data_A1L1Z
# 
_chem_comp.id                                    A1L1Z 
_chem_comp.name                                  Herbacetin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-23 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        302.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1Z 
_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        8ZMC 
_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 
A1L1Z C4  C1  C 0 1 Y N N N N N 1.121 -6.541 51.976 4.434  -0.359 -0.859 C4  A1L1Z 1  
A1L1Z C5  C2  C 0 1 Y N N N N N 1.464 -6.275 53.287 3.086  -0.643 -0.853 C5  A1L1Z 2  
A1L1Z C6  C3  C 0 1 Y N N N N N 2.775 -6.440 53.726 2.229  0.062  -0.003 C6  A1L1Z 3  
A1L1Z C7  C4  C 0 1 N N N N N N 3.148 -6.141 55.111 0.786  -0.239 0.008  C7  A1L1Z 4  
A1L1Z C8  C5  C 0 1 N N N N N N 2.514 -6.621 56.213 0.387  -1.540 0.078  C8  A1L1Z 5  
A1L1Z C10 C6  C 0 1 Y N N N N N 4.059 -5.329 57.640 -1.942 -0.719 0.023  C10 A1L1Z 6  
A1L1Z C13 C7  C 0 1 Y N N N N N 6.219 -3.545 57.715 -3.671 1.447  -0.092 C13 A1L1Z 7  
A1L1Z C15 C8  C 0 1 Y N N N N N 4.592 -4.873 58.881 -3.326 -0.929 0.029  C15 A1L1Z 8  
A1L1Z C1  C9  C 0 1 Y N N N N N 3.743 -6.858 52.815 2.745  1.052  0.838  C1  A1L1Z 9  
A1L1Z C2  C10 C 0 1 Y N N N N N 3.409 -7.104 51.499 4.095  1.330  0.825  C2  A1L1Z 10 
A1L1Z C3  C11 C 0 1 Y N N N N N 2.095 -6.956 51.076 4.943  0.623  -0.018 C3  A1L1Z 11 
A1L1Z C9  C12 C 0 1 N N N N N N 2.936 -6.256 57.544 -0.998 -1.846 0.089  C9  A1L1Z 12 
A1L1Z O1  O1  O 0 1 N N N N N N 2.339 -6.725 58.546 -1.392 -3.000 0.150  O1  A1L1Z 13 
A1L1Z C11 C13 C 0 1 Y N N N N N 4.650 -4.867 56.460 -1.424 0.587  -0.041 C11 A1L1Z 14 
A1L1Z O2  O2  O 0 1 N N N N N N 4.199 -5.268 55.231 -0.088 0.781  -0.046 O2  A1L1Z 15 
A1L1Z C12 C14 C 0 1 Y N N N N N 5.728 -3.978 56.484 -2.299 1.665  -0.098 C12 A1L1Z 16 
A1L1Z C14 C15 C 0 1 Y N N N N N 5.654 -3.993 58.910 -4.182 0.155  -0.034 C14 A1L1Z 17 
A1L1Z O3  O3  O 0 1 N N N N N N 4.065 -5.287 60.055 -3.826 -2.190 0.096  O3  A1L1Z 18 
A1L1Z O4  O4  O 0 1 N N N N N N 7.259 -2.687 57.760 -4.521 2.505  -0.153 O4  A1L1Z 19 
A1L1Z O5  O5  O 0 1 N N N N N N 6.251 -3.558 55.303 -1.812 2.935  -0.160 O5  A1L1Z 20 
A1L1Z O6  O6  O 0 1 N N N N N N 1.472 -7.481 56.088 1.311  -2.538 0.136  O6  A1L1Z 21 
A1L1Z O7  O7  O 0 1 N N N N N N 1.835 -7.210 49.763 6.273  0.899  -0.027 O7  A1L1Z 22 
A1L1Z H1  H1  H 0 1 N N N N N N 0.097 -6.427 51.651 5.096  -0.903 -1.516 H1  A1L1Z 23 
A1L1Z H2  H2  H 0 1 N N N N N N 0.707 -5.935 53.979 2.692  -1.409 -1.505 H2  A1L1Z 24 
A1L1Z H3  H3  H 0 1 N N N N N N 4.764 -6.991 53.142 2.087  1.600  1.497  H3  A1L1Z 25 
A1L1Z H4  H4  H 0 1 N N N N N N 4.170 -7.412 50.798 4.494  2.095  1.474  H4  A1L1Z 26 
A1L1Z H5  H5  H 0 1 N N N N N N 6.048 -3.651 59.856 -5.250 -0.001 -0.030 H5  A1L1Z 27 
A1L1Z H6  H6  H 0 1 N N N N N N 3.343 -5.881 59.887 -3.974 -2.507 0.997  H6  A1L1Z 28 
A1L1Z H7  H7  H 0 1 N N N N N N 7.470 -2.492 58.665 -4.777 2.854  0.711  H7  A1L1Z 29 
A1L1Z H8  H8  H 0 1 N N N N N N 6.972 -2.962 55.469 -1.668 3.257  -1.061 H8  A1L1Z 30 
A1L1Z H9  H9  H 0 1 N N N N N N 1.157 -7.725 56.950 0.929  -3.425 0.183  H9  A1L1Z 31 
A1L1Z H10 H10 H 0 1 N N N N N N 0.910 -7.077 49.591 6.787  0.379  0.604  H10 A1L1Z 32 
# 
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 
A1L1Z O7  C3  SING N N 1  
A1L1Z C3  C2  DOUB Y N 2  
A1L1Z C3  C4  SING Y N 3  
A1L1Z C2  C1  SING Y N 4  
A1L1Z C4  C5  DOUB Y N 5  
A1L1Z C1  C6  DOUB Y N 6  
A1L1Z C5  C6  SING Y N 7  
A1L1Z C6  C7  SING N N 8  
A1L1Z C7  O2  SING N N 9  
A1L1Z C7  C8  DOUB N N 10 
A1L1Z O2  C11 SING N N 11 
A1L1Z O5  C12 SING N N 12 
A1L1Z O6  C8  SING N N 13 
A1L1Z C8  C9  SING N N 14 
A1L1Z C11 C12 DOUB Y N 15 
A1L1Z C11 C10 SING Y N 16 
A1L1Z C12 C13 SING Y N 17 
A1L1Z C9  C10 SING N N 18 
A1L1Z C9  O1  DOUB N N 19 
A1L1Z C10 C15 DOUB Y N 20 
A1L1Z C13 O4  SING N N 21 
A1L1Z C13 C14 DOUB Y N 22 
A1L1Z C15 C14 SING Y N 23 
A1L1Z C15 O3  SING N N 24 
A1L1Z C4  H1  SING N N 25 
A1L1Z C5  H2  SING N N 26 
A1L1Z C1  H3  SING N N 27 
A1L1Z C2  H4  SING N N 28 
A1L1Z C14 H5  SING N N 29 
A1L1Z O3  H6  SING N N 30 
A1L1Z O4  H7  SING N N 31 
A1L1Z O5  H8  SING N N 32 
A1L1Z O6  H9  SING N N 33 
A1L1Z O7  H10 SING N N 34 
# 
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 
A1L1Z InChI            InChI                1.06  "InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H" 
A1L1Z InChIKey         InChI                1.06  ZDOTZEDNGNPOEW-UHFFFAOYSA-N                                                                          
A1L1Z SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)c(O)c3O2"                                                         
A1L1Z SMILES           CACTVS               3.385 "Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)c(O)c3O2"                                                         
A1L1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=C(C(=O)c3c(cc(c(c3O2)O)O)O)O)O"                                                         
A1L1Z SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=C(C(=O)c3c(cc(c(c3O2)O)O)O)O)O"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1L1Z 
_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-(4-hydroxyphenyl)-3,5,7,8-tetrakis(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 
A1L1Z "Create component" 2024-05-23 PDBJ 
A1L1Z "Initial release"  2025-05-28 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L1Z 
_pdbx_chem_comp_synonyms.name         "2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
