data_3KB # _chem_comp.id 3KB _chem_comp.name "5-methoxy-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 "C21 H15 F3 N4 O2" _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 412.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KB _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 3WYL _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 3KB C26 C26 C 0 1 Y N N 9.947 1.729 -20.458 1.892 3.693 -1.631 C26 3KB 1 3KB C25 C25 C 0 1 Y N N 8.689 1.700 -19.899 2.686 3.963 -0.531 C25 3KB 2 3KB C27 C27 C 0 1 Y N N 10.886 0.773 -20.122 1.741 2.392 -2.076 C27 3KB 3 3KB C14 C14 C 0 1 Y N N 9.640 -0.777 -23.736 -2.054 2.507 0.794 C14 3KB 4 3KB C13 C13 C 0 1 Y N N 9.703 -1.640 -24.804 -3.371 2.107 0.651 C13 3KB 5 3KB C24 C24 C 0 1 Y N N 8.370 0.715 -18.990 3.330 2.933 0.127 C24 3KB 6 3KB C28 C28 C 0 1 Y N N 10.573 -0.219 -19.220 2.383 1.358 -1.422 C28 3KB 7 3KB C15 C15 C 0 1 Y N N 8.924 -1.140 -22.622 -1.032 1.592 0.637 C15 3KB 8 3KB C19 C19 C 0 1 Y N N 8.073 -2.873 -16.662 4.275 -1.362 1.298 C19 3KB 9 3KB C7 C7 C 0 1 Y N N 8.349 -3.210 -23.622 -2.650 -0.130 0.192 C7 3KB 10 3KB C20 C20 C 0 1 Y N N 8.906 -2.095 -15.826 5.409 -0.555 1.388 C20 3KB 11 3KB C8 C8 C 0 1 Y N N 9.057 -2.857 -24.742 -3.667 0.790 0.350 C8 3KB 12 3KB C23 C23 C 0 1 Y N N 9.315 -0.229 -18.666 3.180 1.626 -0.318 C23 3KB 13 3KB C6 C6 C 0 1 Y N N 8.274 -2.355 -22.557 -1.327 0.268 0.340 C6 3KB 14 3KB C18 C18 C 0 1 Y N N 8.154 -2.277 -17.901 3.298 -0.642 0.646 C18 3KB 15 3KB C4 C4 C 0 1 N N N 6.325 -3.322 -21.459 -0.609 -1.905 -0.252 C4 3KB 16 3KB C17 C17 C 0 1 N N N 7.552 -2.633 -19.140 1.933 -1.105 0.326 C17 3KB 17 3KB C3 C3 C 0 1 N N N 5.599 -3.662 -20.391 0.357 -2.847 -0.424 C3 3KB 18 3KB C29 C29 C 0 1 N N N 6.216 -3.314 -19.117 1.698 -2.480 -0.137 C29 3KB 19 3KB C1 C1 C 0 1 N N N 3.980 -4.836 -21.560 -1.328 -4.374 -1.121 C1 3KB 20 3KB C9 C9 C 0 1 N N N 9.093 -3.832 -25.871 -5.103 0.359 0.196 C9 3KB 21 3KB N21 N21 N 0 1 Y N N 9.480 -1.078 -16.476 5.147 0.600 0.829 N21 3KB 22 3KB N16 N16 N 0 1 N N N 8.171 -2.356 -20.240 0.904 -0.293 0.450 N16 3KB 23 3KB N22 N22 N 0 1 Y N N 9.004 -1.212 -17.731 3.832 0.580 0.347 N22 3KB 24 3KB N5 N5 N 0 1 N N N 7.551 -2.705 -21.408 -0.294 -0.662 0.180 N5 3KB 25 3KB O30 O30 O 0 1 N N N 5.662 -3.568 -18.064 2.619 -3.273 -0.269 O30 3KB 26 3KB O2 O2 O 0 1 N N N 4.368 -4.277 -20.304 0.049 -4.099 -0.858 O2 3KB 27 3KB F10 F10 F 0 1 N N N 9.872 -3.433 -26.927 -5.395 -0.635 1.136 F10 3KB 28 3KB F11 F11 F 0 1 N N N 9.559 -5.061 -25.472 -5.945 1.457 0.401 F11 3KB 29 3KB F12 F12 F 0 1 N N N 7.832 -4.029 -26.368 -5.302 -0.146 -1.094 F12 3KB 30 3KB H1 H1 H 0 1 N N N 10.202 2.505 -21.165 1.386 4.499 -2.141 H1 3KB 31 3KB H2 H2 H 0 1 N N N 7.956 2.445 -20.172 2.802 4.980 -0.186 H2 3KB 32 3KB H3 H3 H 0 1 N N N 11.869 0.804 -20.568 1.120 2.185 -2.935 H3 3KB 33 3KB H4 H4 H 0 1 N N N 10.148 0.175 -23.773 -1.826 3.537 1.025 H4 3KB 34 3KB H5 H5 H 0 1 N N N 10.257 -1.366 -25.690 -4.168 2.824 0.775 H5 3KB 35 3KB H6 H6 H 0 1 N N N 7.390 0.685 -18.538 3.950 3.145 0.985 H6 3KB 36 3KB H7 H7 H 0 1 N N N 11.300 -0.972 -18.954 2.264 0.343 -1.770 H7 3KB 37 3KB H8 H8 H 0 1 N N N 8.869 -0.463 -21.782 -0.004 1.906 0.745 H8 3KB 38 3KB H9 H9 H 0 1 N N N 7.498 -3.745 -16.389 4.181 -2.372 1.668 H9 3KB 39 3KB H10 H10 H 0 1 N N N 7.849 -4.166 -23.581 -2.882 -1.159 -0.039 H10 3KB 40 3KB H11 H11 H 0 1 N N N 9.062 -2.300 -14.777 6.347 -0.835 1.843 H11 3KB 41 3KB H12 H12 H 0 1 N N N 5.919 -3.549 -22.434 -1.639 -2.151 -0.467 H12 3KB 42 3KB H13 H13 H 0 1 N N N 2.997 -5.318 -21.459 -1.908 -4.228 -0.210 H13 3KB 43 3KB H14 H14 H 0 1 N N N 3.921 -4.037 -22.314 -1.692 -3.698 -1.895 H14 3KB 44 3KB H15 H15 H 0 1 N N N 4.724 -5.583 -21.874 -1.435 -5.404 -1.459 H15 3KB 45 # 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 3KB F10 C9 SING N N 1 3KB F12 C9 SING N N 2 3KB C9 F11 SING N N 3 3KB C9 C8 SING N N 4 3KB C13 C8 DOUB Y N 5 3KB C13 C14 SING Y N 6 3KB C8 C7 SING Y N 7 3KB C14 C15 DOUB Y N 8 3KB C7 C6 DOUB Y N 9 3KB C15 C6 SING Y N 10 3KB C6 N5 SING N N 11 3KB C1 O2 SING N N 12 3KB C4 N5 SING N N 13 3KB C4 C3 DOUB N N 14 3KB N5 N16 SING N N 15 3KB C26 C27 DOUB Y N 16 3KB C26 C25 SING Y N 17 3KB C3 O2 SING N N 18 3KB C3 C29 SING N N 19 3KB N16 C17 DOUB N N 20 3KB C27 C28 SING Y N 21 3KB C25 C24 DOUB Y N 22 3KB C28 C23 DOUB Y N 23 3KB C17 C29 SING N N 24 3KB C17 C18 SING N N 25 3KB C29 O30 DOUB N N 26 3KB C24 C23 SING Y N 27 3KB C23 N22 SING N N 28 3KB C18 N22 SING Y N 29 3KB C18 C19 DOUB Y N 30 3KB N22 N21 SING Y N 31 3KB C19 C20 SING Y N 32 3KB N21 C20 DOUB Y N 33 3KB C26 H1 SING N N 34 3KB C25 H2 SING N N 35 3KB C27 H3 SING N N 36 3KB C14 H4 SING N N 37 3KB C13 H5 SING N N 38 3KB C24 H6 SING N N 39 3KB C28 H7 SING N N 40 3KB C15 H8 SING N N 41 3KB C19 H9 SING N N 42 3KB C7 H10 SING N N 43 3KB C20 H11 SING N N 44 3KB C4 H12 SING N N 45 3KB C1 H13 SING N N 46 3KB C1 H14 SING N N 47 3KB C1 H15 SING N N 48 # 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 3KB SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C(OC)=C4" 3KB InChI InChI 1.03 "InChI=1S/C21H15F3N4O2/c1-30-18-13-27(16-9-5-6-14(12-16)21(22,23)24)26-19(20(18)29)17-10-11-25-28(17)15-7-3-2-4-8-15/h2-13H,1H3" 3KB InChIKey InChI 1.03 GZYJHHIEGNWBCR-UHFFFAOYSA-N 3KB SMILES_CANONICAL CACTVS 3.385 "COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F" 3KB SMILES CACTVS 3.385 "COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F" 3KB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F" 3KB SMILES "OpenEye OEToolkits" 1.7.6 "COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)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 3KB "SYSTEMATIC NAME" ACDLabs 12.01 "5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one" 3KB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-methoxy-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 3KB "Create component" 2014-09-03 PDBJ 3KB "Initial release" 2014-11-19 RCSB #