data_QOI
# 
_chem_comp.id                                    QOI 
_chem_comp.name                                  "1,3,8-tris(oxidanyl)anthracene-9,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-10 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                        256.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QOI 
_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        8BGZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
QOI C4  C1  C 0 1 Y N N -40.866 -10.206 15.471 -1.445 -1.161 -0.045 C4  QOI 1  
QOI C5  C2  C 0 1 Y N N -40.151 -9.013  15.635 -2.544 -1.996 0.115  C5  QOI 2  
QOI C6  C3  C 0 1 Y N N -40.115 -8.379  16.874 -3.808 -1.452 0.282  C6  QOI 3  
QOI C7  C4  C 0 1 N N N -42.269 -11.958 16.411 -0.453 1.122  -0.206 C7  QOI 4  
QOI C8  C5  C 0 1 Y N N -42.299 -12.592 15.157 0.903  0.562  -0.076 C8  QOI 5  
QOI C10 C6  C 0 1 N N N -40.896 -10.833 14.221 -0.089 -1.726 -0.219 C10 QOI 6  
QOI C13 C7  C 0 1 Y N N -43.034 -14.415 13.722 3.282  0.858  0.183  C13 QOI 7  
QOI O16 O1  O 0 1 N N N -40.298 -10.337 13.261 0.059  -2.905 -0.472 O16 QOI 8  
QOI C9  C8  C 0 1 Y N N -41.613 -12.026 14.069 1.084  -0.836 -0.079 C9  QOI 9  
QOI C11 C9  C 0 1 Y N N -41.645 -12.659 12.825 2.361  -1.367 0.048  C11 QOI 10 
QOI C12 C10 C 0 1 Y N N -42.350 -13.846 12.653 3.456  -0.516 0.179  C12 QOI 11 
QOI O19 O2  O 0 1 N N N -42.364 -14.447 11.439 4.703  -1.038 0.303  O19 QOI 12 
QOI C14 C11 C 0 1 Y N N -43.002 -13.787 14.963 2.011  1.404  0.056  C14 QOI 13 
QOI O18 O3  O 0 1 N N N -43.662 -14.317 16.031 1.845  2.750  0.061  O18 QOI 14 
QOI O15 O4  O 0 1 N N N -42.868 -12.444 17.374 -0.608 2.304  -0.451 O15 QOI 15 
QOI C3  C12 C 0 1 Y N N -41.548 -10.765 16.562 -1.621 0.236  -0.037 C3  QOI 16 
QOI C1  C13 C 0 1 Y N N -40.787 -8.926  17.963 -3.988 -0.084 0.291  C1  QOI 17 
QOI C2  C14 C 0 1 Y N N -41.496 -10.111 17.800 -2.900 0.770  0.132  C2  QOI 18 
QOI O17 O5  O 0 1 N N N -42.168 -10.671 18.842 -3.082 2.114  0.142  O17 QOI 19 
QOI H1  H1  H 0 1 N N N -39.625 -8.583  14.796 -2.414 -3.068 0.109  H1  QOI 20 
QOI H2  H2  H 0 1 N N N -39.563 -7.458  16.991 -4.660 -2.105 0.406  H2  QOI 21 
QOI H3  H3  H 0 1 N N N -43.584 -15.335 13.590 4.138  1.508  0.285  H3  QOI 22 
QOI H4  H4  H 0 1 N N N -41.118 -12.223 11.989 2.504  -2.437 0.046  H4  QOI 23 
QOI H5  H5  H 0 1 N N N -42.884 -15.241 11.484 5.158  -1.175 -0.539 H5  QOI 24 
QOI H6  H6  H 0 1 N N N -43.535 -13.761 16.790 1.891  3.155  -0.817 H6  QOI 25 
QOI H7  H7  H 0 1 N N N -40.758 -8.435  18.925 -4.978 0.326  0.422  H7  QOI 26 
QOI H8  H8  H 0 1 N N N -42.594 -11.469 18.552 -3.254 2.494  -0.730 H8  QOI 27 
# 
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 
QOI O19 C12 SING N N 1  
QOI C12 C11 DOUB Y N 2  
QOI C12 C13 SING Y N 3  
QOI C11 C9  SING Y N 4  
QOI O16 C10 DOUB N N 5  
QOI C13 C14 DOUB Y N 6  
QOI C9  C10 SING N N 7  
QOI C9  C8  DOUB Y N 8  
QOI C10 C4  SING N N 9  
QOI C14 C8  SING Y N 10 
QOI C14 O18 SING N N 11 
QOI C8  C7  SING N N 12 
QOI C4  C5  DOUB Y N 13 
QOI C4  C3  SING Y N 14 
QOI C5  C6  SING Y N 15 
QOI C7  C3  SING N N 16 
QOI C7  O15 DOUB N N 17 
QOI C3  C2  DOUB Y N 18 
QOI C6  C1  DOUB Y N 19 
QOI C2  C1  SING Y N 20 
QOI C2  O17 SING N N 21 
QOI C5  H1  SING N N 22 
QOI C6  H2  SING N N 23 
QOI C13 H3  SING N N 24 
QOI C11 H4  SING N N 25 
QOI O19 H5  SING N N 26 
QOI O18 H6  SING N N 27 
QOI C1  H7  SING N N 28 
QOI O17 H8  SING N N 29 
# 
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 
QOI InChI            InChI                1.06    "InChI=1S/C14H8O5/c15-6-4-8-12(10(17)5-6)14(19)11-7(13(8)18)2-1-3-9(11)16/h1-5,15-17H" 
QOI InChIKey         InChI                1.06    VVEKCQAFOLKNKB-UHFFFAOYSA-N                                                            
QOI SMILES_CANONICAL CACTVS               3.385   "Oc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1"                                                  
QOI SMILES           CACTVS               3.385   "Oc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1"                                                  
QOI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O"                                                
QOI SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O"                                                
# 
_pdbx_chem_comp_identifier.comp_id           QOI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "1,3,8-tris(oxidanyl)anthracene-9,10-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 
QOI "Create component" 2022-11-10 PDBE 
QOI "Initial release"  2023-03-08 RCSB 
# 
