data_AQY # _chem_comp.id AQY _chem_comp.name "N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 F N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-25 _chem_comp.pdbx_modified_date 2018-01-12 _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 454.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQY _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 5WJJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 AQY C4 C1 C 0 1 Y N N 19.001 -6.147 1.999 4.014 -0.539 0.367 C4 AQY 1 AQY C5 C2 C 0 1 Y N N 18.932 -7.355 2.722 3.143 -1.531 0.815 C5 AQY 2 AQY C6 C3 C 0 1 Y N N 20.088 -7.938 3.208 3.589 -2.830 0.948 C6 AQY 3 AQY C7 C4 C 0 1 Y N N 21.306 -7.332 2.931 4.901 -3.149 0.636 C7 AQY 4 AQY C13 C5 C 0 1 Y N N 14.420 -4.186 -1.159 2.789 5.299 -0.004 C13 AQY 5 AQY C17 C6 C 0 1 Y N N 16.588 -5.189 2.134 2.266 1.248 -0.187 C17 AQY 6 AQY C20 C7 C 0 1 Y N N 17.004 -4.866 5.869 0.270 -1.566 -1.670 C20 AQY 7 AQY C22 C8 C 0 1 Y N N 14.725 -4.868 5.410 -1.173 -0.253 -0.426 C22 AQY 8 AQY C24 C9 C 0 1 N N N 12.283 -4.470 5.337 -3.487 -0.786 -0.393 C24 AQY 9 AQY C26 C10 C 0 1 Y N N 11.084 -4.426 6.200 -4.874 -0.466 0.008 C26 AQY 10 AQY C28 C11 C 0 1 Y N N 8.865 -3.664 6.724 -6.460 0.898 1.176 C28 AQY 11 AQY C1 C12 C 0 1 N N N 22.702 -5.491 1.919 7.196 -2.520 -0.148 C1 AQY 12 AQY C2 C13 C 0 1 Y N N 21.374 -6.141 2.198 5.771 -2.167 0.190 C2 AQY 13 AQY C3 C14 C 0 1 Y N N 20.228 -5.554 1.714 5.333 -0.865 0.054 C3 AQY 14 AQY F8 F1 F 0 1 N N N 22.431 -7.886 3.407 5.334 -4.422 0.767 F8 AQY 15 AQY C9 C15 C 0 1 Y N N 17.748 -5.591 1.468 3.538 0.856 0.217 C9 AQY 16 AQY N10 N1 N 0 1 Y N N 17.568 -5.453 0.149 4.255 1.960 0.446 N10 AQY 17 AQY C11 C16 C 0 1 Y N N 16.361 -4.980 -0.064 3.507 3.030 0.210 C11 AQY 18 AQY C12 C17 C 0 1 Y N N 15.688 -4.662 -1.261 3.775 4.410 0.297 C12 AQY 19 AQY C14 C18 C 0 1 Y N N 13.778 -4.029 0.078 1.525 4.842 -0.395 C14 AQY 20 AQY N15 N2 N 0 1 Y N N 14.415 -4.303 1.185 1.272 3.563 -0.482 N15 AQY 21 AQY N16 N3 N 0 1 Y N N 15.721 -4.793 1.140 2.260 2.619 -0.186 N16 AQY 22 AQY C18 C19 C 0 1 Y N N 16.288 -5.090 3.576 1.143 0.362 -0.544 C18 AQY 23 AQY C19 C20 C 0 1 Y N N 17.320 -4.990 4.531 1.343 -0.761 -1.363 C19 AQY 24 AQY N21 N4 N 0 1 Y N N 15.743 -4.813 6.269 -0.937 -1.298 -1.206 N21 AQY 25 AQY N23 N5 N 0 1 N N N 13.449 -4.776 5.955 -2.467 -0.016 0.036 N23 AQY 26 AQY O25 O1 O 0 1 N N N 12.196 -4.243 4.141 -3.267 -1.743 -1.109 O25 AQY 27 AQY C27 C21 C 0 1 Y N N 9.946 -3.669 5.854 -5.150 0.635 0.826 C27 AQY 28 AQY N29 N6 N 1 1 Y N N 8.915 -4.347 7.865 -7.443 0.128 0.748 N29 AQY 29 AQY O30 O2 O -1 1 N N N 7.779 -4.300 8.714 -8.770 0.431 1.136 O30 AQY 30 AQY C31 C22 C 0 1 Y N N 9.969 -5.070 8.233 -7.226 -0.917 -0.029 C31 AQY 31 AQY C32 C23 C 0 1 N N N 9.994 -5.834 9.539 -8.391 -1.758 -0.485 C32 AQY 32 AQY C33 C24 C 0 1 Y N N 11.082 -5.131 7.415 -5.948 -1.252 -0.426 C33 AQY 33 AQY C34 C25 C 0 1 Y N N 14.960 -5.000 4.039 -0.148 0.607 -0.063 C34 AQY 34 AQY H1 H1 H 0 1 N N N 17.976 -7.826 2.897 2.120 -1.283 1.059 H1 AQY 35 AQY H2 H2 H 0 1 N N N 20.044 -8.846 3.791 2.915 -3.599 1.295 H2 AQY 36 AQY H3 H3 H 0 1 N N N 13.888 -3.920 -2.061 2.980 6.360 0.063 H3 AQY 37 AQY H4 H4 H 0 1 N N N 17.797 -4.811 6.600 0.416 -2.429 -2.303 H4 AQY 38 AQY H5 H5 H 0 1 N N N 7.977 -3.102 6.473 -6.682 1.743 1.810 H5 AQY 39 AQY H6 H6 H 0 1 N N N 22.942 -4.784 2.727 7.261 -2.800 -1.200 H6 AQY 40 AQY H7 H7 H 0 1 N N N 23.484 -6.263 1.864 7.838 -1.660 0.040 H7 AQY 41 AQY H8 H8 H 0 1 N N N 22.652 -4.951 0.962 7.519 -3.357 0.471 H8 AQY 42 AQY H9 H9 H 0 1 N N N 20.279 -4.651 1.124 6.012 -0.100 -0.293 H9 AQY 43 AQY H10 H10 H 0 1 N N N 16.162 -4.792 -2.222 4.752 4.759 0.599 H10 AQY 44 AQY H11 H11 H 0 1 N N N 12.756 -3.681 0.115 0.748 5.556 -0.627 H11 AQY 45 AQY H12 H12 H 0 1 N N N 18.353 -5.010 4.217 2.326 -0.989 -1.748 H12 AQY 46 AQY H13 H13 H 0 1 N N N 13.383 -4.961 6.936 -2.633 0.702 0.666 H13 AQY 47 AQY H14 H14 H 0 1 N N N 9.916 -3.106 4.933 -4.351 1.269 1.180 H14 AQY 48 AQY H16 H16 H 0 1 N N N 10.399 -5.190 10.333 -8.777 -1.365 -1.425 H16 AQY 49 AQY H17 H17 H 0 1 N N N 8.972 -6.142 9.803 -8.061 -2.787 -0.630 H17 AQY 50 AQY H18 H18 H 0 1 N N N 10.629 -6.725 9.430 -9.176 -1.731 0.270 H18 AQY 51 AQY H19 H19 H 0 1 N N N 11.942 -5.715 7.707 -5.778 -2.108 -1.063 H19 AQY 52 AQY H20 H20 H 0 1 N N N 14.135 -5.033 3.343 -0.343 1.453 0.580 H20 AQY 53 # 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 AQY C12 C13 DOUB Y N 1 AQY C12 C11 SING Y N 2 AQY C13 C14 SING Y N 3 AQY C11 N10 DOUB Y N 4 AQY C11 N16 SING Y N 5 AQY C14 N15 DOUB Y N 6 AQY N10 C9 SING Y N 7 AQY N16 N15 SING Y N 8 AQY N16 C17 SING Y N 9 AQY C9 C4 SING N N 10 AQY C9 C17 DOUB Y N 11 AQY C3 C4 DOUB Y N 12 AQY C3 C2 SING Y N 13 AQY C1 C2 SING N N 14 AQY C4 C5 SING Y N 15 AQY C17 C18 SING N N 16 AQY C2 C7 DOUB Y N 17 AQY C5 C6 DOUB Y N 18 AQY C7 C6 SING Y N 19 AQY C7 F8 SING N N 20 AQY C18 C34 DOUB Y N 21 AQY C18 C19 SING Y N 22 AQY C34 C22 SING Y N 23 AQY O25 C24 DOUB N N 24 AQY C19 C20 DOUB Y N 25 AQY C24 N23 SING N N 26 AQY C24 C26 SING N N 27 AQY C22 N23 SING N N 28 AQY C22 N21 DOUB Y N 29 AQY C27 C26 DOUB Y N 30 AQY C27 C28 SING Y N 31 AQY C20 N21 SING Y N 32 AQY C26 C33 SING Y N 33 AQY C28 N29 DOUB Y N 34 AQY C33 C31 DOUB Y N 35 AQY N29 C31 SING Y N 36 AQY N29 O30 SING N N 37 AQY C31 C32 SING N N 38 AQY C5 H1 SING N N 39 AQY C6 H2 SING N N 40 AQY C13 H3 SING N N 41 AQY C20 H4 SING N N 42 AQY C28 H5 SING N N 43 AQY C1 H6 SING N N 44 AQY C1 H7 SING N N 45 AQY C1 H8 SING N N 46 AQY C3 H9 SING N N 47 AQY C12 H10 SING N N 48 AQY C14 H11 SING N N 49 AQY C19 H12 SING N N 50 AQY N23 H13 SING N N 51 AQY C27 H14 SING N N 52 AQY C32 H16 SING N N 53 AQY C32 H17 SING N N 54 AQY C32 H18 SING N N 55 AQY C33 H19 SING N N 56 AQY C34 H20 SING N N 57 # 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 AQY SMILES ACDLabs 12.01 "c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5" AQY InChI InChI 1.03 "InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)" AQY InChIKey InChI 1.03 RNPHICWBCUQEML-UHFFFAOYSA-N AQY SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1F)c2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c(C)c5)c4" AQY SMILES CACTVS 3.385 "Cc1cc(ccc1F)c2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c(C)c5)c4" AQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)NC(=O)c5cc[n+](c(c5)C)[O-]" AQY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)NC(=O)c5cc[n+](c(c5)C)[O-]" # 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 AQY "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide" AQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[2-(4-fluoranyl-3-methyl-phenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl]-2-methyl-1-oxidanidyl-pyridin-1-ium-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQY "Create component" 2017-07-25 RCSB AQY "Initial release" 2018-01-17 RCSB #