data_6QJ # _chem_comp.id 6QJ _chem_comp.name "(4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-04 _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 323.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QJ _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 5L7T _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 6QJ C1 C1 C 0 1 Y N N -19.349 -43.026 -12.856 -3.036 -1.845 -0.047 C1 6QJ 1 6QJ C2 C2 C 0 1 Y N N -19.203 -41.643 -12.939 -2.126 -0.809 -0.034 C2 6QJ 2 6QJ C3 C3 C 0 1 Y N N -18.053 -41.043 -13.453 -2.575 0.510 -0.005 C3 6QJ 3 6QJ C4 C4 C 0 1 Y N N -17.931 -39.566 -13.514 -1.599 1.627 0.008 C4 6QJ 4 6QJ C5 C5 C 0 1 Y N N -19.041 -38.734 -13.586 -2.058 2.946 0.037 C5 6QJ 5 6QJ C6 C6 C 0 1 Y N N -18.846 -37.369 -13.684 -1.140 3.981 0.049 C6 6QJ 6 6QJ C7 C7 C 0 1 Y N N -17.559 -36.864 -13.707 0.212 3.671 0.032 C7 6QJ 7 6QJ C8 C8 C 0 1 Y N N -16.499 -37.758 -13.629 0.603 2.333 0.004 C8 6QJ 8 6QJ C9 C9 C 0 1 N N N -15.076 -37.270 -13.683 2.044 1.991 -0.014 C9 6QJ 9 6QJ C10 C10 C 0 1 Y N N -14.115 -37.619 -12.601 2.468 0.579 0.031 C10 6QJ 10 6QJ O1 O1 O 0 1 N N N -10.520 -38.004 -12.192 5.518 -1.407 -0.232 O1 6QJ 11 6QJ O2 O2 O 0 1 N N N -18.423 -45.175 -13.235 -5.292 -2.598 -0.048 O2 6QJ 12 6QJ F F1 F 0 1 N N N -11.424 -38.492 -9.628 3.644 -3.373 0.162 F 6QJ 13 6QJ C13 C11 C 0 1 Y N N -12.326 -38.243 -10.609 3.258 -2.079 0.115 C13 6QJ 14 6QJ C12 C12 C 0 1 Y N N -13.664 -38.229 -10.316 1.921 -1.750 0.267 C12 6QJ 15 6QJ C11 C13 C 0 1 Y N N -14.561 -37.921 -11.320 1.521 -0.432 0.226 C11 6QJ 16 6QJ C14 C14 C 0 1 Y N N -11.842 -37.969 -11.877 4.206 -1.080 -0.085 C14 6QJ 17 6QJ C15 C15 C 0 1 Y N N -12.749 -37.642 -12.875 3.816 0.246 -0.127 C15 6QJ 18 6QJ O O3 O 0 1 N N N -14.692 -36.600 -14.635 2.877 2.875 -0.067 O 6QJ 19 6QJ N N1 N 0 1 Y N N -16.671 -39.085 -13.528 -0.302 1.363 -0.003 N 6QJ 20 6QJ C16 C16 C 0 1 Y N N -17.025 -41.867 -13.897 -3.943 0.778 0.011 C16 6QJ 21 6QJ C17 C17 C 0 1 Y N N -17.143 -43.242 -13.833 -4.848 -0.262 -0.002 C17 6QJ 22 6QJ C18 C18 C 0 1 Y N N -18.297 -43.822 -13.317 -4.398 -1.575 -0.036 C18 6QJ 23 6QJ C C19 C 0 1 N N N -20.591 -43.645 -12.270 -2.552 -3.272 -0.078 C 6QJ 24 6QJ H1 H1 H 0 1 N N N -20.009 -41.013 -12.593 -1.067 -1.020 -0.046 H1 6QJ 25 6QJ H2 H2 H 0 1 N N N -20.039 -39.146 -13.566 -3.117 3.155 0.049 H2 6QJ 26 6QJ H3 H3 H 0 1 N N N -19.693 -36.702 -13.742 -1.469 5.010 0.071 H3 6QJ 27 6QJ H4 H4 H 0 1 N N N -17.383 -35.801 -13.784 0.953 4.457 0.041 H4 6QJ 28 6QJ H5 H5 H 0 1 N N N -10.017 -38.240 -11.422 5.782 -1.568 -1.148 H5 6QJ 29 6QJ H6 H6 H 0 1 N N N -19.269 -45.393 -12.861 -5.561 -2.875 -0.935 H6 6QJ 30 6QJ H7 H7 H 0 1 N N N -14.011 -38.455 -9.318 1.189 -2.530 0.422 H7 6QJ 31 6QJ H8 H8 H 0 1 N N N -15.620 -37.915 -11.107 0.478 -0.179 0.344 H8 6QJ 32 6QJ H9 H9 H 0 1 N N N -12.395 -37.405 -13.867 4.551 1.022 -0.283 H9 6QJ 33 6QJ H10 H10 H 0 1 N N N -16.123 -41.427 -14.297 -4.293 1.799 0.038 H10 6QJ 34 6QJ H11 H11 H 0 1 N N N -16.337 -43.868 -14.185 -5.908 -0.055 0.011 H11 6QJ 35 6QJ H12 H12 H 0 1 N N N -20.459 -43.778 -11.186 -2.426 -3.636 0.942 H12 6QJ 36 6QJ H13 H13 H 0 1 N N N -21.452 -42.986 -12.456 -3.282 -3.892 -0.598 H13 6QJ 37 6QJ H14 H14 H 0 1 N N N -20.770 -44.623 -12.740 -1.597 -3.320 -0.601 H14 6QJ 38 # 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 6QJ O C9 DOUB N N 1 6QJ C16 C17 DOUB Y N 2 6QJ C16 C3 SING Y N 3 6QJ C17 C18 SING Y N 4 6QJ C7 C6 DOUB Y N 5 6QJ C7 C8 SING Y N 6 6QJ C6 C5 SING Y N 7 6QJ C9 C8 SING N N 8 6QJ C9 C10 SING N N 9 6QJ C8 N DOUB Y N 10 6QJ C5 C4 DOUB Y N 11 6QJ N C4 SING Y N 12 6QJ C4 C3 SING N N 13 6QJ C3 C2 DOUB Y N 14 6QJ C18 O2 SING N N 15 6QJ C18 C1 DOUB Y N 16 6QJ C2 C1 SING Y N 17 6QJ C15 C10 DOUB Y N 18 6QJ C15 C14 SING Y N 19 6QJ C1 C SING N N 20 6QJ C10 C11 SING Y N 21 6QJ O1 C14 SING N N 22 6QJ C14 C13 DOUB Y N 23 6QJ C11 C12 DOUB Y N 24 6QJ C13 C12 SING Y N 25 6QJ C13 F SING N N 26 6QJ C2 H1 SING N N 27 6QJ C5 H2 SING N N 28 6QJ C6 H3 SING N N 29 6QJ C7 H4 SING N N 30 6QJ O1 H5 SING N N 31 6QJ O2 H6 SING N N 32 6QJ C12 H7 SING N N 33 6QJ C11 H8 SING N N 34 6QJ C15 H9 SING N N 35 6QJ C16 H10 SING N N 36 6QJ C17 H11 SING N N 37 6QJ C H12 SING N N 38 6QJ C H13 SING N N 39 6QJ C H14 SING N N 40 # 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 6QJ InChI InChI 1.03 "InChI=1S/C19H14FNO3/c1-11-9-12(6-8-17(11)22)15-3-2-4-16(21-15)19(24)13-5-7-14(20)18(23)10-13/h2-10,22-23H,1H3" 6QJ InChIKey InChI 1.03 QDDLZOOWBSJEFI-UHFFFAOYSA-N 6QJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3" 6QJ SMILES CACTVS 3.385 "Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3" 6QJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(c(c3)O)F" 6QJ SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(c(c3)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 6QJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-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 6QJ "Create component" 2016-06-04 EBI 6QJ "Initial release" 2016-12-21 RCSB #