data_3KG # _chem_comp.id 3KG _chem_comp.name "3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H13 F3 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-03 _chem_comp.pdbx_modified_date 2014-11-14 _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 382.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KG _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 3WYK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 3KG C12 C12 C 0 1 Y N N 9.885 1.282 -20.345 1.755 3.608 -1.235 C12 3KG 1 3KG C11 C11 C 0 1 Y N N 8.723 1.431 -19.617 2.539 3.751 -0.104 C11 3KG 2 3KG C13 C13 C 0 1 Y N N 10.700 0.183 -20.145 1.639 2.374 -1.848 C13 3KG 3 3KG C19 C19 C 0 1 Y N N 9.530 -1.520 -23.642 -2.172 2.002 0.977 C19 3KG 4 3KG C20 C20 C 0 1 Y N N 9.479 -2.442 -24.663 -3.476 1.588 0.771 C20 3KG 5 3KG C10 C10 C 0 1 Y N N 8.381 0.475 -18.682 3.208 2.660 0.416 C10 3KG 6 3KG C14 C14 C 0 1 Y N N 10.367 -0.779 -19.213 2.305 1.280 -1.332 C14 3KG 7 3KG C18 C18 C 0 1 Y N N 8.797 -1.726 -22.494 -1.123 1.144 0.711 C18 3KG 8 3KG C5 C5 C 0 1 Y N N 7.954 -3.272 -16.485 4.262 -1.727 1.015 C5 3KG 9 3KG C26 C26 C 0 1 Y N N 7.955 -3.751 -23.378 -2.689 -0.549 0.029 C26 3KG 10 3KG C6 C6 C 0 1 Y N N 8.842 -2.550 -15.655 5.373 -0.909 1.220 C6 3KG 11 3KG C21 C21 C 0 1 Y N N 8.687 -3.562 -24.531 -3.733 0.314 0.297 C21 3KG 12 3KG C9 C9 C 0 1 Y N N 9.205 -0.618 -18.489 3.093 1.420 -0.198 C9 3KG 13 3KG C17 C17 C 0 1 Y N N 7.999 -2.840 -22.349 -1.379 -0.138 0.241 C17 3KG 14 3KG C4 C4 C 0 1 Y N N 7.974 -2.616 -17.697 3.269 -0.952 0.458 C4 3KG 15 3KG C28 C28 C 0 1 N N N 5.289 -3.953 -20.115 0.393 -3.077 -0.907 C28 3KG 16 3KG C27 C27 C 0 1 N N N 6.022 -3.651 -21.186 -0.596 -2.194 -0.622 C27 3KG 17 3KG C3 C3 C 0 1 N N N 7.297 -2.944 -18.912 1.917 -1.404 0.070 C3 3KG 18 3KG C2 C2 C 0 1 N N N 5.939 -3.588 -18.844 1.719 -2.718 -0.565 C2 3KG 19 3KG C22 C22 C 0 1 N N N 8.617 -4.567 -25.633 -5.155 -0.132 0.074 C22 3KG 20 3KG N7 N7 N 0 1 Y N N 9.394 -1.521 -16.305 5.083 0.303 0.817 N7 3KG 21 3KG N15 N15 N 0 1 N N N 7.906 -2.721 -20.030 0.866 -0.646 0.296 N15 3KG 22 3KG N8 N8 N 0 1 Y N N 8.856 -1.576 -17.536 3.771 0.312 0.327 N8 3KG 23 3KG N16 N16 N 0 1 N N N 7.263 -3.070 -21.172 -0.319 -1.010 -0.030 N16 3KG 24 3KG O1 O1 O 0 1 N N N 5.413 -3.790 -17.761 2.659 -3.466 -0.788 O1 3KG 25 3KG F23 F23 F 0 1 N N N 9.829 -5.132 -25.912 -5.424 -1.248 0.873 F23 3KG 26 3KG F24 F24 F 0 1 N N N 7.772 -5.608 -25.374 -6.029 0.906 0.414 F24 3KG 27 3KG F25 F25 F 0 1 N N N 8.143 -4.008 -26.783 -5.332 -0.469 -1.272 F25 3KG 28 3KG H1 H1 H 0 1 N N N 10.160 2.028 -21.076 1.230 4.461 -1.638 H1 3KG 29 3KG H2 H2 H 0 1 N N N 8.086 2.288 -19.777 2.627 4.716 0.372 H2 3KG 30 3KG H3 H3 H 0 1 N N N 11.606 0.076 -20.724 1.026 2.266 -2.731 H3 3KG 31 3KG H4 H4 H 0 1 N N N 10.144 -0.637 -23.741 -1.974 2.999 1.342 H4 3KG 32 3KG H5 H5 H 0 1 N N N 10.057 -2.288 -25.563 -4.294 2.261 0.980 H5 3KG 33 3KG H6 H6 H 0 1 N N N 7.475 0.580 -18.104 3.820 2.772 1.298 H6 3KG 34 3KG H7 H7 H 0 1 N N N 11.002 -1.638 -19.055 2.213 0.316 -1.811 H7 3KG 35 3KG H8 H8 H 0 1 N N N 8.849 -1.002 -21.694 -0.106 1.469 0.868 H8 3KG 36 3KG H9 H9 H 0 1 N N N 7.382 -4.150 -16.225 4.194 -2.780 1.248 H9 3KG 37 3KG H10 H10 H 0 1 N N N 7.336 -4.631 -23.281 -2.891 -1.545 -0.336 H10 3KG 38 3KG H11 H11 H 0 1 N N N 9.048 -2.799 -14.625 6.317 -1.223 1.641 H11 3KG 39 3KG H12 H12 H 0 1 N N N 4.316 -4.419 -20.173 0.176 -4.026 -1.375 H12 3KG 40 3KG H13 H13 H 0 1 N N N 5.600 -3.885 -22.152 -1.618 -2.439 -0.870 H13 3KG 41 # 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 3KG F25 C22 SING N N 1 3KG F23 C22 SING N N 2 3KG C22 F24 SING N N 3 3KG C22 C21 SING N N 4 3KG C20 C21 DOUB Y N 5 3KG C20 C19 SING Y N 6 3KG C21 C26 SING Y N 7 3KG C19 C18 DOUB Y N 8 3KG C26 C17 DOUB Y N 9 3KG C18 C17 SING Y N 10 3KG C17 N16 SING N N 11 3KG C27 N16 SING N N 12 3KG C27 C28 DOUB N N 13 3KG N16 N15 SING N N 14 3KG C12 C13 DOUB Y N 15 3KG C12 C11 SING Y N 16 3KG C13 C14 SING Y N 17 3KG C28 C2 SING N N 18 3KG N15 C3 DOUB N N 19 3KG C11 C10 DOUB Y N 20 3KG C14 C9 DOUB Y N 21 3KG C3 C2 SING N N 22 3KG C3 C4 SING N N 23 3KG C2 O1 DOUB N N 24 3KG C10 C9 SING Y N 25 3KG C9 N8 SING N N 26 3KG C4 N8 SING Y N 27 3KG C4 C5 DOUB Y N 28 3KG N8 N7 SING Y N 29 3KG C5 C6 SING Y N 30 3KG N7 C6 DOUB Y N 31 3KG C12 H1 SING N N 32 3KG C11 H2 SING N N 33 3KG C13 H3 SING N N 34 3KG C19 H4 SING N N 35 3KG C20 H5 SING N N 36 3KG C10 H6 SING N N 37 3KG C14 H7 SING N N 38 3KG C18 H8 SING N N 39 3KG C5 H9 SING N N 40 3KG C26 H10 SING N N 41 3KG C6 H11 SING N N 42 3KG C28 H12 SING N N 43 3KG C27 H13 SING N N 44 # 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 3KG SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C=C4" 3KG InChI InChI 1.03 "InChI=1S/C20H13F3N4O/c21-20(22,23)14-5-4-8-16(13-14)26-12-10-18(28)19(25-26)17-9-11-24-27(17)15-6-2-1-3-7-15/h1-13H" 3KG InChIKey InChI 1.03 YGKPLXQSJLTMCO-UHFFFAOYSA-N 3KG SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4" 3KG SMILES CACTVS 3.385 "FC(F)(F)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4" 3KG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F" 3KG SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)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 3KG "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one" 3KG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-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 3KG "Create component" 2014-09-03 PDBJ 3KG "Initial release" 2014-11-19 RCSB #