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 #