data_6QU
# 
_chem_comp.id                                    6QU 
_chem_comp.name                                  "[4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H11 F2 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-06 
_chem_comp.pdbx_modified_date                    2016-12-16 
_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                        343.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6QU 
_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        5L7W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
6QU C1  C1  C 0 1 Y N N -17.951 -43.830 -12.504 5.466  1.481  0.240  C1  6QU 1  
6QU C2  C2  C 0 1 Y N N -18.532 -42.989 -11.563 5.541  0.301  0.957  C2  6QU 2  
6QU C3  C3  C 0 1 Y N N -18.534 -41.609 -11.748 4.466  -0.565 0.983  C3  6QU 3  
6QU C4  C4  C 0 1 Y N N -17.975 -41.042 -12.894 3.301  -0.252 0.285  C4  6QU 4  
6QU C5  C5  C 0 1 Y N N -17.965 -39.575 -13.099 2.145  -1.181 0.312  C5  6QU 5  
6QU C6  C6  C 0 1 Y N N -19.115 -38.797 -13.223 2.270  -2.421 0.943  C6  6QU 6  
6QU C7  C7  C 0 1 Y N N -18.954 -37.429 -13.384 1.186  -3.281 0.963  C7  6QU 7  
6QU C8  C8  C 0 1 Y N N -17.685 -36.867 -13.441 0.007  -2.879 0.353  C8  6QU 8  
6QU F1  F1  F 0 1 N N N -16.847 -41.391 -14.918 2.098  1.251  -1.113 F1  6QU 9  
6QU C17 C9  C 0 1 Y N N -17.405 -41.887 -13.807 3.226  0.938  -0.439 C17 6QU 10 
6QU C   C10 C 0 1 Y N N -17.381 -43.273 -13.640 4.309  1.805  -0.454 C   6QU 11 
6QU O   O1  O 0 1 N N N -16.803 -44.012 -14.604 4.237  2.971  -1.148 O   6QU 12 
6QU N   N1  N 0 1 Y N N -16.717 -39.047 -13.150 1.005  -0.824 -0.258 N   6QU 13 
6QU C9  C11 C 0 1 Y N N -16.599 -37.706 -13.312 -0.050 -1.628 -0.260 C9  6QU 14 
6QU C10 C12 C 0 1 N N N -15.220 -37.131 -13.377 -1.304 -1.190 -0.916 C10 6QU 15 
6QU O1  O2  O 0 1 N N N -14.916 -36.403 -14.314 -1.536 -1.515 -2.064 O1  6QU 16 
6QU C11 C13 C 0 1 Y N N -14.223 -37.488 -12.334 -2.270 -0.360 -0.176 C11 6QU 17 
6QU C16 C14 C 0 1 Y N N -12.858 -37.432 -12.685 -3.509 -0.040 -0.751 C16 6QU 18 
6QU O3  O3  O 0 1 N N N -12.492 -37.042 -13.931 -3.824 -0.495 -1.990 O3  6QU 19 
6QU C15 C15 C 0 1 Y N N -11.883 -37.786 -11.760 -4.413 0.743  -0.044 C15 6QU 20 
6QU O2  O4  O 0 1 N N N -10.565 -37.744 -12.140 -5.618 1.057  -0.594 O2  6QU 21 
6QU C14 C16 C 0 1 Y N N -12.302 -38.137 -10.484 -4.088 1.205  1.223  C14 6QU 22 
6QU F   F2  F 0 1 N N N -11.370 -38.454 -9.572  -4.970 1.967  1.907  F   6QU 23 
6QU C13 C17 C 0 1 Y N N -13.622 -38.191 -10.105 -2.862 0.888  1.791  C13 6QU 24 
6QU C12 C18 C 0 1 Y N N -14.584 -37.867 -11.047 -1.958 0.109  1.105  C12 6QU 25 
6QU H1  H1  H 0 1 N N N -17.943 -44.899 -12.354 6.310  2.155  0.223  H1  6QU 26 
6QU H2  H2  H 0 1 N N N -18.987 -43.410 -10.679 6.443  0.056  1.498  H2  6QU 27 
6QU H3  H3  H 0 1 N N N -18.973 -40.970 -10.996 4.529  -1.486 1.544  H3  6QU 28 
6QU H4  H4  H 0 1 N N N -20.098 -39.244 -13.195 3.201  -2.705 1.409  H4  6QU 29 
6QU H5  H5  H 0 1 N N N -19.824 -36.794 -13.466 1.256  -4.245 1.445  H5  6QU 30 
6QU H6  H6  H 0 1 N N N -17.553 -35.804 -13.582 -0.856 -3.528 0.351  H6  6QU 31 
6QU H7  H7  H 0 1 N N N -16.853 -44.932 -14.371 3.900  3.716  -0.632 H7  6QU 32 
6QU H8  H8  H 0 1 N N N -13.252 -36.713 -14.396 -4.268 -1.354 -1.993 H8  6QU 33 
6QU H9  H9  H 0 1 N N N -10.016 -38.010 -11.411 -6.318 0.420  -0.397 H9  6QU 34 
6QU H10 H10 H 0 1 N N N -13.901 -38.478 -9.102  -2.617 1.253  2.778  H10 6QU 35 
6QU H11 H11 H 0 1 N N N -15.629 -37.910 -10.778 -1.007 -0.137 1.554  H11 6QU 36 
# 
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 
6QU F1  C17 SING N N 1  
6QU O   C   SING N N 2  
6QU O1  C10 DOUB N N 3  
6QU O3  C16 SING N N 4  
6QU C17 C   DOUB Y N 5  
6QU C17 C4  SING Y N 6  
6QU C   C1  SING Y N 7  
6QU C8  C7  DOUB Y N 8  
6QU C8  C9  SING Y N 9  
6QU C7  C6  SING Y N 10 
6QU C10 C9  SING N N 11 
6QU C10 C11 SING N N 12 
6QU C9  N   DOUB Y N 13 
6QU C6  C5  DOUB Y N 14 
6QU N   C5  SING Y N 15 
6QU C5  C4  SING N N 16 
6QU C4  C3  DOUB Y N 17 
6QU C16 C11 DOUB Y N 18 
6QU C16 C15 SING Y N 19 
6QU C1  C2  DOUB Y N 20 
6QU C11 C12 SING Y N 21 
6QU O2  C15 SING N N 22 
6QU C15 C14 DOUB Y N 23 
6QU C3  C2  SING Y N 24 
6QU C12 C13 DOUB Y N 25 
6QU C14 C13 SING Y N 26 
6QU C14 F   SING N N 27 
6QU C1  H1  SING N N 28 
6QU C2  H2  SING N N 29 
6QU C3  H3  SING N N 30 
6QU C6  H4  SING N N 31 
6QU C7  H5  SING N N 32 
6QU C8  H6  SING N N 33 
6QU O   H7  SING N N 34 
6QU O3  H8  SING N N 35 
6QU O2  H9  SING N N 36 
6QU C13 H10 SING N N 37 
6QU C12 H11 SING N N 38 
# 
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 
6QU InChI            InChI                1.03  "InChI=1S/C18H11F2NO4/c19-11-8-7-10(17(24)18(11)25)16(23)13-5-2-4-12(21-13)9-3-1-6-14(22)15(9)20/h1-8,22,24-25H" 
6QU InChIKey         InChI                1.03  ACRZIJAMHSRKJJ-UHFFFAOYSA-N                                                                                      
6QU SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(c1F)c2cccc(n2)C(=O)c3ccc(F)c(O)c3O"                                                                     
6QU SMILES           CACTVS               3.385 "Oc1cccc(c1F)c2cccc(n2)C(=O)c3ccc(F)c(O)c3O"                                                                     
6QU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3O)O)F"                                                                 
6QU SMILES           "OpenEye OEToolkits" 2.0.5 "c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3O)O)F"                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
6QU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6QU "Create component" 2016-06-06 EBI  
6QU "Initial release"  2016-12-21 RCSB 
# 
