data_0KF # _chem_comp.id 0KF _chem_comp.name "N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-02 _chem_comp.pdbx_modified_date 2013-03-01 _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 431.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KF _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 3VO3 _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 0KF C3 C3 C 0 1 Y N N 28.702 -29.284 -11.436 1.683 2.724 2.406 C3 0KF 1 0KF C4 C4 C 0 1 Y N N 29.374 -29.649 -12.576 2.418 1.685 1.868 C4 0KF 2 0KF C2 C2 C 0 1 Y N N 27.351 -29.023 -11.450 0.739 3.377 1.637 C2 0KF 3 0KF C6 C6 C 0 1 Y N N 27.331 -29.475 -13.811 1.269 1.956 -0.226 C6 0KF 4 0KF C11 C11 C 0 1 Y N N 30.696 -31.320 -17.222 4.815 -1.610 -1.403 C11 0KF 5 0KF C23 C23 C 0 1 Y N N 21.748 -26.218 -11.397 -3.435 -0.102 -0.111 C23 0KF 6 0KF C5 C5 C 0 1 Y N N 28.685 -29.732 -13.765 2.213 1.298 0.549 C5 0KF 7 0KF C1 C1 C 0 1 Y N N 26.680 -29.120 -12.648 0.529 2.994 0.319 C1 0KF 8 0KF C10 C10 C 0 1 Y N N 30.031 -30.113 -17.156 5.038 -1.021 -0.170 C10 0KF 9 0KF C12 C12 C 0 1 Y N N 31.382 -31.299 -18.460 5.913 -2.446 -1.618 C12 0KF 10 0KF C24 C24 C 0 1 Y N N 21.684 -24.883 -11.292 -4.710 -0.203 -0.577 C24 0KF 11 0KF C21 C21 C 0 1 Y N N 23.641 -25.291 -11.895 -3.997 1.776 -1.109 C21 0KF 12 0KF C20 C20 C 0 1 Y N N 24.926 -25.209 -12.286 -3.797 3.089 -1.575 C20 0KF 13 0KF C19 C19 C 0 1 Y N N 25.495 -26.495 -12.568 -2.603 3.700 -1.349 C19 0KF 14 0KF C18 C18 C 0 1 Y N N 24.801 -27.649 -12.432 -1.585 3.022 -0.657 C18 0KF 15 0KF C8 C8 C 0 1 N N N 29.173 -29.573 -16.146 4.167 -0.057 0.520 C8 0KF 16 0KF C27 C27 C 0 1 N N N 19.352 -24.668 -10.551 -5.098 -2.425 0.184 C27 0KF 17 0KF C30 C30 C 0 1 N N N 17.436 -23.791 -9.054 -6.494 -3.980 1.726 C30 0KF 18 0KF C31 C31 C 0 1 N N N 16.898 -23.903 -10.447 -5.431 -4.850 1.052 C31 0KF 19 0KF C29 C29 C 0 1 N N N 18.359 -23.631 -10.228 -5.996 -3.628 0.323 C29 0KF 20 0KF C16 C16 C 0 1 N N N 32.245 -32.345 -19.037 6.143 -3.313 -2.829 C16 0KF 21 0KF C15 C15 C 0 1 N N N 29.918 -28.160 -18.754 6.864 -1.166 1.552 C15 0KF 22 0KF N13 N13 N 0 1 Y N N 31.169 -30.166 -19.131 6.706 -2.342 -0.583 N13 0KF 23 0KF N25 N25 N 0 1 Y N N 22.886 -24.278 -11.606 -5.031 0.946 -1.179 N25 0KF 24 0KF N32 N32 N 0 1 Y N N 23.602 -27.691 -12.040 -1.768 1.799 -0.222 N32 0KF 25 0KF N22 N22 N 0 1 Y N N 23.030 -26.490 -11.777 -2.984 1.142 -0.438 N22 0KF 26 0KF N14 N14 N 0 1 Y N N 30.360 -29.471 -18.321 6.230 -1.516 0.278 N14 0KF 27 0KF N7 N7 N 0 1 N N N 29.395 -30.105 -14.908 2.961 0.251 0.002 N7 0KF 28 0KF N26 N26 N 0 1 N N N 20.564 -24.142 -10.943 -5.544 -1.322 -0.448 N26 0KF 29 0KF O9 O9 O 0 1 N N N 28.308 -28.749 -16.392 4.535 0.462 1.556 O9 0KF 30 0KF O28 O28 O 0 1 N N N 19.077 -25.856 -10.448 -3.976 -2.450 0.642 O28 0KF 31 0KF O17 O17 O 0 1 N N N 25.320 -28.893 -12.713 -0.396 3.640 -0.437 O17 0KF 32 0KF H1 H1 H 0 1 N N N 29.246 -29.200 -10.507 1.844 3.023 3.431 H1 0KF 33 0KF H2 H2 H 0 1 N N N 30.431 -29.868 -12.541 3.152 1.174 2.472 H2 0KF 34 0KF H3 H3 H 0 1 N N N 26.830 -28.749 -10.544 0.163 4.186 2.061 H3 0KF 35 0KF H4 H4 H 0 1 N N N 26.789 -29.550 -14.742 1.107 1.657 -1.252 H4 0KF 36 0KF H5 H5 H 0 1 N N N 30.694 -32.111 -16.487 3.969 -1.458 -2.057 H5 0KF 37 0KF H6 H6 H 0 1 N N N 20.954 -26.928 -11.219 -2.886 -0.864 0.423 H6 0KF 38 0KF H7 H7 H 0 1 N N N 25.468 -24.279 -12.377 -4.583 3.605 -2.106 H7 0KF 39 0KF H8 H8 H 0 1 N N N 26.521 -26.545 -12.903 -2.437 4.707 -1.701 H8 0KF 40 0KF H9 H9 H 0 1 N N N 17.179 -22.919 -8.434 -7.499 -4.392 1.814 H9 0KF 41 0KF H10 H10 H 0 1 N N N 17.506 -24.686 -8.418 -6.173 -3.341 2.549 H10 0KF 42 0KF H11 H11 H 0 1 N N N 16.246 -23.114 -10.850 -4.411 -4.784 1.431 H11 0KF 43 0KF H12 H12 H 0 1 N N N 16.573 -24.880 -10.834 -5.738 -5.834 0.696 H12 0KF 44 0KF H13 H13 H 0 1 N N N 18.673 -22.597 -10.432 -6.673 -3.808 -0.512 H13 0KF 45 0KF H14 H14 H 0 1 N N N 32.619 -32.013 -20.017 6.697 -2.750 -3.580 H14 0KF 46 0KF H15 H15 H 0 1 N N N 33.095 -32.531 -18.364 6.716 -4.195 -2.541 H15 0KF 47 0KF H16 H16 H 0 1 N N N 31.665 -33.272 -19.160 5.183 -3.622 -3.242 H16 0KF 48 0KF H17 H17 H 0 1 N N N 30.347 -27.935 -19.742 7.435 -0.245 1.433 H17 0KF 49 0KF H18 H18 H 0 1 N N N 28.820 -28.147 -18.820 6.096 -1.022 2.312 H18 0KF 50 0KF H19 H19 H 0 1 N N N 30.251 -27.403 -18.029 7.532 -1.971 1.859 H19 0KF 51 0KF H20 H20 H 0 1 N N N 30.107 -30.801 -14.815 2.612 -0.254 -0.749 H20 0KF 52 0KF H21 H21 H 0 1 N N N 20.643 -23.146 -10.979 -6.442 -1.302 -0.814 H21 0KF 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 0KF N13 C12 DOUB Y N 1 0KF N13 N14 SING Y N 2 0KF C16 C12 SING N N 3 0KF C15 N14 SING N N 4 0KF C12 C11 SING Y N 5 0KF N14 C10 SING Y N 6 0KF C11 C10 DOUB Y N 7 0KF C10 C8 SING N N 8 0KF O9 C8 DOUB N N 9 0KF C8 N7 SING N N 10 0KF N7 C5 SING N N 11 0KF C6 C5 DOUB Y N 12 0KF C6 C1 SING Y N 13 0KF C5 C4 SING Y N 14 0KF O17 C1 SING N N 15 0KF O17 C18 SING N N 16 0KF C1 C2 DOUB Y N 17 0KF C4 C3 DOUB Y N 18 0KF C19 C18 SING Y N 19 0KF C19 C20 DOUB Y N 20 0KF C18 N32 DOUB Y N 21 0KF C20 C21 SING Y N 22 0KF N32 N22 SING Y N 23 0KF C21 N22 SING Y N 24 0KF C21 N25 DOUB Y N 25 0KF N22 C23 SING Y N 26 0KF N25 C24 SING Y N 27 0KF C2 C3 SING Y N 28 0KF C23 C24 DOUB Y N 29 0KF C24 N26 SING N N 30 0KF N26 C27 SING N N 31 0KF C27 O28 DOUB N N 32 0KF C27 C29 SING N N 33 0KF C31 C29 SING N N 34 0KF C31 C30 SING N N 35 0KF C29 C30 SING N N 36 0KF C3 H1 SING N N 37 0KF C4 H2 SING N N 38 0KF C2 H3 SING N N 39 0KF C6 H4 SING N N 40 0KF C11 H5 SING N N 41 0KF C23 H6 SING N N 42 0KF C20 H7 SING N N 43 0KF C19 H8 SING N N 44 0KF C30 H9 SING N N 45 0KF C30 H10 SING N N 46 0KF C31 H11 SING N N 47 0KF C31 H12 SING N N 48 0KF C29 H13 SING N N 49 0KF C16 H14 SING N N 50 0KF C16 H15 SING N N 51 0KF C16 H16 SING N N 52 0KF C15 H17 SING N N 53 0KF C15 H18 SING N N 54 0KF C15 H19 SING N N 55 0KF N7 H20 SING N N 56 0KF N26 H21 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 0KF SMILES ACDLabs 12.01 "O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5" 0KF InChI InChI 1.03 "InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)" 0KF InChIKey InChI 1.03 IFFBOVLYGJAFKB-UHFFFAOYSA-N 0KF SMILES_CANONICAL CACTVS 3.370 "Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2" 0KF SMILES CACTVS 3.370 "Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2" 0KF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5" 0KF SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5" # 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 0KF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide" 0KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[2-(cyclopropylcarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2,5-dimethyl-pyrazole-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 0KF "Create component" 2012-02-02 PDBJ 0KF "Initial release" 2013-03-06 RCSB #