data_IZZ # _chem_comp.id IZZ _chem_comp.name "(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 311.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZZ _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 3F2N _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 IZZ OAR OAR O 0 1 N N N -13.636 12.827 -8.922 3.854 -0.992 2.140 OAR IZZ 1 IZZ CAT CAT C 0 1 N N N -12.317 13.071 -9.284 2.670 -1.322 1.410 CAT IZZ 2 IZZ CAM CAM C 0 1 N N S -12.077 12.347 -10.658 2.808 -0.831 -0.032 CAM IZZ 3 IZZ CAO CAO C 0 1 N N N -10.642 12.614 -11.150 4.080 -1.414 -0.651 CAO IZZ 4 IZZ CAW CAW C 0 1 N N N -10.349 14.117 -11.152 3.968 -2.939 -0.704 CAW IZZ 5 IZZ CAV CAV C 0 1 N N N -9.624 11.829 -10.311 4.255 -0.866 -2.069 CAV IZZ 6 IZZ NAJ NAJ N 0 1 N N N -13.086 12.731 -11.661 2.885 0.632 -0.045 NAJ IZZ 7 IZZ CAG CAG C 0 1 Y N N -13.352 11.883 -12.703 1.719 1.391 -0.038 CAG IZZ 8 IZZ CAK CAK C 0 1 Y N N -14.559 11.914 -13.327 1.802 2.796 -0.050 CAK IZZ 9 IZZ CAI CAI C 0 1 Y N N -14.838 11.039 -14.383 0.667 3.546 -0.044 CAI IZZ 10 IZZ NAC NAC N 0 1 Y N N -12.445 10.964 -13.095 0.553 0.789 -0.027 NAC IZZ 11 IZZ NAA NAA N 0 1 Y N N -12.674 10.156 -14.054 -0.632 1.533 -0.020 NAA IZZ 12 IZZ CAD CAD C 0 1 Y N N -13.832 10.112 -14.727 -0.585 2.901 -0.026 CAD IZZ 13 IZZ NAE NAE N 0 1 Y N N -13.828 9.095 -15.601 -1.829 3.365 -0.017 NAE IZZ 14 IZZ CAF CAF C 0 1 Y N N -12.653 8.492 -15.540 -2.682 2.346 -0.001 CAF IZZ 15 IZZ CAB CAB C 0 1 Y N N -11.912 9.118 -14.576 -1.954 1.175 -0.009 CAB IZZ 16 IZZ CAH CAH C 0 1 Y N N -10.631 8.863 -14.095 -2.496 -0.200 -0.000 CAH IZZ 17 IZZ CAL CAL C 0 1 Y N N -10.184 7.532 -13.931 -3.872 -0.410 -0.094 CAL IZZ 18 IZZ CAQ CAQ C 0 1 Y N N -9.745 9.909 -13.751 -1.632 -1.293 0.097 CAQ IZZ 19 IZZ CAS CAS C 0 1 Y N N -8.461 9.662 -13.266 -2.141 -2.576 0.105 CAS IZZ 20 IZZ CAU CAU C 0 1 Y N N -8.027 8.333 -13.106 -3.505 -2.784 0.018 CAU IZZ 21 IZZ CAN CAN C 0 1 Y N N -8.898 7.274 -13.435 -4.373 -1.703 -0.085 CAN IZZ 22 IZZ NAP NAP N 0 1 N N N -8.479 5.952 -13.267 -5.750 -1.919 -0.179 NAP IZZ 23 IZZ HOAR HOAR H 0 0 N N N -13.700 12.771 -7.976 3.836 -1.275 3.065 HOAR IZZ 24 IZZ HAT HAT H 0 1 N N N -12.143 14.152 -9.387 2.530 -2.403 1.414 HAT IZZ 25 IZZ HATA HATA H 0 0 N N N -11.624 12.695 -8.517 1.810 -0.842 1.877 HATA IZZ 26 IZZ HAM HAM H 0 1 N N N -12.191 11.264 -10.506 1.942 -1.153 -0.610 HAM IZZ 27 IZZ HAO HAO H 0 1 N N N -10.550 12.258 -12.187 4.940 -1.133 -0.044 HAO IZZ 28 IZZ HAW HAW H 0 1 N N N -10.279 14.479 -10.116 3.140 -3.220 -1.355 HAW IZZ 29 IZZ HAWA HAWA H 0 0 N N N -9.397 14.304 -11.671 4.896 -3.358 -1.094 HAWA IZZ 30 IZZ HAWB HAWB H 0 0 N N N -11.161 14.648 -11.671 3.789 -3.325 0.300 HAWB IZZ 31 IZZ HAV HAV H 0 1 N N N -8.721 11.641 -10.910 4.334 0.221 -2.031 HAV IZZ 32 IZZ HAVA HAVA H 0 0 N N N -9.356 12.413 -9.418 5.161 -1.281 -2.510 HAVA IZZ 33 IZZ HAVB HAVB H 0 0 N N N -10.065 10.870 -10.003 3.394 -1.146 -2.676 HAVB IZZ 34 IZZ HNAJ HNAJ H 0 0 N N N -13.947 12.845 -11.165 3.750 1.072 -0.057 HNAJ IZZ 35 IZZ HAK HAK H 0 1 N N N -15.310 12.620 -13.005 2.768 3.279 -0.063 HAK IZZ 36 IZZ HAI HAI H 0 1 N N N -15.780 11.072 -14.910 0.726 4.624 -0.053 HAI IZZ 37 IZZ HAF HAF H 0 1 N N N -12.335 7.655 -16.144 -3.759 2.422 0.010 HAF IZZ 38 IZZ HAL HAL H 0 1 N N N -10.836 6.710 -14.189 -4.545 0.431 -0.173 HAL IZZ 39 IZZ HAQ HAQ H 0 1 N N N -10.073 10.932 -13.867 -0.566 -1.134 0.165 HAQ IZZ 40 IZZ HAS HAS H 0 1 N N N -7.806 10.483 -13.016 -1.471 -3.420 0.179 HAS IZZ 41 IZZ HAU HAU H 0 1 N N N -7.034 8.126 -12.734 -3.897 -3.790 0.024 HAU IZZ 42 IZZ HNAP HNAP H 0 0 N N N -8.379 5.517 -14.162 -6.355 -1.165 -0.251 HNAP IZZ 43 IZZ HNAA HNAA H 0 0 N N N -7.600 5.939 -12.790 -6.100 -2.824 -0.173 HNAA IZZ 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 IZZ OAR CAT SING N N 1 IZZ CAT CAM SING N N 2 IZZ CAM CAO SING N N 3 IZZ CAM NAJ SING N N 4 IZZ CAO CAW SING N N 5 IZZ CAO CAV SING N N 6 IZZ NAJ CAG SING N N 7 IZZ CAG CAK SING Y N 8 IZZ CAG NAC DOUB Y N 9 IZZ CAK CAI DOUB Y N 10 IZZ CAI CAD SING Y N 11 IZZ NAC NAA SING Y N 12 IZZ NAA CAD SING Y N 13 IZZ NAA CAB SING Y N 14 IZZ CAD NAE DOUB Y N 15 IZZ NAE CAF SING Y N 16 IZZ CAF CAB DOUB Y N 17 IZZ CAB CAH SING Y N 18 IZZ CAH CAL DOUB Y N 19 IZZ CAH CAQ SING Y N 20 IZZ CAL CAN SING Y N 21 IZZ CAQ CAS DOUB Y N 22 IZZ CAS CAU SING Y N 23 IZZ CAU CAN DOUB Y N 24 IZZ CAN NAP SING N N 25 IZZ OAR HOAR SING N N 26 IZZ CAT HAT SING N N 27 IZZ CAT HATA SING N N 28 IZZ CAM HAM SING N N 29 IZZ CAO HAO SING N N 30 IZZ CAW HAW SING N N 31 IZZ CAW HAWA SING N N 32 IZZ CAW HAWB SING N N 33 IZZ CAV HAV SING N N 34 IZZ CAV HAVA SING N N 35 IZZ CAV HAVB SING N N 36 IZZ NAJ HNAJ SING N N 37 IZZ CAK HAK SING N N 38 IZZ CAI HAI SING N N 39 IZZ CAF HAF SING N N 40 IZZ CAL HAL SING N N 41 IZZ CAQ HAQ SING N N 42 IZZ CAS HAS SING N N 43 IZZ CAU HAU SING N N 44 IZZ NAP HNAP SING N N 45 IZZ NAP HNAA SING N N 46 # 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 IZZ SMILES ACDLabs 10.04 "n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3" IZZ SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3" IZZ SMILES CACTVS 3.341 "CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3" IZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N" IZZ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N" IZZ InChI InChI 1.03 "InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1" IZZ InChIKey InChI 1.03 PUMVONFFLKPPIM-CQSZACIVSA-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 IZZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol" IZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[3-(3-aminophenyl)imidazo[2,1-f]pyridazin-6-yl]amino]-3-methyl-butan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IZZ "Create component" 2008-11-04 PDBJ IZZ "Modify aromatic_flag" 2011-06-04 RCSB IZZ "Modify descriptor" 2011-06-04 RCSB #