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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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/f/h21H 
K51 InChIKey         InChI                1.02b CQZVJEKKNHOFNB-SSAYTPASDK                                                                                                                           
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                                                                                                             
# 
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    
# 
