data_QP3
# 
_chem_comp.id                                    QP3 
_chem_comp.name                                  1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 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                        284.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QP3 
_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        8BGY 
_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 
QP3 CAU C1  C 0 1 N N N 19.346 -15.224 13.702 2.891  3.106  0.058  CAU QP3 1  
QP3 OAT O1  O 0 1 N N N 19.808 -13.874 13.835 1.640  2.424  -0.046 OAT QP3 2  
QP3 CAL C2  C 0 1 Y N N 20.004 -13.393 15.103 1.674  1.068  -0.036 CAL QP3 3  
QP3 CAK C3  C 0 1 Y N N 19.461 -13.990 16.239 2.889  0.402  0.079  CAK QP3 4  
QP3 CAM C4  C 0 1 Y N N 20.786 -12.234 15.215 0.488  0.335  -0.134 CAM QP3 5  
QP3 CAN C5  C 0 1 N N N 21.333 -11.622 14.080 -0.810 1.023  -0.250 CAN QP3 6  
QP3 OAO O2  O 0 1 N N N 21.135 -12.092 12.959 -0.855 2.210  -0.511 OAO QP3 7  
QP3 CAP C6  C 0 1 Y N N 22.109 -10.468 14.221 -2.055 0.256  -0.046 CAP QP3 8  
QP3 CAQ C7  C 0 1 Y N N 22.665 -9.842  13.103 -3.273 0.913  0.138  CAQ QP3 9  
QP3 OAR O3  O 0 1 N N N 22.418 -10.400 11.889 -3.324 2.268  0.132  OAR QP3 10 
QP3 CAS C8  C 0 1 Y N N 23.439 -8.696  13.223 -4.435 0.170  0.329  CAS QP3 11 
QP3 CAA C9  C 0 1 Y N N 23.670 -8.156  14.484 -4.388 -1.209 0.336  CAA QP3 12 
QP3 CAB C10 C 0 1 Y N N 23.123 -8.767  15.610 -3.186 -1.875 0.154  CAB QP3 13 
QP3 CAC C11 C 0 1 Y N N 22.342 -9.922  15.487 -2.014 -1.152 -0.036 CAC QP3 14 
QP3 CAD C12 C 0 1 N N N 21.797 -10.529 16.622 -0.723 -1.847 -0.228 CAD QP3 15 
QP3 OAE O4  O 0 1 N N N 22.007 -10.049 17.738 -0.695 -3.038 -0.469 OAE QP3 16 
QP3 CAF C13 C 0 1 Y N N 21.017 -11.684 16.484 0.534  -1.074 -0.122 CAF QP3 17 
QP3 CAG C14 C 0 1 Y N N 20.470 -12.294 17.619 1.754  -1.724 -0.012 CAG QP3 18 
QP3 CAH C15 C 0 1 Y N N 19.697 -13.452 17.494 2.930  -0.982 0.091  CAH QP3 19 
QP3 OAI O5  O 0 1 N N N 19.118 -14.093 18.550 4.122  -1.620 0.203  OAI QP3 20 
QP3 CAJ C16 C 0 1 N N N 19.822 -14.191 19.786 5.289  -0.802 0.305  CAJ QP3 21 
QP3 H1  H1  H 0 1 N N N 19.235 -15.471 12.636 3.377  2.833  0.995  H1  QP3 22 
QP3 H2  H2  H 0 1 N N N 20.074 -15.908 14.162 3.530  2.822  -0.778 H2  QP3 23 
QP3 H3  H3  H 0 1 N N N 18.374 -15.330 14.206 2.721  4.182  0.037  H3  QP3 24 
QP3 H4  H4  H 0 1 N N N 18.853 -14.877 16.141 3.806  0.967  0.160  H4  QP3 25 
QP3 H5  H5  H 0 1 N N N 21.875 -11.172 11.999 -3.202 2.671  1.002  H5  QP3 26 
QP3 H6  H6  H 0 1 N N N 23.858 -8.228  12.345 -5.378 0.676  0.472  H6  QP3 27 
QP3 H7  H7  H 0 1 N N N 24.272 -7.265  14.590 -5.296 -1.775 0.484  H7  QP3 28 
QP3 H8  H8  H 0 1 N N N 23.303 -8.345  16.588 -3.160 -2.955 0.161  H8  QP3 29 
QP3 H9  H9  H 0 1 N N N 20.646 -11.868 18.596 1.793  -2.803 -0.002 H9  QP3 30 
QP3 H10 H10 H 0 1 N N N 19.207 -14.736 20.517 5.374  -0.178 -0.585 H10 QP3 31 
QP3 H11 H11 H 0 1 N N N 20.767 -14.731 19.628 5.212  -0.168 1.188  H11 QP3 32 
QP3 H12 H12 H 0 1 N N N 20.036 -13.182 20.167 6.172  -1.436 0.388  H12 QP3 33 
# 
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 
QP3 OAR CAQ SING N N 1  
QP3 OAO CAN DOUB N N 2  
QP3 CAQ CAS DOUB Y N 3  
QP3 CAQ CAP SING Y N 4  
QP3 CAS CAA SING Y N 5  
QP3 CAU OAT SING N N 6  
QP3 OAT CAL SING N N 7  
QP3 CAN CAP SING N N 8  
QP3 CAN CAM SING N N 9  
QP3 CAP CAC DOUB Y N 10 
QP3 CAA CAB DOUB Y N 11 
QP3 CAL CAM DOUB Y N 12 
QP3 CAL CAK SING Y N 13 
QP3 CAM CAF SING Y N 14 
QP3 CAC CAB SING Y N 15 
QP3 CAC CAD SING N N 16 
QP3 CAK CAH DOUB Y N 17 
QP3 CAF CAD SING N N 18 
QP3 CAF CAG DOUB Y N 19 
QP3 CAD OAE DOUB N N 20 
QP3 CAH CAG SING Y N 21 
QP3 CAH OAI SING N N 22 
QP3 OAI CAJ SING N N 23 
QP3 CAU H1  SING N N 24 
QP3 CAU H2  SING N N 25 
QP3 CAU H3  SING N N 26 
QP3 CAK H4  SING N N 27 
QP3 OAR H5  SING N N 28 
QP3 CAS H6  SING N N 29 
QP3 CAA H7  SING N N 30 
QP3 CAB H8  SING N N 31 
QP3 CAG H9  SING N N 32 
QP3 CAJ H10 SING N N 33 
QP3 CAJ H11 SING N N 34 
QP3 CAJ H12 SING N N 35 
# 
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 
QP3 InChI            InChI                1.06    "InChI=1S/C16H12O5/c1-20-8-6-10-14(12(7-8)21-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3" 
QP3 InChIKey         InChI                1.06    MCHNUYTWURIGNT-UHFFFAOYSA-N                                                                       
QP3 SMILES_CANONICAL CACTVS               3.385   "COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1"                                                           
QP3 SMILES           CACTVS               3.385   "COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1"                                                           
QP3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cc2c(c(c1)OC)C(=O)c3c(cccc3O)C2=O"                                                           
QP3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cc2c(c(c1)OC)C(=O)c3c(cccc3O)C2=O"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           QP3 
_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-dimethoxy-8-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 
QP3 "Create component" 2022-11-10 PDBE 
QP3 "Initial release"  2023-03-08 RCSB 
# 
