data_KQE # _chem_comp.id KQE _chem_comp.name "6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H11 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 2019-06-18 _chem_comp.pdbx_modified_date 2019-06-21 _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 356.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KQE _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 6S11 _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 KQE C1 C1 C 0 1 Y N N 71.649 -59.465 -0.631 -0.641 0.671 0.013 C1 KQE 1 KQE C2 C2 C 0 1 Y N N 71.490 -59.168 -1.982 -1.000 -0.678 0.007 C2 KQE 2 KQE C3 C3 C 0 1 Y N N 71.573 -60.192 -2.923 -2.349 -1.036 0.001 C3 KQE 3 KQE C4 C4 C 0 1 Y N N 71.858 -61.483 -2.510 -3.322 -0.051 0.001 C4 KQE 4 KQE C5 C5 C 0 1 Y N N 71.999 -61.785 -1.164 -2.955 1.289 0.006 C5 KQE 5 KQE C6 C6 C 0 1 N N N 71.164 -63.276 -3.764 -5.586 0.674 -0.005 C6 KQE 6 KQE C7 C7 C 0 1 Y N N 71.322 -57.776 -2.428 0.044 -1.724 0.007 C7 KQE 7 KQE C9 C8 C 0 1 Y N N 70.444 -56.015 -3.414 1.988 -2.766 0.000 C9 KQE 8 KQE C10 C9 C 0 1 Y N N 69.488 -55.373 -4.235 3.393 -2.861 -0.007 C10 KQE 9 KQE C11 C10 C 0 1 Y N N 68.592 -56.159 -4.881 4.138 -1.723 -0.009 C11 KQE 10 KQE C13 C11 C 0 1 Y N N 67.608 -58.452 -5.389 4.325 0.772 -0.004 C13 KQE 11 KQE C16 C12 C 0 1 Y N N 65.803 -58.779 -6.922 6.447 1.880 -0.001 C16 KQE 12 KQE C17 C13 C 0 1 Y N N 66.671 -57.921 -6.268 5.721 0.706 -0.005 C17 KQE 13 KQE N N1 N 0 1 Y N N 71.390 -55.506 -2.605 1.030 -3.684 0.003 N KQE 14 KQE C C14 C 0 1 Y N N 71.896 -60.767 -0.228 -1.619 1.645 0.012 C KQE 15 KQE O O1 O 0 1 N N N 72.142 -62.436 -3.486 -4.637 -0.394 -0.005 O KQE 16 KQE C12 C15 C 0 1 Y N N 68.612 -57.598 -4.731 3.504 -0.464 -0.002 C12 KQE 17 KQE C14 C16 C 0 1 Y N N 67.619 -59.832 -5.196 3.724 2.034 0.003 C14 KQE 18 KQE C15 C17 C 0 1 Y N N 66.718 -60.608 -5.911 4.525 3.157 0.001 C15 KQE 19 KQE C8 C18 C 0 1 Y N N 71.929 -56.631 -2.001 -0.157 -3.087 0.001 C8 KQE 20 KQE F F1 F 0 1 N N N 71.451 -64.054 -4.756 -5.407 1.457 1.141 F KQE 21 KQE F1 F2 F 0 1 N N N 70.931 -64.054 -2.769 -5.399 1.464 -1.144 F1 KQE 22 KQE F2 F3 F 0 1 N N N 70.042 -62.664 -4.021 -6.882 0.145 -0.011 F2 KQE 23 KQE N1 N2 N 0 1 Y N N 65.819 -60.106 -6.768 5.840 3.051 -0.006 N1 KQE 24 KQE N2 N3 N 0 1 Y N N 69.491 -58.214 -3.997 2.192 -0.373 0.004 N2 KQE 25 KQE N3 N4 N 0 1 Y N N 70.388 -57.383 -3.342 1.401 -1.526 0.006 N3 KQE 26 KQE H1 H1 H 0 1 N N N 71.580 -58.678 0.105 0.402 0.952 0.022 H1 KQE 27 KQE H2 H2 H 0 1 N N N 71.416 -59.980 -3.970 -2.634 -2.078 -0.004 H2 KQE 28 KQE H3 H3 H 0 1 N N N 72.187 -62.801 -0.848 -3.716 2.055 0.005 H3 KQE 29 KQE H4 H4 H 0 1 N N N 69.472 -54.299 -4.343 3.875 -3.828 -0.012 H4 KQE 30 KQE H5 H5 H 0 1 N N N 67.850 -55.703 -5.519 5.216 -1.784 -0.014 H5 KQE 31 KQE H6 H6 H 0 1 N N N 65.073 -58.352 -7.594 7.526 1.839 -0.007 H6 KQE 32 KQE H7 H7 H 0 1 N N N 66.621 -56.856 -6.438 6.225 -0.249 -0.009 H7 KQE 33 KQE H8 H8 H 0 1 N N N 72.009 -60.991 0.822 -1.339 2.688 0.021 H8 KQE 34 KQE H9 H9 H 0 1 N N N 68.313 -60.287 -4.505 2.648 2.128 0.008 H9 KQE 35 KQE H10 H10 H 0 1 N N N 66.743 -61.678 -5.768 4.070 4.137 0.006 H10 KQE 36 KQE H11 H11 H 0 1 N N N 72.732 -56.605 -1.280 -1.116 -3.585 -0.004 H11 KQE 37 # # 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 KQE C16 N1 DOUB Y N 1 KQE C16 C17 SING Y N 2 KQE N1 C15 SING Y N 3 KQE C17 C13 DOUB Y N 4 KQE C15 C14 DOUB Y N 5 KQE C13 C14 SING Y N 6 KQE C13 C12 SING N N 7 KQE C11 C12 SING Y N 8 KQE C11 C10 DOUB Y N 9 KQE F C6 SING N N 10 KQE C12 N2 DOUB Y N 11 KQE C10 C9 SING Y N 12 KQE F2 C6 SING N N 13 KQE N2 N3 SING Y N 14 KQE C6 O SING N N 15 KQE C6 F1 SING N N 16 KQE O C4 SING N N 17 KQE C9 N3 SING Y N 18 KQE C9 N DOUB Y N 19 KQE N3 C7 SING Y N 20 KQE C3 C4 DOUB Y N 21 KQE C3 C2 SING Y N 22 KQE N C8 SING Y N 23 KQE C4 C5 SING Y N 24 KQE C7 C8 DOUB Y N 25 KQE C7 C2 SING N N 26 KQE C2 C1 DOUB Y N 27 KQE C5 C DOUB Y N 28 KQE C1 C SING Y N 29 KQE C1 H1 SING N N 30 KQE C3 H2 SING N N 31 KQE C5 H3 SING N N 32 KQE C10 H4 SING N N 33 KQE C11 H5 SING N N 34 KQE C16 H6 SING N N 35 KQE C17 H7 SING N N 36 KQE C H8 SING N N 37 KQE C14 H9 SING N N 38 KQE C15 H10 SING N N 39 KQE C8 H11 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 KQE InChI InChI 1.03 "InChI=1S/C18H11F3N4O/c19-18(20,21)26-14-3-1-2-13(10-14)16-11-23-17-5-4-15(24-25(16)17)12-6-8-22-9-7-12/h1-11H" KQE InChIKey InChI 1.03 SFBZOJORTROAIE-UHFFFAOYSA-N KQE SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)c2cnc3ccc(nn23)c4ccncc4" KQE SMILES CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)c2cnc3ccc(nn23)c4ccncc4" KQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OC(F)(F)F)c2cnc3n2nc(cc3)c4ccncc4" KQE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OC(F)(F)F)c2cnc3n2nc(cc3)c4ccncc4" # _pdbx_chem_comp_identifier.comp_id KQE _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 "6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KQE "Create component" 2019-06-18 PDBE KQE "Initial release" 2019-06-26 RCSB ##