data_KZJ # _chem_comp.id KZJ _chem_comp.name "6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-28 _chem_comp.pdbx_modified_date 2020-01-24 _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 440.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZJ _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 6NSL _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 KZJ N14 N1 N 0 1 N N N 12.248 -7.355 26.174 2.731 0.086 0.414 N14 KZJ 1 KZJ C13 C1 C 0 1 N N N 11.535 -6.696 27.188 1.908 -0.899 0.005 C13 KZJ 2 KZJ C18 C2 C 0 1 Y N N 11.548 -8.267 25.302 4.109 -0.043 0.225 C18 KZJ 3 KZJ C17 C3 C 0 1 N N N 13.709 -6.039 28.138 0.018 0.351 0.790 C17 KZJ 4 KZJ C16 C4 C 0 1 N N N 14.350 -6.687 27.059 0.904 1.361 1.193 C16 KZJ 5 KZJ C15 C5 C 0 1 N N N 13.630 -7.313 26.104 2.234 1.209 1.004 C15 KZJ 6 KZJ C20 C6 C 0 1 N N N 8.459 -2.896 32.528 -4.263 -4.986 -0.198 C20 KZJ 7 KZJ C24 C7 C 0 1 N N N 16.434 -2.648 27.917 -2.054 3.982 -0.154 C24 KZJ 8 KZJ C11 C8 C 0 1 N N N 15.285 -1.673 29.893 -3.859 2.358 0.041 C11 KZJ 9 KZJ C12 C9 C 0 1 N N N 12.335 -6.022 28.207 0.514 -0.775 0.192 C12 KZJ 10 KZJ C27 C10 C 0 1 Y N N 11.209 -9.542 25.752 4.773 0.814 -0.646 C27 KZJ 11 KZJ C1 C11 C 0 1 Y N N 10.639 -3.910 30.840 -2.582 -2.717 -0.175 C1 KZJ 12 KZJ C2 C12 C 0 1 Y N N 11.662 -4.284 29.941 -1.728 -1.604 -0.171 C2 KZJ 13 KZJ N3 N2 N 0 1 Y N N 12.780 -3.646 29.756 -2.216 -0.385 -0.112 N3 KZJ 14 KZJ N4 N3 N 0 1 Y N N 12.904 -2.515 30.573 -3.595 -0.165 -0.053 N4 KZJ 15 KZJ C5 C13 C 0 1 Y N N 11.958 -2.058 31.473 -4.461 -1.217 -0.055 C5 KZJ 16 KZJ C6 C14 C 0 1 Y N N 10.737 -2.787 31.598 -3.947 -2.534 -0.117 C6 KZJ 17 KZJ N7 N4 N 0 1 N N N 11.511 -5.451 29.196 -0.351 -1.793 -0.229 N7 KZJ 18 KZJ C8 C15 C 0 1 Y N N 14.021 -1.682 30.669 -4.353 0.982 0.014 C8 KZJ 19 KZJ C9 C16 C 0 1 Y N N 13.657 -0.786 31.640 -5.680 0.575 0.051 C9 KZJ 20 KZJ N10 N5 N 0 1 Y N N 12.408 -1.002 32.138 -5.705 -0.746 0.008 N10 KZJ 21 KZJ N19 N6 N 0 1 N N N 9.773 -2.296 32.391 -4.807 -3.627 -0.127 N19 KZJ 22 KZJ O21 O1 O 0 1 N N N 10.312 -6.707 27.209 2.366 -1.897 -0.527 O21 KZJ 23 KZJ N22 N7 N 0 1 N N N 15.419 -2.644 28.964 -2.540 2.602 -0.086 N22 KZJ 24 KZJ O23 O2 O 0 1 N N N 16.132 -0.815 30.105 -4.639 3.282 0.180 O23 KZJ 25 KZJ C25 C17 C 0 1 N N N 16.002 -2.926 26.528 -0.585 4.232 0.193 C25 KZJ 26 KZJ C26 C18 C 0 1 N N N 16.448 -1.560 26.909 -1.054 4.326 -1.261 C26 KZJ 27 KZJ C28 C19 C 0 1 Y N N 10.573 -10.435 24.907 6.132 0.689 -0.834 C28 KZJ 28 KZJ C29 C20 C 0 1 Y N N 10.277 -10.064 23.596 6.843 -0.299 -0.149 C29 KZJ 29 KZJ C30 C21 C 0 1 Y N N 10.610 -8.783 23.147 6.173 -1.158 0.725 C30 KZJ 30 KZJ C31 C22 C 0 1 Y N N 11.230 -7.888 24.005 4.815 -1.025 0.913 C31 KZJ 31 KZJ C32 C23 C 0 1 N N N 9.648 -11.005 22.705 8.256 -0.432 -0.343 C32 KZJ 32 KZJ N33 N8 N 0 1 N N N 9.151 -11.773 22.023 9.377 -0.537 -0.496 N33 KZJ 33 KZJ H39 H1 H 0 1 N N N 14.296 -5.558 28.907 -1.046 0.465 0.943 H39 KZJ 34 KZJ H38 H2 H 0 1 N N N 15.428 -6.682 26.997 0.525 2.255 1.666 H38 KZJ 35 KZJ H37 H3 H 0 1 N N N 14.138 -7.786 25.276 2.911 1.987 1.324 H37 KZJ 36 KZJ H41 H4 H 0 1 N N N 7.857 -2.305 33.234 -3.685 -5.098 -1.115 H41 KZJ 37 KZJ H42 H5 H 0 1 N N N 7.960 -2.914 31.548 -3.619 -5.165 0.662 H42 KZJ 38 KZJ H43 H6 H 0 1 N N N 8.563 -3.924 32.906 -5.082 -5.705 -0.195 H43 KZJ 39 KZJ H45 H7 H 0 1 N N N 17.419 -3.048 28.199 -2.775 4.749 0.128 H45 KZJ 40 KZJ H50 H8 H 0 1 N N N 11.444 -9.834 26.765 4.223 1.577 -1.176 H50 KZJ 41 KZJ H34 H9 H 0 1 N N N 9.759 -4.531 30.927 -2.171 -3.715 -0.228 H34 KZJ 42 KZJ H35 H10 H 0 1 N N N 10.680 -5.969 29.397 0.011 -2.629 -0.562 H35 KZJ 43 KZJ H36 H11 H 0 1 N N N 14.299 0.014 31.978 -6.541 1.224 0.105 H36 KZJ 44 KZJ H40 H12 H 0 1 N N N 10.161 -2.278 33.312 -5.766 -3.490 -0.086 H40 KZJ 45 KZJ H44 H13 H 0 1 N N N 14.779 -3.412 28.996 -1.912 1.864 -0.133 H44 KZJ 46 KZJ H47 H14 H 0 1 N N N 14.941 -3.117 26.310 -0.340 5.163 0.704 H47 KZJ 47 KZJ H46 H15 H 0 1 N N N 16.629 -3.546 25.871 0.020 3.369 0.472 H46 KZJ 48 KZJ H48 H16 H 0 1 N N N 17.405 -1.169 26.534 -0.758 3.525 -1.938 H48 KZJ 49 KZJ H49 H17 H 0 1 N N N 15.717 -0.740 26.974 -1.118 5.319 -1.706 H49 KZJ 50 KZJ H51 H18 H 0 1 N N N 10.306 -11.419 25.263 6.647 1.355 -1.511 H51 KZJ 51 KZJ H52 H19 H 0 1 N N N 10.384 -8.491 22.132 6.719 -1.924 1.257 H52 KZJ 52 KZJ H53 H20 H 0 1 N N N 11.467 -6.891 23.663 4.296 -1.688 1.589 H53 KZJ 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 KZJ N33 C32 TRIP N N 1 KZJ C32 C29 SING N N 2 KZJ C30 C29 DOUB Y N 3 KZJ C30 C31 SING Y N 4 KZJ C29 C28 SING Y N 5 KZJ C31 C18 DOUB Y N 6 KZJ C28 C27 DOUB Y N 7 KZJ C18 C27 SING Y N 8 KZJ C18 N14 SING N N 9 KZJ C15 N14 SING N N 10 KZJ C15 C16 DOUB N N 11 KZJ N14 C13 SING N N 12 KZJ C25 C26 SING N N 13 KZJ C25 C24 SING N N 14 KZJ C26 C24 SING N N 15 KZJ C16 C17 SING N N 16 KZJ C13 O21 DOUB N N 17 KZJ C13 C12 SING N N 18 KZJ C24 N22 SING N N 19 KZJ C17 C12 DOUB N N 20 KZJ C12 N7 SING N N 21 KZJ N22 C11 SING N N 22 KZJ N7 C2 SING N N 23 KZJ N3 C2 DOUB Y N 24 KZJ N3 N4 SING Y N 25 KZJ C11 O23 DOUB N N 26 KZJ C11 C8 SING N N 27 KZJ C2 C1 SING Y N 28 KZJ N4 C8 SING Y N 29 KZJ N4 C5 SING Y N 30 KZJ C8 C9 DOUB Y N 31 KZJ C1 C6 DOUB Y N 32 KZJ C5 C6 SING Y N 33 KZJ C5 N10 DOUB Y N 34 KZJ C6 N19 SING N N 35 KZJ C9 N10 SING Y N 36 KZJ N19 C20 SING N N 37 KZJ C17 H39 SING N N 38 KZJ C16 H38 SING N N 39 KZJ C15 H37 SING N N 40 KZJ C20 H41 SING N N 41 KZJ C20 H42 SING N N 42 KZJ C20 H43 SING N N 43 KZJ C24 H45 SING N N 44 KZJ C27 H50 SING N N 45 KZJ C1 H34 SING N N 46 KZJ N7 H35 SING N N 47 KZJ C9 H36 SING N N 48 KZJ N19 H40 SING N N 49 KZJ N22 H44 SING N N 50 KZJ C25 H47 SING N N 51 KZJ C25 H46 SING N N 52 KZJ C26 H48 SING N N 53 KZJ C26 H49 SING N N 54 KZJ C28 H51 SING N N 55 KZJ C30 H52 SING N N 56 KZJ C31 H53 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 KZJ SMILES ACDLabs 12.01 "N1(C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC3)cn4)NC)c5ccc(cc5)C#N" KZJ InChI InChI 1.03 "InChI=1S/C23H20N8O2/c1-25-18-11-20(29-31-19(13-26-21(18)31)22(32)27-15-6-7-15)28-17-3-2-10-30(23(17)33)16-8-4-14(12-24)5-9-16/h2-5,8-11,13,15,25H,6-7H2,1H3,(H,27,32)(H,28,29)" KZJ InChIKey InChI 1.03 LMOIQLXOGZDGRD-UHFFFAOYSA-N KZJ SMILES_CANONICAL CACTVS 3.385 "CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5" KZJ SMILES CACTVS 3.385 "CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5" KZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N" KZJ SMILES "OpenEye OEToolkits" 2.0.7 "CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N" # # 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 KZJ "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide" KZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[[1-(4-cyanophenyl)-2-oxidanylidene-pyridin-3-yl]amino]-~{N}-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-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 KZJ "Create component" 2019-01-28 RCSB KZJ "Initial release" 2020-01-29 RCSB ##