data_NUQ # _chem_comp.id NUQ _chem_comp.name "5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-16 _chem_comp.pdbx_modified_date 2020-02-14 _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 269.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUQ _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 6TQ2 _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 NUQ N1 N1 N 0 1 N N N 19.862 8.744 -8.176 -3.224 0.594 0.476 N1 NUQ 1 NUQ N3 N2 N 0 1 Y N N 16.564 11.955 -11.846 1.353 -3.064 0.131 N3 NUQ 2 NUQ C4 C1 C 0 1 N N N 20.274 9.715 -10.733 -1.125 0.312 -1.287 C4 NUQ 3 NUQ C5 C2 C 0 1 N N N 21.286 9.061 -10.097 -1.968 1.376 -1.398 C5 NUQ 4 NUQ C6 C3 C 0 1 N N N 21.117 8.527 -8.760 -3.035 1.510 -0.493 C6 NUQ 5 NUQ C7 C4 C 0 1 Y N N 17.905 10.585 -10.766 -0.436 -1.798 -0.117 C7 NUQ 6 NUQ C8 C5 C 0 1 Y N N 15.846 11.141 -11.049 0.255 -3.844 0.027 C8 NUQ 7 NUQ C10 C6 C 0 1 Y N N 18.948 12.349 -12.425 1.785 -0.548 0.102 C10 NUQ 8 NUQ C13 C7 C 0 1 Y N N 20.869 13.789 -13.798 3.383 1.712 0.225 C13 NUQ 9 NUQ C15 C8 C 0 1 Y N N 18.776 12.650 -13.774 1.419 0.525 0.917 C15 NUQ 10 NUQ F F1 F 0 1 N N N 21.820 14.475 -14.463 4.159 2.816 0.281 F NUQ 11 NUQ C12 C9 C 0 1 Y N N 21.059 13.537 -12.446 3.747 0.652 -0.590 C12 NUQ 12 NUQ C11 C10 C 0 1 Y N N 20.076 12.825 -11.760 2.959 -0.478 -0.651 C11 NUQ 13 NUQ C14 C11 C 0 1 Y N N 19.741 13.359 -14.482 2.219 1.648 0.975 C14 NUQ 14 NUQ C9 C12 C 0 1 Y N N 17.890 11.631 -11.687 0.936 -1.755 0.041 C9 NUQ 15 NUQ N2 N3 N 0 1 Y N N 16.611 10.295 -10.357 -0.801 -3.093 -0.119 N2 NUQ 16 NUQ C3 C13 C 0 1 N N N 19.003 9.837 -10.107 -1.340 -0.631 -0.259 C3 NUQ 17 NUQ C2 C14 C 0 1 N N N 18.864 9.378 -8.801 -2.388 -0.467 0.601 C2 NUQ 18 NUQ O O1 O 0 1 N N N 22.001 7.915 -8.134 -3.795 2.461 -0.586 O NUQ 19 NUQ C1 C15 C 0 1 N N N 19.638 8.231 -6.818 -4.341 0.749 1.410 C1 NUQ 20 NUQ H1 H1 H 0 1 N N N 16.198 12.667 -12.445 2.266 -3.370 0.250 H1 NUQ 21 NUQ H2 H2 H 0 1 N N N 20.437 10.141 -11.712 -0.303 0.192 -1.977 H2 NUQ 22 NUQ H3 H3 H 0 1 N N N 22.234 8.938 -10.600 -1.820 2.109 -2.178 H3 NUQ 23 NUQ H4 H4 H 0 1 N N N 14.769 11.170 -10.978 0.252 -4.924 0.060 H4 NUQ 24 NUQ H5 H5 H 0 1 N N N 17.878 12.327 -14.279 0.512 0.477 1.502 H5 NUQ 25 NUQ H6 H6 H 0 1 N N N 21.947 13.884 -11.938 4.651 0.711 -1.179 H6 NUQ 26 NUQ H7 H7 H 0 1 N N N 20.190 12.641 -10.702 3.249 -1.307 -1.279 H7 NUQ 27 NUQ H8 H8 H 0 1 N N N 19.616 13.569 -15.534 1.940 2.477 1.608 H8 NUQ 28 NUQ H10 H10 H 0 1 N N N 17.931 9.537 -8.281 -2.554 -1.189 1.388 H10 NUQ 29 NUQ H11 H11 H 0 1 N N N 20.554 7.741 -6.455 -4.898 1.653 1.163 H11 NUQ 30 NUQ H12 H12 H 0 1 N N N 19.378 9.065 -6.149 -5.001 -0.115 1.334 H12 NUQ 31 NUQ H13 H13 H 0 1 N N N 18.814 7.503 -6.833 -3.957 0.826 2.427 H13 NUQ 32 # # 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 NUQ C14 C13 DOUB Y N 1 NUQ C14 C15 SING Y N 2 NUQ F C13 SING N N 3 NUQ C13 C12 SING Y N 4 NUQ C15 C10 DOUB Y N 5 NUQ C12 C11 DOUB Y N 6 NUQ C10 C11 SING Y N 7 NUQ C10 C9 SING N N 8 NUQ N3 C9 SING Y N 9 NUQ N3 C8 SING Y N 10 NUQ C9 C7 DOUB Y N 11 NUQ C8 N2 DOUB Y N 12 NUQ C7 N2 SING Y N 13 NUQ C7 C3 SING N N 14 NUQ C4 C3 SING N N 15 NUQ C4 C5 DOUB N N 16 NUQ C3 C2 DOUB N N 17 NUQ C5 C6 SING N N 18 NUQ C2 N1 SING N N 19 NUQ C6 N1 SING N N 20 NUQ C6 O DOUB N N 21 NUQ N1 C1 SING N N 22 NUQ N3 H1 SING N N 23 NUQ C4 H2 SING N N 24 NUQ C5 H3 SING N N 25 NUQ C8 H4 SING N N 26 NUQ C15 H5 SING N N 27 NUQ C12 H6 SING N N 28 NUQ C11 H7 SING N N 29 NUQ C14 H8 SING N N 30 NUQ C2 H10 SING N N 31 NUQ C1 H11 SING N N 32 NUQ C1 H12 SING N N 33 NUQ C1 H13 SING N N 34 # # 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 NUQ InChI InChI 1.03 "InChI=1S/C15H12FN3O/c1-19-8-11(4-7-13(19)20)15-14(17-9-18-15)10-2-5-12(16)6-3-10/h2-9H,1H3,(H,17,18)" NUQ InChIKey InChI 1.03 QXLXUFQMLZRGPI-UHFFFAOYSA-N NUQ SMILES_CANONICAL CACTVS 3.385 "CN1C=C(C=CC1=O)c2nc[nH]c2c3ccc(F)cc3" NUQ SMILES CACTVS 3.385 "CN1C=C(C=CC1=O)c2nc[nH]c2c3ccc(F)cc3" NUQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C(C=CC1=O)c2c([nH]cn2)c3ccc(cc3)F" NUQ SMILES "OpenEye OEToolkits" 2.0.7 "CN1C=C(C=CC1=O)c2c([nH]cn2)c3ccc(cc3)F" # _pdbx_chem_comp_identifier.comp_id NUQ _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 "5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NUQ "Create component" 2019-12-16 PDBE NUQ "Initial release" 2020-02-19 RCSB ##