data_K51 # _chem_comp.id K51 _chem_comp.name "4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-21 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 321.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K51 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 K51 N4 N4 N 0 1 N N N -7.010 -30.476 -16.116 -5.633 -3.223 0.258 N4 K51 1 K51 C13 C13 C 0 1 N N N -7.923 -31.173 -16.292 -4.895 -2.360 0.215 C13 K51 2 K51 C10 C10 C 0 1 Y N N -8.979 -31.849 -16.567 -3.966 -1.272 0.161 C10 K51 3 K51 C11 C11 C 0 1 Y N N -9.411 -32.821 -15.675 -4.424 0.029 -0.073 C11 K51 4 K51 C12 C12 C 0 1 Y N N -10.555 -33.562 -15.957 -3.538 1.066 -0.125 C12 K51 5 K51 C7 C7 C 0 1 Y N N -11.267 -33.357 -17.134 -2.171 0.828 0.057 C7 K51 6 K51 C8 C8 C 0 1 Y N N -10.838 -32.360 -18.018 -1.713 -0.472 0.291 C8 K51 7 K51 C9 C9 C 0 1 Y N N -9.687 -31.616 -17.747 -2.599 -1.509 0.348 C9 K51 8 K51 C5 C5 C 0 1 Y N N -12.524 -34.140 -17.349 -1.214 1.949 0.002 C5 K51 9 K51 C6 C6 C 0 1 Y N N -13.378 -34.689 -16.417 -1.521 3.290 -0.118 C6 K51 10 K51 N3 N3 N 0 1 Y N N -14.400 -35.228 -17.124 -0.384 3.976 -0.131 N3 K51 11 K51 C1 C1 C 0 1 Y N N -14.199 -35.000 -18.439 0.642 3.137 -0.026 C1 K51 12 K51 C2 C2 C 0 1 Y N N -14.934 -35.333 -19.564 2.034 3.344 0.009 C2 K51 13 K51 C3 C3 C 0 1 Y N N -14.463 -34.953 -20.806 2.863 2.272 0.126 C3 K51 14 K51 C4 C4 C 0 1 Y N N -13.269 -34.242 -20.915 2.329 0.973 0.211 C4 K51 15 K51 N1 N1 N 0 1 Y N N -12.566 -33.925 -19.805 1.031 0.780 0.179 N1 K51 16 K51 N2 N2 N 0 1 Y N N -13.060 -34.325 -18.562 0.153 1.862 0.065 N2 K51 17 K51 N5 N5 N 0 1 N N N -12.820 -33.865 -22.130 3.185 -0.117 0.331 N5 K51 18 K51 C14 C14 C 0 1 N N S -11.432 -33.516 -22.346 2.636 -1.473 0.420 C14 K51 19 K51 C15 C15 C 0 1 N N N -11.248 -31.996 -22.259 3.635 -2.380 1.142 C15 K51 20 K51 O1 O1 O 0 1 N N N -12.163 -31.295 -23.108 4.821 -2.504 0.355 O1 K51 21 K51 C16 C16 C 0 1 N N N -10.996 -34.170 -23.661 2.382 -2.014 -0.989 C16 K51 22 K51 C17 C17 C 0 1 N N N -10.404 -35.535 -23.342 1.809 -3.429 -0.895 C17 K51 23 K51 C18 C18 C 0 1 N N N -10.029 -33.352 -24.518 1.383 -1.106 -1.710 C18 K51 24 K51 H11 H11 H 0 1 N N N -8.860 -33.002 -14.764 -5.479 0.213 -0.214 H11 K51 25 K51 H12 H12 H 0 1 N N N -10.894 -34.306 -15.252 -3.892 2.070 -0.306 H12 K51 26 K51 H8 H8 H 0 1 N N N -11.402 -32.164 -18.918 -0.658 -0.656 0.430 H8 K51 27 K51 H9 H9 H 0 1 N N N -9.347 -30.866 -18.446 -2.246 -2.512 0.533 H9 K51 28 K51 H6 H6 H 0 1 N N N -13.257 -34.689 -15.344 -2.514 3.709 -0.188 H6 K51 29 K51 H2 H2 H 0 1 N N N -15.860 -35.881 -19.472 2.440 4.343 -0.058 H2 K51 30 K51 H3 H3 H 0 1 N N N -15.021 -35.207 -21.695 3.933 2.418 0.153 H3 K51 31 K51 HN5 HN5 H 0 1 N N N -13.002 -34.639 -22.737 4.145 0.020 0.355 HN5 K51 32 K51 H14 H14 H 0 1 N N N -10.766 -33.904 -21.562 1.699 -1.450 0.975 H14 K51 33 K51 H151 1H15 H 0 0 N N N -11.421 -31.680 -21.220 3.884 -1.948 2.111 H151 K51 34 K51 H152 2H15 H 0 0 N N N -10.226 -31.757 -22.588 3.191 -3.365 1.287 H152 K51 35 K51 HO1 HO1 H 0 1 N N N -12.975 -31.140 -22.640 5.500 -3.066 0.753 HO1 K51 36 K51 H16 H16 H 0 1 N N N -11.899 -34.249 -24.283 3.319 -2.037 -1.544 H16 K51 37 K51 H171 1H17 H 0 0 N N N -10.261 -36.100 -24.275 0.871 -3.406 -0.340 H171 K51 38 K51 H172 2H17 H 0 0 N N N -9.434 -35.405 -22.840 1.627 -3.815 -1.899 H172 K51 39 K51 H173 3H17 H 0 0 N N N -11.089 -36.086 -22.681 2.520 -4.076 -0.381 H173 K51 40 K51 H181 1H18 H 0 0 N N N -10.485 -33.156 -25.500 1.792 -0.098 -1.777 H181 K51 41 K51 H182 2H18 H 0 0 N N N -9.813 -32.397 -24.017 1.202 -1.492 -2.714 H182 K51 42 K51 H183 3H18 H 0 0 N N N -9.094 -33.915 -24.654 0.446 -1.083 -1.155 H183 K51 43 # 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 K51 N4 C13 TRIP N N 1 K51 C13 C10 SING N N 2 K51 C10 C9 SING Y N 3 K51 C10 C11 DOUB Y N 4 K51 C11 C12 SING Y N 5 K51 C11 H11 SING N N 6 K51 C12 C7 DOUB Y N 7 K51 C12 H12 SING N N 8 K51 C7 C8 SING Y N 9 K51 C7 C5 SING Y N 10 K51 C8 C9 DOUB Y N 11 K51 C8 H8 SING N N 12 K51 C9 H9 SING N N 13 K51 C5 N2 SING Y N 14 K51 C5 C6 DOUB Y N 15 K51 C6 N3 SING Y N 16 K51 C6 H6 SING N N 17 K51 N3 C1 DOUB Y N 18 K51 C1 C2 SING Y N 19 K51 C1 N2 SING Y N 20 K51 C2 C3 DOUB Y N 21 K51 C2 H2 SING N N 22 K51 C3 C4 SING Y N 23 K51 C3 H3 SING N N 24 K51 C4 N5 SING N N 25 K51 C4 N1 DOUB Y N 26 K51 N1 N2 SING Y N 27 K51 N5 C14 SING N N 28 K51 N5 HN5 SING N N 29 K51 C14 C16 SING N N 30 K51 C14 C15 SING N N 31 K51 C14 H14 SING N N 32 K51 C15 O1 SING N N 33 K51 C15 H151 SING N N 34 K51 C15 H152 SING N N 35 K51 O1 HO1 SING N N 36 K51 C16 C18 SING N N 37 K51 C16 C17 SING N N 38 K51 C16 H16 SING N N 39 K51 C17 H171 SING N N 40 K51 C17 H172 SING N N 41 K51 C17 H173 SING N N 42 K51 C18 H181 SING N N 43 K51 C18 H182 SING N N 44 K51 C18 H183 SING N N 45 # 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 K51 SMILES ACDLabs 10.04 "N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)CO)cc3" K51 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N" K51 SMILES CACTVS 3.341 "CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N" K51 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N" K51 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N" K51 InChI InChI 1.03 "InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1" K51 InChIKey InChI 1.03 CQZVJEKKNHOFNB-OAHLLOKOSA-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 K51 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(6-{[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzonitrile" K51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[6-[[(2S)-1-hydroxy-3-methyl-butan-2-yl]amino]imidazo[2,3-f]pyridazin-3-yl]benzonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K51 "Create component" 2007-05-21 RCSB K51 "Modify aromatic_flag" 2011-06-04 RCSB K51 "Modify descriptor" 2011-06-04 RCSB #