data_5Q6 # _chem_comp.id 5Q6 _chem_comp.name "[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 H12 F N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-09 _chem_comp.pdbx_modified_date 2016-11-18 _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 325.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Q6 _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 5EN4 _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 5Q6 C1 C1 C 0 1 Y N N 33.586 7.261 -10.705 4.209 1.196 -1.785 C1 5Q6 1 5Q6 C2 C2 C 0 1 Y N N 32.251 7.181 -10.352 3.068 0.572 -2.264 C2 5Q6 2 5Q6 C3 C3 C 0 1 Y N N 31.262 7.533 -11.259 2.246 -0.127 -1.409 C3 5Q6 3 5Q6 C4 C4 C 0 1 Y N N 31.600 7.981 -12.534 2.561 -0.211 -0.048 C4 5Q6 4 5Q6 C5 C5 C 0 1 N N N 30.559 8.314 -13.541 1.684 -0.958 0.871 C5 5Q6 5 5Q6 C6 C6 C 0 1 Y N N 29.171 7.734 -13.453 0.407 -1.524 0.379 C6 5Q6 6 5Q6 C7 C7 C 0 1 Y N N 28.056 8.556 -13.513 0.357 -2.853 -0.041 C7 5Q6 7 5Q6 C8 C8 C 0 1 Y N N 26.804 7.971 -13.455 -0.843 -3.374 -0.500 C8 5Q6 8 5Q6 C9 C9 C 0 1 Y N N 26.698 6.600 -13.339 -1.956 -2.552 -0.524 C9 5Q6 9 5Q6 C10 C10 C 0 1 Y N N 27.863 5.841 -13.282 -1.839 -1.230 -0.089 C10 5Q6 10 5Q6 C17 C11 C 0 1 Y N N 32.959 8.084 -12.881 3.715 0.420 0.436 C17 5Q6 11 5Q6 F F1 F 0 1 N N N 28.902 4.077 -15.230 -1.687 1.513 0.544 F 5Q6 12 5Q6 C16 C12 C 0 1 Y N N 28.390 3.539 -14.110 -2.895 1.009 0.211 C16 5Q6 13 5Q6 C15 C13 C 0 1 Y N N 28.436 2.163 -13.949 -4.010 1.835 0.183 C15 5Q6 14 5Q6 O2 O1 O 0 1 N N N 28.986 1.385 -14.912 -3.887 3.154 0.491 O2 5Q6 15 5Q6 C14 C14 C 0 1 Y N N 27.910 1.598 -12.793 -5.249 1.316 -0.160 C14 5Q6 16 5Q6 C13 C15 C 0 1 Y N N 27.345 2.409 -11.823 -5.380 -0.025 -0.475 C13 5Q6 17 5Q6 C12 C16 C 0 1 Y N N 27.307 3.783 -11.996 -4.277 -0.855 -0.450 C12 5Q6 18 5Q6 C11 C17 C 0 1 Y N N 27.839 4.363 -13.148 -3.026 -0.341 -0.112 C11 5Q6 19 5Q6 N N1 N 0 1 Y N N 29.089 6.398 -13.342 -0.680 -0.763 0.348 N 5Q6 20 5Q6 O1 O2 O 0 1 N N N 30.866 9.046 -14.481 2.009 -1.110 2.032 O1 5Q6 21 5Q6 O3 O3 O 0 1 N N N 33.330 8.664 -14.044 4.031 0.346 1.754 O3 5Q6 22 5Q6 C C18 C 0 1 Y N N 33.942 7.691 -11.976 4.538 1.118 -0.443 C 5Q6 23 5Q6 O O4 O 0 1 N N N 35.227 7.704 -12.378 5.660 1.733 0.019 O 5Q6 24 5Q6 H1 H1 H 0 1 N N N 34.351 6.989 -9.992 4.847 1.742 -2.464 H1 5Q6 25 5Q6 H2 H2 H 0 1 N N N 31.977 6.842 -9.364 2.822 0.635 -3.314 H2 5Q6 26 5Q6 H3 H3 H 0 1 N N N 30.223 7.459 -10.975 1.357 -0.610 -1.789 H3 5Q6 27 5Q6 H4 H4 H 0 1 N N N 28.163 9.627 -13.603 1.244 -3.468 -0.010 H4 5Q6 28 5Q6 H5 H5 H 0 1 N N N 25.915 8.583 -13.500 -0.908 -4.400 -0.831 H5 5Q6 29 5Q6 H6 H6 H 0 1 N N N 25.729 6.125 -13.293 -2.905 -2.928 -0.876 H6 5Q6 30 5Q6 H7 H7 H 0 1 N N N 28.939 0.473 -14.649 -3.694 3.719 -0.269 H7 5Q6 31 5Q6 H8 H8 H 0 1 N N N 27.942 0.528 -12.651 -6.116 1.960 -0.182 H8 5Q6 32 5Q6 H9 H9 H 0 1 N N N 26.932 1.968 -10.928 -6.347 -0.424 -0.741 H9 5Q6 33 5Q6 H10 H10 H 0 1 N N N 26.863 4.408 -11.235 -4.383 -1.901 -0.695 H10 5Q6 34 5Q6 H11 H11 H 0 1 N N N 32.557 8.956 -14.513 4.588 -0.410 1.983 H11 5Q6 35 5Q6 H12 H12 H 0 1 N N N 35.785 7.415 -11.666 6.449 1.174 0.003 H12 5Q6 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 5Q6 F C16 SING N N 1 5Q6 O2 C15 SING N N 2 5Q6 O1 C5 DOUB N N 3 5Q6 C16 C15 DOUB Y N 4 5Q6 C16 C11 SING Y N 5 5Q6 O3 C17 SING N N 6 5Q6 C15 C14 SING Y N 7 5Q6 C5 C6 SING N N 8 5Q6 C5 C4 SING N N 9 5Q6 C7 C8 DOUB Y N 10 5Q6 C7 C6 SING Y N 11 5Q6 C8 C9 SING Y N 12 5Q6 C6 N DOUB Y N 13 5Q6 N C10 SING Y N 14 5Q6 C9 C10 DOUB Y N 15 5Q6 C10 C11 SING N N 16 5Q6 C11 C12 DOUB Y N 17 5Q6 C17 C4 DOUB Y N 18 5Q6 C17 C SING Y N 19 5Q6 C14 C13 DOUB Y N 20 5Q6 C4 C3 SING Y N 21 5Q6 O C SING N N 22 5Q6 C12 C13 SING Y N 23 5Q6 C C1 DOUB Y N 24 5Q6 C3 C2 DOUB Y N 25 5Q6 C1 C2 SING Y N 26 5Q6 C1 H1 SING N N 27 5Q6 C2 H2 SING N N 28 5Q6 C3 H3 SING N N 29 5Q6 C7 H4 SING N N 30 5Q6 C8 H5 SING N N 31 5Q6 C9 H6 SING N N 32 5Q6 O2 H7 SING N N 33 5Q6 C14 H8 SING N N 34 5Q6 C13 H9 SING N N 35 5Q6 C12 H10 SING N N 36 5Q6 O3 H11 SING N N 37 5Q6 O H12 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 5Q6 InChI InChI 1.03 "InChI=1S/C18H12FNO4/c19-16-10(4-1-8-14(16)21)12-6-3-7-13(20-12)17(23)11-5-2-9-15(22)18(11)24/h1-9,21-22,24H" 5Q6 InChIKey InChI 1.03 OESDFRIOBRBPRO-UHFFFAOYSA-N 5Q6 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F" 5Q6 SMILES CACTVS 3.385 "Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F" 5Q6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)O" 5Q6 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)O" # 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 5Q6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[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 5Q6 "Create component" 2015-11-09 EBI 5Q6 "Initial release" 2016-11-23 RCSB #