data_AQI
# 
_chem_comp.id                                    AQI 
_chem_comp.name                                  "(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 F N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-30 
_chem_comp.pdbx_modified_date                    2022-11-25 
_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                        293.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQI 
_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        7QC5 
_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 
AQI C13 C1  C 0  1 Y N N 1.072  20.985 -28.764 1.591  -1.582 0.479  C13 AQI 1  
AQI C15 C2  C 0  1 Y N N 0.141  21.898 -29.199 2.836  -0.980 0.299  C15 AQI 2  
AQI C17 C3  C 0  1 Y N N -0.589 22.601 -28.271 2.919  0.367  -0.027 C17 AQI 3  
AQI C18 C4  C 0  1 Y N N -0.374 22.404 -26.912 1.772  1.115  -0.176 C18 AQI 4  
AQI O21 O1  O -1 1 N N N -1.542 23.872 -29.893 4.318  2.183  -0.502 O21 AQI 5  
AQI C02 C5  C 0  1 Y N N -0.506 22.077 -21.590 -3.417 -1.243 -0.650 C02 AQI 6  
AQI C03 C6  C 0  1 Y N N -1.843 22.103 -21.789 -4.510 -0.589 -0.100 C03 AQI 7  
AQI C04 C7  C 0  1 Y N N -2.331 21.791 -23.025 -4.367 0.682  0.431  C04 AQI 8  
AQI C06 C8  C 0  1 Y N N -1.535 21.496 -24.104 -3.134 1.306  0.416  C06 AQI 9  
AQI C07 C9  C 0  1 Y N N -0.163 21.533 -23.897 -2.030 0.654  -0.136 C07 AQI 10 
AQI C08 C10 C 0  1 Y N N 0.351  21.808 -22.632 -2.176 -0.630 -0.665 C08 AQI 11 
AQI C09 C11 C 0  1 N N N 0.845  21.233 -24.987 -0.709 1.317  -0.155 C09 AQI 12 
AQI C11 C12 C 0  1 Y N N 0.562  21.478 -26.473 0.520  0.518  0.003  C11 AQI 13 
AQI C12 C13 C 0  1 Y N N 1.295  20.780 -27.414 0.437  -0.838 0.332  C12 AQI 14 
AQI F05 F1  F 0  1 N N N -3.656 21.805 -23.199 -5.435 1.314  0.965  F05 AQI 15 
AQI N19 N1  N 1  1 N N N -1.543 23.575 -28.748 4.243  1.001  -0.216 N19 AQI 16 
AQI O01 O2  O 0  1 N N N 0.031  22.373 -20.334 -3.564 -2.491 -1.170 O01 AQI 17 
AQI O10 O3  O 0  1 N N N 1.906  20.822 -24.625 -0.636 2.522  -0.301 O10 AQI 18 
AQI O14 O4  O 0  1 N N N 1.818  20.275 -29.703 1.513  -2.903 0.793  O14 AQI 19 
AQI O16 O5  O 0  1 N N N -0.070 22.106 -30.573 3.970  -1.713 0.444  O16 AQI 20 
AQI O20 O6  O 0  1 N N N -2.419 24.189 -27.851 5.259  0.341  -0.085 O20 AQI 21 
AQI H1  H1  H 0  1 N N N -0.940 22.976 -26.192 1.839  2.163  -0.429 H1  AQI 22 
AQI H2  H2  H 0  1 N N N -2.513 22.366 -20.984 -5.476 -1.072 -0.085 H2  AQI 23 
AQI H3  H3  H 0  1 N N N -1.956 21.247 -25.067 -3.025 2.299  0.826  H3  AQI 24 
AQI H4  H4  H 0  1 N N N 1.419  21.810 -22.470 -1.326 -1.139 -1.094 H4  AQI 25 
AQI H5  H5  H 0  1 N N N 2.045  20.072 -27.094 -0.528 -1.303 0.471  H5  AQI 26 
AQI H6  H6  H 0  1 N N N -0.674 22.536 -19.718 -3.793 -2.501 -2.109 H6  AQI 27 
AQI H7  H7  H 0  1 N N N 2.415  19.687 -29.255 1.469  -3.488 0.025  H7  AQI 28 
AQI H8  H8  H 0  1 N N N -0.679 22.825 -30.695 4.274  -2.132 -0.372 H8  AQI 29 
# 
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 
AQI O16 C15 SING N N 1  
AQI O21 N19 SING N N 2  
AQI O14 C13 SING N N 3  
AQI C15 C13 DOUB Y N 4  
AQI C15 C17 SING Y N 5  
AQI C13 C12 SING Y N 6  
AQI N19 C17 SING N N 7  
AQI N19 O20 DOUB N N 8  
AQI C17 C18 DOUB Y N 9  
AQI C12 C11 DOUB Y N 10 
AQI C18 C11 SING Y N 11 
AQI C11 C09 SING N N 12 
AQI C09 O10 DOUB N N 13 
AQI C09 C07 SING N N 14 
AQI C06 C07 DOUB Y N 15 
AQI C06 C04 SING Y N 16 
AQI C07 C08 SING Y N 17 
AQI F05 C04 SING N N 18 
AQI C04 C03 DOUB Y N 19 
AQI C08 C02 DOUB Y N 20 
AQI C03 C02 SING Y N 21 
AQI C02 O01 SING N N 22 
AQI C18 H1  SING N N 23 
AQI C03 H2  SING N N 24 
AQI C06 H3  SING N N 25 
AQI C08 H4  SING N N 26 
AQI C12 H5  SING N N 27 
AQI O01 H6  SING N N 28 
AQI O14 H7  SING N N 29 
AQI O16 H8  SING N N 30 
# 
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 
AQI InChI            InChI                1.06  "InChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H" 
AQI InChIKey         InChI                1.06  UHVIBVZISWKHAF-UHFFFAOYSA-N                                                                    
AQI SMILES_CANONICAL CACTVS               3.385 "Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O"                                              
AQI SMILES           CACTVS               3.385 "Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O"                                              
AQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1O)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]"                                              
AQI SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1O)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]"                                              
# 
_pdbx_chem_comp_identifier.comp_id           AQI 
_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-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      AQI 
_pdbx_chem_comp_synonyms.name         "(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AQI "Create component"  2021-11-30 PDBE 
AQI "Modify descriptor" 2022-08-22 RCSB 
AQI "Initial release"   2022-11-30 RCSB 
# 
