data_LKR
# 
_chem_comp.id                                    LKR 
_chem_comp.name                                  "3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one" 
_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                         Robinetin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-25 
_chem_comp.pdbx_modified_date                    2023-10-20 
_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                     LKR 
_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        8HI9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
LKR C4  C1  C 0 1 Y N N -14.951 -8.650  -45.615 -3.105 1.618  -0.422 C4  LKR 1  
LKR C5  C2  C 0 1 Y N N -14.469 -9.059  -44.385 -2.242 0.563  -0.161 C5  LKR 2  
LKR C6  C3  C 0 1 Y N N -13.968 -10.329 -44.152 -2.775 -0.703 0.138  C6  LKR 3  
LKR C7  C4  C 0 1 N N N -14.061 -8.383  -42.135 -0.042 -0.260 0.057  C7  LKR 4  
LKR C8  C5  C 0 1 N N N -13.569 -9.621  -41.833 -0.454 -1.524 0.357  C8  LKR 5  
LKR C10 C6  C 0 1 Y N N -14.211 -7.275  -41.181 1.404  0.021  0.003  C10 LKR 6  
LKR C13 C7  C 0 1 Y N N -14.518 -5.153  -39.399 4.129  0.550  -0.099 C13 LKR 7  
LKR C15 C8  C 0 1 Y N N -13.163 -6.911  -40.329 2.257  -0.831 -0.705 C15 LKR 8  
LKR C1  C9  C 0 1 Y N N -13.962 -11.228 -45.228 -4.156 -0.895 0.171  C1  LKR 9  
LKR C11 C10 C 0 1 Y N N -15.405 -6.548  -41.142 1.924  1.143  0.654  C11 LKR 10 
LKR C12 C11 C 0 1 Y N N -15.561 -5.506  -40.251 3.281  1.404  0.602  C12 LKR 11 
LKR C14 C12 C 0 1 Y N N -13.320 -5.863  -39.443 3.613  -0.564 -0.753 C14 LKR 12 
LKR C2  C13 C 0 1 Y N N -14.424 -10.854 -46.457 -4.993 0.154  -0.089 C2  LKR 13 
LKR C3  C14 C 0 1 Y N N -14.924 -9.565  -46.659 -4.474 1.413  -0.380 C3  LKR 14 
LKR C9  C15 C 0 1 N N N -13.483 -10.671 -42.825 -1.842 -1.811 0.413  C9  LKR 15 
LKR O1  O1  O 0 1 N N N -14.527 -8.115  -43.395 -0.905 0.740  -0.191 O1  LKR 16 
LKR O2  O2  O 0 1 N N N -13.020 -11.782 -42.531 -2.248 -2.931 0.679  O2  LKR 17 
LKR O3  O3  O 0 1 N N N -13.124 -9.909  -40.584 0.458  -2.503 0.601  O3  LKR 18 
LKR O4  O4  O 0 1 N N N -15.382 -9.220  -47.884 -5.318 2.446  -0.636 O4  LKR 19 
LKR O5  O5  O 0 1 N N N -14.672 -4.117  -38.524 5.463  0.809  -0.148 O5  LKR 20 
LKR O6  O6  O 0 1 N N N -12.322 -5.485  -38.589 4.443  -1.393 -1.442 O6  LKR 21 
LKR O7  O7  O 0 1 N N N -16.726 -4.792  -40.182 3.788  2.495  1.236  O7  LKR 22 
LKR H1  H1  H 0 1 N N N -15.336 -7.651  -45.759 -2.710 2.596  -0.653 H1  LKR 23 
LKR H2  H2  H 0 1 N N N -12.228 -7.451  -40.364 1.857  -1.696 -1.213 H2  LKR 24 
LKR H3  H3  H 0 1 N N N -13.587 -12.230 -45.083 -4.563 -1.869 0.401  H3  LKR 25 
LKR H4  H4  H 0 1 N N N -16.211 -6.804  -41.814 1.267  1.806  1.198  H4  LKR 26 
LKR H5  H5  H 0 1 N N N -14.403 -11.557 -47.276 -6.062 0.006  -0.064 H5  LKR 27 
LKR H6  H6  H 0 1 N N N -12.809 -10.805 -40.558 0.067  -3.364 0.805  H6  LKR 28 
LKR H7  H7  H 0 1 N N N -15.687 -8.320  -47.867 -5.574 2.948  0.150  H7  LKR 29 
LKR H8  H8  H 0 1 N N N -13.875 -4.007  -38.019 5.969  0.403  0.568  H8  LKR 30 
LKR H9  H9  H 0 1 N N N -12.616 -4.751  -38.062 4.562  -1.148 -2.370 H9  LKR 31 
LKR H10 H10 H 0 1 N N N -16.647 -4.120  -39.515 4.056  2.329  2.151  H10 LKR 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 
LKR O4  C3  SING N N 1  
LKR C3  C2  DOUB Y N 2  
LKR C3  C4  SING Y N 3  
LKR C2  C1  SING Y N 4  
LKR C4  C5  DOUB Y N 5  
LKR C1  C6  DOUB Y N 6  
LKR C5  C6  SING Y N 7  
LKR C5  O1  SING N N 8  
LKR C6  C9  SING N N 9  
LKR O1  C7  SING N N 10 
LKR C9  O2  DOUB N N 11 
LKR C9  C8  SING N N 12 
LKR C7  C8  DOUB N N 13 
LKR C7  C10 SING N N 14 
LKR C8  O3  SING N N 15 
LKR C10 C11 DOUB Y N 16 
LKR C10 C15 SING Y N 17 
LKR C11 C12 SING Y N 18 
LKR C15 C14 DOUB Y N 19 
LKR C12 O7  SING N N 20 
LKR C12 C13 DOUB Y N 21 
LKR C14 C13 SING Y N 22 
LKR C14 O6  SING N N 23 
LKR C13 O5  SING N N 24 
LKR C4  H1  SING N N 25 
LKR C15 H2  SING N N 26 
LKR C1  H3  SING N N 27 
LKR C11 H4  SING N N 28 
LKR C2  H5  SING N N 29 
LKR O3  H6  SING N N 30 
LKR O4  H7  SING N N 31 
LKR O5  H8  SING N N 32 
LKR O6  H9  SING N N 33 
LKR 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 
LKR InChI            InChI                1.06  "InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H" 
LKR InChIKey         InChI                1.06  SOEDEYVDCDYMMH-UHFFFAOYSA-N                                                                           
LKR SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O"                                                          
LKR SMILES           CACTVS               3.385 "Oc1ccc2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O"                                                          
LKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)OC(=C(C2=O)O)c3cc(c(c(c3)O)O)O"                                                          
LKR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)OC(=C(C2=O)O)c3cc(c(c(c3)O)O)O"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           LKR 
_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        "3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]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 
LKR "Create component" 2022-11-25 PDBJ 
LKR "Initial release"  2023-10-25 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      LKR 
_pdbx_chem_comp_synonyms.name         Robinetin 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
