data_KS4
# 
_chem_comp.id                                    KS4 
_chem_comp.name                                  1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N5 O2" 
_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                        325.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KS4 
_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        3EN5 
_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 
KS4 CAI  CAI  C 0 1 N N N 2.951  -21.297 -29.982 -4.145 -1.908 1.508  CAI  KS4 1  
KS4 CAH  CAH  C 0 1 N N N 3.617  -21.131 -28.615 -4.817 -3.054 0.733  CAH  KS4 2  
KS4 CAJ  CAJ  C 0 1 N N N 3.301  -22.595 -28.300 -4.024 -2.582 -0.497 CAJ  KS4 3  
KS4 CAW  CAW  C 0 1 N N N 2.351  -22.622 -29.505 -3.989 -1.191 0.157  CAW  KS4 4  
KS4 NAX  NAX  N 0 1 Y N N 2.706  -23.742 -30.405 -2.706 -0.502 0.002  NAX  KS4 5  
KS4 NAM  NAM  N 0 1 Y N N 3.866  -24.056 -30.716 -1.449 -1.115 0.048  NAM  KS4 6  
KS4 C4   C4   C 0 1 Y N N 1.804  -24.545 -30.967 -2.550 0.835  -0.214 C4   KS4 7  
KS4 N3   N3   N 0 1 Y N N 0.460  -24.601 -30.929 -3.389 1.863  -0.346 N3   KS4 8  
KS4 C2   C2   C 0 1 Y N N -0.195 -25.530 -31.610 -2.932 3.079  -0.554 C2   KS4 9  
KS4 N1   N1   N 0 1 Y N N 0.444  -26.433 -32.341 -1.642 3.351  -0.643 N1   KS4 10 
KS4 C6   C6   C 0 1 Y N N 1.788  -26.438 -32.424 -0.728 2.393  -0.525 C6   KS4 11 
KS4 NAC  NAC  N 0 1 N N N 2.377  -27.367 -33.173 0.619  2.684  -0.620 NAC  KS4 12 
KS4 C5   C5   C 0 1 Y N N 2.516  -25.465 -31.722 -1.167 1.077  -0.302 C5   KS4 13 
KS4 CAT  CAT  C 0 1 Y N N 3.857  -25.113 -31.526 -0.508 -0.217 -0.126 CAT  KS4 14 
KS4 CAP  CAP  C 0 1 Y N N 4.965  -25.750 -32.093 0.953  -0.468 -0.143 CAP  KS4 15 
KS4 CAG  CAG  C 0 1 Y N N 5.033  -25.886 -33.473 1.815  0.379  0.551  CAG  KS4 16 
KS4 CAD  CAD  C 0 1 Y N N 6.020  -26.230 -31.312 1.466  -1.556 -0.849 CAD  KS4 17 
KS4 CAE  CAE  C 0 1 Y N N 7.118  -26.857 -31.921 2.826  -1.789 -0.863 CAE  KS4 18 
KS4 CAR  CAR  C 0 1 Y N N 7.173  -26.998 -33.318 3.685  -0.944 -0.177 CAR  KS4 19 
KS4 OAN  OAN  O 0 1 N N N 8.219  -27.619 -33.972 5.024  -1.178 -0.194 OAN  KS4 20 
KS4 CAA  CAA  C 0 1 N N N 9.529  -27.476 -33.392 5.476  -2.312 -0.938 CAA  KS4 21 
KS4 CAS  CAS  C 0 1 Y N N 6.115  -26.511 -34.090 3.178  0.141  0.533  CAS  KS4 22 
KS4 OAO  OAO  O 0 1 N N N 6.161  -26.646 -35.455 4.021  0.966  1.209  OAO  KS4 23 
KS4 CAB  CAB  C 0 1 N N N 4.973  -26.204 -36.155 3.432  2.058  1.917  CAB  KS4 24 
KS4 HAI  HAI  H 0 1 N N N 2.244  -20.513 -30.289 -4.814 -1.397 2.200  HAI  KS4 25 
KS4 HAIA HAIA H 0 0 N N N 3.548  -21.253 -30.905 -3.196 -2.188 1.965  HAIA KS4 26 
KS4 HAH  HAH  H 0 1 N N N 4.678  -20.841 -28.612 -4.530 -4.045 1.084  HAH  KS4 27 
KS4 HAHA HAHA H 0 0 N N N 3.295  -20.332 -27.931 -5.896 -2.936 0.629  HAHA KS4 28 
KS4 HAJ  HAJ  H 0 1 N N N 4.144  -23.301 -28.314 -3.042 -3.047 -0.588 HAJ  KS4 29 
KS4 HAJA HAJA H 0 0 N N N 2.949  -22.891 -27.301 -4.596 -2.615 -1.424 HAJA KS4 30 
KS4 HAW  HAW  H 0 1 N N N 1.263  -22.732 -29.388 -4.841 -0.564 -0.105 HAW  KS4 31 
KS4 H2   H2   H 0 1 N N N -1.274 -25.552 -31.569 -3.640 3.887  -0.656 H2   KS4 32 
KS4 HNAC HNAC H 0 0 N N N 2.525  -27.008 -34.095 0.924  3.600  -0.533 HNAC KS4 33 
KS4 HNAA HNAA H 0 0 N N N 3.257  -27.614 -32.767 1.259  1.971  -0.774 HNAA KS4 34 
KS4 HAG  HAG  H 0 1 N N N 4.229  -25.499 -34.082 1.420  1.220  1.102  HAG  KS4 35 
KS4 HAD  HAD  H 0 1 N N N 5.990  -26.118 -30.238 0.799  -2.215 -1.383 HAD  KS4 36 
KS4 HAE  HAE  H 0 1 N N N 7.926  -27.234 -31.312 3.222  -2.632 -1.410 HAE  KS4 37 
KS4 HAA  HAA  H 0 1 N N N 10.283 -27.440 -34.192 5.185  -2.200 -1.983 HAA  KS4 38 
KS4 HAAA HAAA H 0 0 N N N 9.571  -26.546 -32.806 6.561  -2.383 -0.869 HAAA KS4 39 
KS4 HAAB HAAB H 0 0 N N N 9.734  -28.334 -32.734 5.025  -3.217 -0.530 HAAB KS4 40 
KS4 HAB  HAB  H 0 1 N N N 4.145  -26.092 -35.439 2.896  2.698  1.216  HAB  KS4 41 
KS4 HABA HABA H 0 0 N N N 5.172  -25.237 -36.640 2.737  1.675  2.664  HABA KS4 42 
KS4 HABB HABB H 0 0 N N N 4.699  -26.948 -36.918 4.214  2.635  2.411  HABB KS4 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 
KS4 CAI CAH  SING N N 1  
KS4 CAI CAW  SING N N 2  
KS4 CAH CAJ  SING N N 3  
KS4 CAJ CAW  SING N N 4  
KS4 CAW NAX  SING N N 5  
KS4 NAX NAM  SING N N 6  
KS4 NAX C4   SING N N 7  
KS4 NAM CAT  DOUB N N 8  
KS4 C4  N3   DOUB N N 9  
KS4 C4  C5   SING N N 10 
KS4 N3  C2   SING N N 11 
KS4 C2  N1   DOUB N N 12 
KS4 N1  C6   SING Y N 13 
KS4 C6  NAC  SING Y N 14 
KS4 C6  C5   DOUB Y N 15 
KS4 C5  CAT  SING Y N 16 
KS4 CAT CAP  SING Y N 17 
KS4 CAP CAG  DOUB Y N 18 
KS4 CAP CAD  SING Y N 19 
KS4 CAG CAS  SING N N 20 
KS4 CAD CAE  DOUB Y N 21 
KS4 CAE CAR  SING N N 22 
KS4 CAR OAN  SING Y N 23 
KS4 CAR CAS  DOUB N N 24 
KS4 OAN CAA  SING N N 25 
KS4 CAS OAO  SING Y N 26 
KS4 OAO CAB  SING N N 27 
KS4 CAI HAI  SING Y N 28 
KS4 CAI HAIA SING Y N 29 
KS4 CAH HAH  SING Y N 30 
KS4 CAH HAHA SING N N 31 
KS4 CAJ HAJ  SING Y N 32 
KS4 CAJ HAJA SING N N 33 
KS4 CAW HAW  SING Y N 34 
KS4 C2  H2   SING N N 35 
KS4 NAC HNAC SING N N 36 
KS4 NAC HNAA SING Y N 37 
KS4 CAG HAG  SING N N 38 
KS4 CAD HAD  SING N N 39 
KS4 CAE HAE  SING N N 40 
KS4 CAA HAA  SING N N 41 
KS4 CAA HAAA SING N N 42 
KS4 CAA HAAB SING N N 43 
KS4 CAB HAB  SING N N 44 
KS4 CAB HABA SING N N 45 
KS4 CAB HABB 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 
KS4 SMILES           ACDLabs              10.04 n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N                                                                                                
KS4 InChI            InChI                1.02b InChI=1/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)/f/h18H2 
KS4 InChIKey         InChI                1.02b ITOYZJGFTNTKKR-DZQCGVKKCO                                                                                                                 
KS4 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24                                                                                                    
KS4 SMILES           CACTVS               3.341 COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24                                                                                                    
KS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N                                                                                                    
KS4 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)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 
KS4 "SYSTEMATIC NAME" ACDLabs              10.04 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
KS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[4,5-e]pyrimidin-4-amine     
# 
