data_A1L8X
# 
_chem_comp.id                                    A1L8X 
_chem_comp.name                                  "3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-02 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        330.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8X 
_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        9U6A 
_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 
A1L8X C4  C1  C 0 1 Y N N N N N 92.165 15.555 27.409 4.051  0.439  0.028  C4  A1L8X 1  
A1L8X C5  C2  C 0 1 Y N N N N N 91.290 14.500 27.693 4.836  -0.697 0.089  C5  A1L8X 2  
A1L8X C6  C3  C 0 1 Y N N N N N 90.130 14.370 26.903 4.244  -1.954 0.144  C6  A1L8X 3  
A1L8X C7  C4  C 0 1 N N N N N N 92.870 17.640 26.044 1.783  1.497  -0.036 C7  A1L8X 4  
A1L8X C10 C5  C 0 1 Y N N N N N 90.799 19.215 23.042 -1.555 -0.213 0.009  C10 A1L8X 5  
A1L8X C13 C6  C 0 1 Y N N N N N 89.564 20.851 20.961 -4.299 -0.618 -0.002 C13 A1L8X 6  
A1L8X C15 C7  C 0 1 Y N N N N N 91.576 19.965 22.122 -2.374 0.535  0.859  C15 A1L8X 7  
A1L8X C17 C8  C 0 1 N N N N N N 94.813 19.295 24.449 -0.478 3.102  -1.303 C17 A1L8X 8  
A1L8X C1  C9  C 0 1 N N N N N N 91.380 18.362 24.197 -0.096 0.000  0.012  C1  A1L8X 9  
A1L8X C11 C10 C 0 1 Y N N N N N 89.400 19.350 22.880 -2.121 -1.167 -0.841 C11 A1L8X 10 
A1L8X C12 C11 C 0 1 Y N N N N N 88.798 20.121 21.872 -3.486 -1.365 -0.843 C12 A1L8X 11 
A1L8X C14 C12 C 0 1 Y N N N N N 90.986 20.755 21.092 -3.741 0.331  0.851  C14 A1L8X 12 
A1L8X C16 C13 C 0 1 N N N N N N 87.977 22.603 20.202 -6.149 -1.805 -0.908 C16 A1L8X 13 
A1L8X C2  C14 C 0 1 N N N N N N 92.526 18.582 24.917 0.381  1.275  -0.044 C2  A1L8X 14 
A1L8X CAA C15 C 0 1 Y N N N N N 89.881 15.288 25.858 2.864  -2.086 0.138  CAA A1L8X 15 
A1L8X CAB C16 C 0 1 Y N N N N N 90.805 16.371 25.593 2.059  -0.958 0.077  CAB A1L8X 16 
A1L8X CAC C17 C 0 1 Y N N N N N 91.961 16.510 26.371 2.655  0.314  0.028  CAC A1L8X 17 
A1L8X O1  O1  O 0 1 N N N N N N 90.561 17.274 24.570 0.715  -1.071 0.070  O1  A1L8X 18 
A1L8X O2  O2  O 0 1 N N N N N N 93.397 19.623 24.627 -0.480 2.328  -0.102 O2  A1L8X 19 
A1L8X O3  O3  O 0 1 N N N N N N 88.973 21.610 19.958 -5.643 -0.817 -0.008 O3  A1L8X 20 
A1L8X O4  O4  O 0 1 N N N N N N 93.299 15.740 28.131 4.627  1.667  -0.025 O4  A1L8X 21 
A1L8X O5  O5  O 0 1 N N N N N N 93.899 17.829 26.681 2.246  2.626  -0.081 O5  A1L8X 22 
A1L8X O6  O6  O 0 1 N N N N N N 89.242 13.338 27.146 5.025  -3.063 0.203  O6  A1L8X 23 
A1L8X OAA O7  O 0 1 N N N N N N 91.662 21.489 20.159 -4.541 1.062  1.673  OAA A1L8X 24 
A1L8X H2  H1  H 0 1 N N N N N N 91.498 13.806 28.494 5.913  -0.608 0.094  H2  A1L8X 25 
A1L8X H5  H2  H 0 1 N N N N N N 92.652 19.937 22.205 -1.940 1.270  1.520  H5  A1L8X 26 
A1L8X H11 H3  H 0 1 N N N N N N 95.377 20.213 24.226 -1.144 3.957  -1.185 H11 A1L8X 27 
A1L8X H12 H4  H 0 1 N N N N N N 95.203 18.840 25.372 0.533  3.454  -1.507 H12 A1L8X 28 
A1L8X H13 H5  H 0 1 N N N N N N 94.923 18.585 23.616 -0.823 2.485  -2.133 H13 A1L8X 29 
A1L8X H3  H6  H 0 1 N N N N N N 88.756 18.829 23.573 -1.491 -1.750 -1.496 H3  A1L8X 30 
A1L8X H4  H7  H 0 1 N N N N N N 87.721 20.150 21.800 -3.923 -2.100 -1.502 H4  A1L8X 31 
A1L8X H8  H8  H 0 1 N N N N N N 87.672 23.059 19.249 -5.889 -1.533 -1.930 H8  A1L8X 32 
A1L8X H10 H9  H 0 1 N N N N N N 87.104 22.136 20.681 -5.711 -2.774 -0.667 H10 A1L8X 33 
A1L8X H9  H10 H 0 1 N N N N N N 88.388 23.379 20.865 -7.234 -1.863 -0.811 H9  A1L8X 34 
A1L8X H1  H11 H 0 1 N N N N N N 88.994 15.181 25.252 2.416  -3.067 0.180  H1  A1L8X 35 
A1L8X H14 H12 H 0 1 N N N N N N 93.765 16.499 27.800 4.802  1.981  -0.922 H14 A1L8X 36 
A1L8X H7  H13 H 0 1 N N N N N N 89.554 12.816 27.876 5.244  -3.342 1.102  H7  A1L8X 37 
A1L8X H6  H14 H 0 1 N N N N N N 92.597 21.388 20.293 -4.689 0.658  2.539  H6  A1L8X 38 
# 
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 
A1L8X O3  C16 SING N N 1  
A1L8X O3  C13 SING N N 2  
A1L8X OAA C14 SING N N 3  
A1L8X C13 C14 DOUB Y N 4  
A1L8X C13 C12 SING Y N 5  
A1L8X C14 C15 SING Y N 6  
A1L8X C12 C11 DOUB Y N 7  
A1L8X C15 C10 DOUB Y N 8  
A1L8X C11 C10 SING Y N 9  
A1L8X C10 C1  SING N N 10 
A1L8X C1  O1  SING N N 11 
A1L8X C1  C2  DOUB N N 12 
A1L8X C17 O2  SING N N 13 
A1L8X O1  CAB SING N N 14 
A1L8X O2  C2  SING N N 15 
A1L8X C2  C7  SING N N 16 
A1L8X CAB CAA DOUB Y N 17 
A1L8X CAB CAC SING Y N 18 
A1L8X CAA C6  SING Y N 19 
A1L8X C7  CAC SING N N 20 
A1L8X C7  O5  DOUB N N 21 
A1L8X CAC C4  DOUB Y N 22 
A1L8X C6  O6  SING N N 23 
A1L8X C6  C5  DOUB Y N 24 
A1L8X C4  C5  SING Y N 25 
A1L8X C4  O4  SING N N 26 
A1L8X C5  H2  SING N N 27 
A1L8X C15 H5  SING N N 28 
A1L8X C17 H11 SING N N 29 
A1L8X C17 H12 SING N N 30 
A1L8X C17 H13 SING N N 31 
A1L8X C11 H3  SING N N 32 
A1L8X C12 H4  SING N N 33 
A1L8X C16 H8  SING N N 34 
A1L8X C16 H10 SING N N 35 
A1L8X C16 H9  SING N N 36 
A1L8X CAA H1  SING N N 37 
A1L8X O4  H14 SING N N 38 
A1L8X O6  H7  SING N N 39 
A1L8X OAA H6  SING N N 40 
# 
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 
A1L8X InChI            InChI                1.06  "InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3" 
A1L8X InChIKey         InChI                1.06  ZSPZNFOLWQEVQJ-UHFFFAOYSA-N                                                                                    
A1L8X SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1O)C2=C(OC)C(=O)c3c(O)cc(O)cc3O2"                                                                   
A1L8X SMILES           CACTVS               3.385 "COc1ccc(cc1O)C2=C(OC)C(=O)c3c(O)cc(O)cc3O2"                                                                   
A1L8X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)OC"                                                                   
A1L8X SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)OC"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L8X 
_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-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-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 
A1L8X "Create component" 2025-04-02 PDBJ 
A1L8X "Initial release"  2025-04-16 RCSB 
# 
