data_KS5
# 
_chem_comp.id                                    KS5 
_chem_comp.name                                  1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        304.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KS5 
_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        3EN6 
_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 
KS5 CAA  CAA  C 0 1 N N N 2.236  -22.936 -28.055 4.221  2.591  -0.794 CAA  KS5 1  
KS5 CAV  CAV  C 0 1 N N N 1.754  -22.519 -29.449 4.068  1.582  0.346  CAV  KS5 2  
KS5 CAB  CAB  C 0 1 N N N 0.331  -21.947 -29.358 4.013  2.326  1.682  CAB  KS5 3  
KS5 NAW  NAW  N 0 1 Y N N 1.888  -23.692 -30.351 2.831  0.820  0.160  NAW  KS5 4  
KS5 NAN  NAN  N 0 1 Y N N 3.017  -24.060 -30.680 1.545  1.367  0.110  NAN  KS5 5  
KS5 C4   C4   C 0 1 Y N N 0.949  -24.486 -30.891 2.755  -0.533 0.004  C4   KS5 6  
KS5 N3   N3   N 0 1 Y N N -0.392 -24.519 -30.851 3.650  -1.520 -0.034 N3   KS5 7  
KS5 C2   C2   C 0 1 Y N N -1.063 -25.449 -31.518 3.267  -2.766 -0.204 C2   KS5 8  
KS5 N1   N1   N 0 1 Y N N -0.454 -26.382 -32.238 2.000  -3.111 -0.346 N1   KS5 9  
KS5 C6   C6   C 0 1 Y N N 0.881  -26.417 -32.331 1.034  -2.197 -0.323 C6   KS5 10 
KS5 NAC  NAC  N 0 1 N N N 1.447  -27.375 -33.065 -0.290 -2.563 -0.472 NAC  KS5 11 
KS5 C5   C5   C 0 1 Y N N 1.625  -25.446 -31.645 1.392  -0.852 -0.143 C5   KS5 12 
KS5 CAQ  CAQ  C 0 1 Y N N 2.970  -25.118 -31.476 0.661  0.413  -0.067 CAQ  KS5 13 
KS5 CAP  CAP  C 0 1 Y N N 4.101  -25.751 -31.987 -0.808 0.585  -0.171 CAP  KS5 14 
KS5 CAJ  CAJ  C 0 1 Y N N 4.317  -25.962 -33.349 -1.650 -0.269 0.516  CAJ  KS5 15 
KS5 CAR  CAR  C 0 1 Y N N 5.500  -26.599 -33.747 -3.038 -0.099 0.412  CAR  KS5 16 
KS5 CAH  CAH  C 0 1 Y N N 5.750  -26.840 -35.096 -3.932 -0.947 1.095  CAH  KS5 17 
KS5 CAD  CAD  C 0 1 Y N N 6.944  -27.470 -35.449 -5.271 -0.725 0.948  CAD  KS5 18 
KS5 CAE  CAE  C 0 1 Y N N 7.861  -27.852 -34.463 -5.718 0.318  0.140  CAE  KS5 19 
KS5 NAL  NAL  N 0 1 Y N N 7.607  -27.611 -33.177 -4.884 1.105  -0.495 NAL  KS5 20 
KS5 CAS  CAS  C 0 1 Y N N 6.460  -27.002 -32.800 -3.561 0.943  -0.394 CAS  KS5 21 
KS5 CAI  CAI  C 0 1 Y N N 6.240  -26.771 -31.449 -2.675 1.795  -1.080 CAI  KS5 22 
KS5 CAG  CAG  C 0 1 Y N N 5.065  -26.144 -31.054 -1.334 1.619  -0.964 CAG  KS5 23 
KS5 HAA  HAA  H 0 1 N N N 3.331  -23.036 -28.060 5.142  3.158  -0.656 HAA  KS5 24 
KS5 HAAA HAAA H 0 0 N N N 1.941  -22.171 -27.321 4.261  2.061  -1.746 HAAA KS5 25 
KS5 HAAB HAAB H 0 0 N N N 1.781  -23.900 -27.783 3.371  3.273  -0.793 HAAB KS5 26 
KS5 HAV  HAV  H 0 1 N N N 2.366  -21.710 -29.874 4.919  0.900  0.345  HAV  KS5 27 
KS5 HAB  HAB  H 0 1 N N N 0.057  -21.810 -28.301 3.904  1.607  2.494  HAB  KS5 28 
KS5 HABA HABA H 0 0 N N N 0.292  -20.977 -29.875 4.933  2.893  1.820  HABA KS5 29 
KS5 HABB HABB H 0 0 N N N -0.375 -22.644 -29.832 3.162  3.008  1.683  HABB KS5 30 
KS5 H2   H2   H 0 1 N N N -2.142 -25.446 -31.473 4.020  -3.540 -0.229 H2   KS5 31 
KS5 HNAC HNAC H 0 0 N N N 1.589  -27.042 -33.997 -0.554 -3.489 -0.353 HNAC KS5 32 
KS5 HNAA HNAA H 0 0 N N N 2.328  -27.626 -32.663 -0.956 -1.895 -0.696 HNAA KS5 33 
KS5 HAJ  HAJ  H 0 1 N N N 3.589  -25.642 -34.080 -1.243 -1.061 1.128  HAJ  KS5 34 
KS5 HAH  HAH  H 0 1 N N N 5.036  -26.546 -35.851 -3.567 -1.752 1.717  HAH  KS5 35 
KS5 HAD  HAD  H 0 1 N N N 7.162  -27.664 -36.489 -5.984 -1.357 1.458  HAD  KS5 36 
KS5 HAE  HAE  H 0 1 N N N 8.779  -28.345 -34.746 -6.780 0.482  0.033  HAE  KS5 37 
KS5 HAI  HAI  H 0 1 N N N 6.972  -27.074 -30.715 -3.063 2.593  -1.697 HAI  KS5 38 
KS5 HAG  HAG  H 0 1 N N N 4.893  -25.956 -30.004 -0.662 2.280  -1.490 HAG  KS5 39 
# 
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 
KS5 CAA CAV  SING N N 1  
KS5 CAV CAB  SING N N 2  
KS5 CAV NAW  SING N N 3  
KS5 NAW NAN  SING N N 4  
KS5 NAW C4   SING N N 5  
KS5 NAN CAQ  DOUB N N 6  
KS5 C4  N3   DOUB N N 7  
KS5 C4  C5   SING N N 8  
KS5 N3  C2   SING N N 9  
KS5 C2  N1   DOUB N N 10 
KS5 N1  C6   SING Y N 11 
KS5 C6  NAC  SING Y N 12 
KS5 C6  C5   DOUB Y N 13 
KS5 C5  CAQ  SING Y N 14 
KS5 CAQ CAP  SING Y N 15 
KS5 CAP CAJ  DOUB Y N 16 
KS5 CAP CAG  SING Y N 17 
KS5 CAJ CAR  SING N N 18 
KS5 CAR CAH  DOUB Y N 19 
KS5 CAR CAS  SING N N 20 
KS5 CAH CAD  SING Y N 21 
KS5 CAD CAE  DOUB N N 22 
KS5 CAE NAL  SING N N 23 
KS5 NAL CAS  DOUB Y N 24 
KS5 CAS CAI  SING N N 25 
KS5 CAI CAG  DOUB Y N 26 
KS5 CAA HAA  SING Y N 27 
KS5 CAA HAAA SING Y N 28 
KS5 CAA HAAB SING N N 29 
KS5 CAV HAV  SING Y N 30 
KS5 CAB HAB  SING Y N 31 
KS5 CAB HABA SING Y N 32 
KS5 CAB HABB SING N N 33 
KS5 C2  H2   SING Y N 34 
KS5 NAC HNAC SING N N 35 
KS5 NAC HNAA SING Y N 36 
KS5 CAJ HAJ  SING N N 37 
KS5 CAH HAH  SING Y N 38 
KS5 CAD HAD  SING Y N 39 
KS5 CAE HAE  SING Y N 40 
KS5 CAI HAI  SING N N 41 
KS5 CAG HAG  SING N N 42 
# 
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 
KS5 SMILES           ACDLabs              10.04 n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N                                                                                      
KS5 InChI            InChI                1.02b InChI=1/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)/f/h18H2 
KS5 InChIKey         InChI                1.02b GEZALMMCQYDFML-DZQCGVKKCL                                                                                                    
KS5 SMILES_CANONICAL CACTVS               3.341 CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14                                                                                        
KS5 SMILES           CACTVS               3.341 CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14                                                                                        
KS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N                                                                                    
KS5 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)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 
KS5 "SYSTEMATIC NAME" ACDLabs              10.04 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
KS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-propan-2-yl-3-quinolin-6-yl-pyrazolo[4,5-e]pyrimidin-4-amine        
# 
