A1AE5 C17 C18 SING Y N 5  
A1AE5 C16 C15 SING Y N 6  
A1AE5 C18 C19 DOUB Y N 7  
A1AE5 O3  C13 DOUB N N 8  
A1AE5 C15 C14 DOUB Y N 9  
A1AE5 C12 C13 SING N N 10 
A1AE5 C12 C11 DOUB N N 11 
A1AE5 C19 C14 SING Y N 12 
A1AE5 C14 C11 SING N N 13 
A1AE5 C13 C8  SING N N 14 
A1AE5 C11 C10 SING N N 15 
A1AE5 C6  C7  DOUB Y N 16 
A1AE5 C6  C5  SING Y N 17 
A1AE5 C8  C5  SING N N 18 
A1AE5 C8  C9  DOUB N N 19 
A1AE5 C7  C2  SING Y N 20 
A1AE5 C10 C9  SING N N 21 
A1AE5 C10 O2  DOUB N N 22 
A1AE5 C5  C4  DOUB Y N 23 
A1AE5 C9  O6  SING N N 24 
A1AE5 C2  O1  SING N N 25 
A1AE5 C2  C3  DOUB Y N 26 
A1AE5 C4  C3  SING Y N 27 
A1AE5 C1  O1  SING N N 28 
A1AE5 C1  H1  SING N N 29 
A1AE5 C1  H2  SING N N 30 
A1AE5 C1  H3  SING N N 31 
A1AE5 C7  H4  SING N N 32 
A1AE5 C6  H5  SING N N 33 
A1AE5 C3  H6  SING N N 34 
A1AE5 C4  H7  SING N N 35 
A1AE5 O6  H8  SING N N 36 
A1AE5 O4  H9  SING N N 37 
A1AE5 C15 H10 SING N N 38 
A1AE5 C16 H11 SING N N 39 
A1AE5 C20 H12 SING N N 40 
A1AE5 C20 H13 SING N N 41 
A1AE5 C20 H14 SING N N 42 
A1AE5 C18 H15 SING N N 43 
A1AE5 C19 H16 SING N N 44 
# 
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 
A1AE5 SMILES           ACDLabs              12.01 "OC1=C(c2ccc(OC)cc2)C(=O)C(O)=C(c2ccc(OC)cc2)C1=O"                                                                    
A1AE5 InChI            InChI                1.06  "InChI=1S/C20H16O6/c1-25-13-7-3-11(4-8-13)15-17(21)19(23)16(20(24)18(15)22)12-5-9-14(26-2)10-6-12/h3-10,21,24H,1-2H3" 
A1AE5 InChIKey         InChI                1.06  DOTVVGIJKMIBHU-UHFFFAOYSA-N                                                                                           
A1AE5 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)C2=C(O)C(=O)C(=C(O)C2=O)c3ccc(OC)cc3"                                                                    
A1AE5 SMILES           CACTVS               3.385 "COc1ccc(cc1)C2=C(O)C(=O)C(=C(O)C2=O)c3ccc(OC)cc3"                                                                    
A1AE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccc(cc3)OC)O"                                                                    
A1AE5 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccc(cc3)OC)O"                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AE5 "SYSTEMATIC NAME" ACDLabs              12.01 "2~3~,2~6~-dihydroxy-1~4~,3~4~-dimethoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione" 
A1AE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,5-bis(4-methoxyphenyl)-3,6-bis(oxidanyl)cyclohexa-2,5-diene-1,4-dione"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AE5 "Create component" 2024-02-20 RCSB 
A1AE5 "Initial release"  2025-10-29 RCSB 
# 
