data_428 # _chem_comp.id 428 _chem_comp.name "2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-06 _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 177.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 428 _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 3L5P _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 428 CAA CAA C 0 1 Y N N 17.636 -39.448 -26.005 0.402 -0.932 -0.147 CAA 428 1 428 NAB NAB N 0 1 Y N N 16.549 -39.069 -25.206 0.457 0.428 0.010 NAB 428 2 428 NAC NAC N 0 1 Y N N 17.917 -40.720 -25.733 -0.874 -1.286 -0.227 NAC 428 3 428 CAD CAD C 0 1 Y N N 18.190 -38.519 -26.877 1.602 -1.669 -0.190 CAD 428 4 428 CAE CAE C 0 1 Y N N 16.217 -40.134 -24.481 -0.827 0.882 0.023 CAE 428 5 428 NAF NAF N 0 1 Y N N 16.072 -37.934 -25.259 1.694 1.071 0.122 NAF 428 6 428 CAG CAG C 0 1 Y N N 17.050 -41.121 -24.809 -1.635 -0.196 -0.126 CAG 428 7 428 CAH CAH C 0 1 Y N N 17.625 -37.248 -26.909 2.788 -1.014 -0.079 CAH 428 8 428 CAI CAI C 0 1 Y N N 16.546 -36.979 -26.075 2.809 0.383 0.078 CAI 428 9 428 CAJ CAJ C 0 1 N N N 17.029 -42.537 -24.226 -3.141 -0.167 -0.169 CAJ 428 10 428 OAK OAK O 0 1 N N N 15.966 -35.748 -26.092 3.999 1.028 0.188 OAK 428 11 428 CAL CAL C 0 1 N N N 15.958 -42.694 -23.144 -3.692 -0.196 1.258 CAL 428 12 428 CAM CAM C 0 1 N N N 16.823 -43.558 -25.348 -3.607 1.110 -0.870 CAM 428 13 428 HAD HAD H 0 1 N N N 19.029 -38.774 -27.507 1.579 -2.743 -0.309 HAD 428 14 428 HAE HAE H 0 1 N N N 15.417 -40.189 -23.757 -1.143 1.909 0.132 HAE 428 15 428 HOAK HOAK H 0 0 N N N 15.245 -35.729 -25.474 3.919 1.986 0.292 HOAK 428 16 428 HAH HAH H 0 1 N N N 18.016 -36.487 -27.568 3.715 -1.567 -0.109 HAH 428 17 428 HAJ HAJ H 0 1 N N N 18.001 -42.721 -23.744 -3.505 -1.036 -0.717 HAJ 428 18 428 H1AL H1AL H 0 0 N N N 16.126 -41.951 -22.350 -3.328 0.673 1.806 H1AL 428 19 428 H2AL H2AL H 0 0 N N N 14.963 -42.538 -23.587 -4.782 -0.175 1.227 H2AL 428 20 428 H3AL H3AL H 0 0 N N N 16.014 -43.706 -22.717 -3.360 -1.106 1.758 H3AL 428 21 428 H1AM H1AM H 0 0 N N N 16.809 -44.573 -24.923 -4.696 1.130 -0.901 H1AM 428 22 428 H2AM H2AM H 0 0 N N N 15.867 -43.359 -25.854 -3.243 1.979 -0.322 H2AM 428 23 428 H3AM H3AM H 0 0 N N N 17.646 -43.476 -26.074 -3.214 1.130 -1.887 H3AM 428 24 # 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 428 CAH CAD DOUB Y N 1 428 CAH CAI SING Y N 2 428 CAD CAA SING Y N 3 428 OAK CAI SING N N 4 428 CAI NAF DOUB Y N 5 428 CAA NAC DOUB Y N 6 428 CAA NAB SING Y N 7 428 NAC CAG SING Y N 8 428 CAM CAJ SING N N 9 428 NAF NAB SING Y N 10 428 NAB CAE SING Y N 11 428 CAG CAE DOUB Y N 12 428 CAG CAJ SING N N 13 428 CAJ CAL SING N N 14 428 CAD HAD SING N N 15 428 CAE HAE SING N N 16 428 OAK HOAK SING N N 17 428 CAH HAH SING N N 18 428 CAJ HAJ SING N N 19 428 CAL H1AL SING N N 20 428 CAL H2AL SING N N 21 428 CAL H3AL SING N N 22 428 CAM H1AM SING N N 23 428 CAM H2AM SING N N 24 428 CAM H3AM SING N N 25 # 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 428 SMILES_CANONICAL CACTVS 3.352 "CC(C)c1cn2nc(O)ccc2n1" 428 SMILES CACTVS 3.352 "CC(C)c1cn2nc(O)ccc2n1" 428 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)c1cn2c(n1)ccc(n2)O" 428 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)c1cn2c(n1)ccc(n2)O" 428 InChI InChI 1.03 "InChI=1S/C9H11N3O/c1-6(2)7-5-12-8(10-7)3-4-9(13)11-12/h3-6H,1-2H3,(H,11,13)" 428 InChIKey InChI 1.03 QAOPIBXTQUXLFU-UHFFFAOYSA-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 428 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-propan-2-ylimidazo[2,1-f]pyridazin-6-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 428 "Create component" 2010-01-06 RCSB 428 "Modify aromatic_flag" 2011-06-04 RCSB 428 "Modify descriptor" 2011-06-04 RCSB #