data_0U0 # _chem_comp.id 0U0 _chem_comp.name "3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-12 _chem_comp.pdbx_modified_date 2013-04-05 _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 385.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0U0 _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 4FHK _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 0U0 C15 C15 C 0 1 Y N N 15.676 14.882 23.230 5.927 0.903 -0.774 C15 0U0 1 0U0 N10 N10 N 0 1 Y N N 14.955 15.903 22.786 7.089 0.279 -0.753 N10 0U0 2 0U0 C16 C16 C 0 1 Y N N 15.517 16.877 22.084 7.167 -0.965 -0.311 C16 0U0 3 0U0 C17 C17 C 0 1 Y N N 16.882 16.833 21.804 6.031 -1.618 0.130 C17 0U0 4 0U0 N11 N11 N 0 1 Y N N 17.609 15.813 22.241 4.862 -1.000 0.111 N11 0U0 5 0U0 C14 C14 C 0 1 Y N N 17.044 14.818 22.957 4.781 0.250 -0.325 C14 0U0 6 0U0 N7 N7 N 0 1 N N N 17.744 13.766 23.419 3.553 0.903 -0.345 N7 0U0 7 0U0 C9 C9 C 0 1 Y N N 19.062 13.542 23.287 2.396 0.218 -0.000 C9 0U0 8 0U0 C8 C8 C 0 1 Y N N 19.847 14.167 22.316 1.152 0.827 -0.122 C8 0U0 9 0U0 N5 N5 N 0 1 Y N N 19.643 12.660 24.119 2.461 -1.036 0.447 N5 0U0 10 0U0 C10 C10 C 0 1 Y N N 20.959 12.388 24.029 1.371 -1.698 0.777 C10 0U0 11 0U0 C18 C18 C 0 1 N N N 21.602 11.392 24.984 1.499 -3.114 1.277 C18 0U0 12 0U0 N6 N6 N 0 1 Y N N 21.728 12.986 23.108 0.173 -1.160 0.684 N6 0U0 13 0U0 C7 C7 C 0 1 Y N N 21.209 13.873 22.243 0.018 0.092 0.239 C7 0U0 14 0U0 C5 C5 C 0 1 Y N N 22.049 14.469 21.299 -1.323 0.686 0.132 C5 0U0 15 0U0 N2 N2 N 0 1 Y N N 21.742 15.506 20.415 -1.635 2.025 0.167 N2 0U0 16 0U0 N1 N1 N 0 1 Y N N 20.715 16.167 20.204 -0.855 3.178 0.302 N1 0U0 17 0U0 C2 C2 C 0 1 Y N N 20.656 17.128 19.289 -1.411 4.362 0.304 C2 0U0 18 0U0 C1 C1 C 0 1 Y N N 21.768 17.442 18.506 -2.796 4.504 0.170 C1 0U0 19 0U0 C4 C4 C 0 1 Y N N 22.943 16.726 18.709 -3.588 3.402 0.036 C4 0U0 20 0U0 C3 C3 C 0 1 Y N N 22.933 15.733 19.686 -2.994 2.127 0.034 C3 0U0 21 0U0 N3 N3 N 0 1 Y N N 23.879 14.888 20.111 -3.505 0.905 -0.079 N3 0U0 22 0U0 C6 C6 C 0 1 Y N N 23.372 14.121 21.078 -2.524 0.005 -0.030 C6 0U0 23 0U0 N4 N4 N 0 1 N N N 24.019 13.159 21.749 -2.676 -1.377 -0.116 N4 0U0 24 0U0 C11 C11 C 0 1 Y N N 25.297 12.830 21.543 -3.952 -1.932 -0.268 C11 0U0 25 0U0 C13 C13 C 0 1 Y N N 25.976 11.987 22.299 -5.159 -1.219 -0.347 C13 0U0 26 0U0 C12 C12 C 0 1 Y N N 27.184 11.943 21.750 -6.162 -2.114 -0.491 C12 0U0 27 0U0 N9 N9 N 0 1 Y N N 27.191 12.757 20.692 -5.616 -3.349 -0.502 N9 0U0 28 0U0 N8 N8 N 0 1 Y N N 26.081 13.279 20.566 -4.229 -3.211 -0.366 N8 0U0 29 0U0 H1 H1 H 0 1 N N N 15.204 14.098 23.804 5.864 1.918 -1.135 H1 0U0 30 0U0 H2 H2 H 0 1 N N N 14.918 17.703 21.730 8.120 -1.472 -0.295 H2 0U0 31 0U0 H3 H3 H 0 1 N N N 17.345 17.625 21.234 6.099 -2.634 0.489 H3 0U0 32 0U0 H4 H4 H 0 1 N N N 17.224 13.072 23.917 3.504 1.838 -0.601 H4 0U0 33 0U0 H5 H5 H 0 1 N N N 19.404 14.872 21.628 1.065 1.841 -0.484 H5 0U0 34 0U0 H6 H6 H 0 1 N N N 22.675 11.307 24.758 1.611 -3.107 2.361 H6 0U0 35 0U0 H7 H7 H 0 1 N N N 21.471 11.740 26.019 0.605 -3.677 1.007 H7 0U0 36 0U0 H8 H8 H 0 1 N N N 21.124 10.409 24.865 2.374 -3.581 0.825 H8 0U0 37 0U0 H9 H9 H 0 1 N N N 19.735 17.674 19.149 -0.792 5.241 0.409 H9 0U0 38 0U0 H10 H10 H 0 1 N N N 21.717 18.222 17.761 -3.240 5.489 0.174 H10 0U0 39 0U0 H11 H11 H 0 1 N N N 23.831 16.932 18.130 -4.657 3.508 -0.067 H11 0U0 40 0U0 H12 H12 H 0 1 N N N 23.513 12.655 22.449 -1.898 -1.954 -0.070 H12 0U0 41 0U0 H13 H13 H 0 1 N N N 25.627 11.452 23.170 -5.267 -0.145 -0.302 H13 0U0 42 0U0 H14 H14 H 0 1 N N N 28.017 11.351 22.099 -7.213 -1.883 -0.581 H14 0U0 43 0U0 H15 H15 H 0 1 N N N 27.976 12.919 20.094 -6.100 -4.185 -0.592 H15 0U0 44 # 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 0U0 C1 C4 DOUB Y N 1 0U0 C1 C2 SING Y N 2 0U0 C4 C3 SING Y N 3 0U0 C2 N1 DOUB Y N 4 0U0 C3 N3 DOUB Y N 5 0U0 C3 N2 SING Y N 6 0U0 N3 C6 SING Y N 7 0U0 N1 N2 SING Y N 8 0U0 N2 C5 SING Y N 9 0U0 N8 N9 SING Y N 10 0U0 N8 C11 DOUB Y N 11 0U0 N9 C12 SING Y N 12 0U0 C6 C5 DOUB Y N 13 0U0 C6 N4 SING N N 14 0U0 C5 C7 SING N N 15 0U0 C11 N4 SING N N 16 0U0 C11 C13 SING Y N 17 0U0 C12 C13 DOUB Y N 18 0U0 C17 C16 DOUB Y N 19 0U0 C17 N11 SING Y N 20 0U0 C16 N10 SING Y N 21 0U0 N11 C14 DOUB Y N 22 0U0 C7 C8 DOUB Y N 23 0U0 C7 N6 SING Y N 24 0U0 C8 C9 SING Y N 25 0U0 N10 C15 DOUB Y N 26 0U0 C14 C15 SING Y N 27 0U0 C14 N7 SING N N 28 0U0 N6 C10 DOUB Y N 29 0U0 C9 N7 SING N N 30 0U0 C9 N5 DOUB Y N 31 0U0 C10 N5 SING Y N 32 0U0 C10 C18 SING N N 33 0U0 C15 H1 SING N N 34 0U0 C16 H2 SING N N 35 0U0 C17 H3 SING N N 36 0U0 N7 H4 SING N N 37 0U0 C8 H5 SING N N 38 0U0 C18 H6 SING N N 39 0U0 C18 H7 SING N N 40 0U0 C18 H8 SING N N 41 0U0 C2 H9 SING N N 42 0U0 C1 H10 SING N N 43 0U0 C4 H11 SING N N 44 0U0 N4 H12 SING N N 45 0U0 C13 H13 SING N N 46 0U0 C12 H14 SING N N 47 0U0 N9 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 0U0 SMILES ACDLabs 12.01 "n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C" 0U0 InChI InChI 1.03 "InChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)" 0U0 InChIKey InChI 1.03 ABQRVDGZZXHLLT-UHFFFAOYSA-N 0U0 SMILES_CANONICAL CACTVS 3.370 "Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5" 0U0 SMILES CACTVS 3.370 "Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5" 0U0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5" 0U0 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5" # 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 0U0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine" 0U0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0U0 "Create component" 2012-06-12 RCSB 0U0 "Initial release" 2013-04-10 RCSB #