data_KS1
# 
_chem_comp.id                                    KS1 
_chem_comp.name                                  1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N7" 
_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                        319.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KS1 
_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        3EN4 
_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 
KS1 CAI  CAI  C 0 1 N N N 3.300  -41.267 30.041 -3.809 -1.443 1.398  CAI  KS1 1  
KS1 CAG  CAG  C 0 1 N N N 3.582  -41.868 28.664 -4.704 -2.640 1.031  CAG  KS1 2  
KS1 CAH  CAH  C 0 1 N N N 3.696  -40.629 27.785 -5.048 -2.491 -0.465 CAH  KS1 3  
KS1 CAJ  CAJ  C 0 1 N N N 2.536  -39.757 28.271 -3.901 -1.618 -1.033 CAJ  KS1 4  
KS1 CAW  CAW  C 0 1 N N N 2.296  -40.145 29.744 -3.641 -0.608 0.111  CAW  KS1 5  
KS1 NAX  NAX  N 0 1 Y N N 2.569  -38.973 30.595 -2.280 -0.072 0.022  NAX  KS1 6  
KS1 NAN  NAN  N 0 1 Y N N 3.707  -38.617 30.933 -1.111 -0.839 -0.020 NAN  KS1 7  
KS1 C4   C4   C 0 1 Y N N 1.622  -38.174 31.090 -1.958 1.251  -0.038 C4   KS1 8  
KS1 N3   N3   N 0 1 Y N N 0.283  -38.153 31.002 -2.659 2.384  -0.038 N3   KS1 9  
KS1 C2   C2   C 0 1 Y N N -0.427 -37.212 31.612 -2.053 3.549  -0.108 C2   KS1 10 
KS1 N1   N1   N 0 1 Y N N 0.173  -36.262 32.318 -0.739 3.666  -0.181 N1   KS1 11 
KS1 C6   C6   C 0 1 Y N N 1.509  -36.223 32.455 0.047  2.593  -0.187 C6   KS1 12 
KS1 NAA  NAA  N 0 1 N N N 2.056  -35.256 33.178 1.420  2.723  -0.263 NAA  KS1 13 
KS1 C5   C5   C 0 1 Y N N 2.281  -37.205 31.831 -0.554 1.326  -0.114 C5   KS1 14 
KS1 CAR  CAR  C 0 1 Y N N 3.633  -37.536 31.703 -0.064 -0.052 -0.099 CAR  KS1 15 
KS1 CAP  CAP  C 0 1 Y N N 4.721  -36.874 32.252 1.354  -0.480 -0.164 CAP  KS1 16 
KS1 CAF  CAF  C 0 1 Y N N 4.939  -36.823 33.628 2.321  0.160  0.608  CAF  KS1 17 
KS1 CAS  CAS  C 0 1 Y N N 6.078  -36.154 34.075 3.640  -0.285 0.506  CAS  KS1 18 
KS1 CAD  CAD  C 0 1 Y N N 6.570  -35.905 35.286 4.903  0.113  1.131  CAD  KS1 19 
KS1 CAB  CAB  C 0 1 Y N N 7.705  -35.206 35.144 5.854  -0.693 0.634  CAB  KS1 20 
KS1 NAO  NAO  N 0 1 Y N N 7.942  -34.997 33.844 5.301  -1.573 -0.257 NAO  KS1 21 
KS1 CAT  CAT  C 0 1 Y N N 6.956  -35.572 33.157 3.948  -1.352 -0.360 CAT  KS1 22 
KS1 NAM  NAM  N 0 1 Y N N 6.716  -35.656 31.840 2.989  -1.928 -1.074 NAM  KS1 23 
KS1 CAE  CAE  C 0 1 Y N N 5.644  -36.287 31.384 1.737  -1.536 -0.997 CAE  KS1 24 
KS1 HAI  HAI  H 0 1 N N N 2.878  -42.015 30.728 -4.287 -0.843 2.172  HAI  KS1 25 
KS1 HAIA HAIA H 0 0 N N N 4.210  -40.903 30.541 -2.837 -1.795 1.744  HAIA KS1 26 
KS1 HAG  HAG  H 0 1 N N N 4.507  -42.463 28.657 -4.166 -3.573 1.200  HAG  KS1 27 
KS1 HAGA HAGA H 0 0 N N N 2.807  -42.573 28.328 -5.616 -2.621 1.628  HAGA KS1 28 
KS1 HAH  HAH  H 0 1 N N N 4.666  -40.126 27.914 -5.062 -3.466 -0.952 HAH  KS1 29 
KS1 HAHA HAHA H 0 0 N N N 3.644  -40.856 26.710 -6.007 -1.988 -0.588 HAHA KS1 30 
KS1 HAJ  HAJ  H 0 1 N N N 2.793  -38.691 28.189 -3.014 -2.223 -1.225 HAJ  KS1 31 
KS1 HAJA HAJA H 0 0 N N N 1.633  -39.917 27.663 -4.221 -1.102 -1.939 HAJA KS1 32 
KS1 HAW  HAW  H 0 1 N N N 1.263  -40.473 29.935 -4.372 0.199  0.082  HAW  KS1 33 
KS1 H2   H2   H 0 1 N N N -1.504 -37.220 31.533 -2.653 4.446  -0.106 H2   KS1 34 
KS1 HNAA HNAA H 0 0 N N N 2.194  -35.577 34.115 1.838  3.577  -0.075 HNAA KS1 35 
KS1 HNAB HNAB H 0 0 N N N 2.937  -35.001 32.780 1.967  1.958  -0.505 HNAB KS1 36 
KS1 HAF  HAF  H 0 1 N N N 4.252  -37.284 34.322 2.059  0.977  1.264  HAF  KS1 37 
KS1 HAD  HAD  H 0 1 N N N 6.130  -36.213 36.223 5.042  0.903  1.854  HAD  KS1 38 
KS1 HAB  HAB  H 0 1 N N N 8.332  -34.864 35.954 6.900  -0.653 0.897  HAB  KS1 39 
KS1 HNAO HNAO H 0 0 N N N 8.719  -34.499 33.458 5.792  -2.253 -0.745 HNAO KS1 40 
KS1 HAE  HAE  H 0 1 N N N 5.481  -36.349 30.318 0.989  -2.037 -1.593 HAE  KS1 41 
# 
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 
KS1 CAI CAG  SING N N 1  
KS1 CAI CAW  SING N N 2  
KS1 CAG CAH  SING N N 3  
KS1 CAH CAJ  SING N N 4  
KS1 CAJ CAW  SING N N 5  
KS1 CAW NAX  SING N N 6  
KS1 NAX NAN  SING N N 7  
KS1 NAX C4   SING N N 8  
KS1 NAN CAR  DOUB N N 9  
KS1 C4  N3   DOUB N N 10 
KS1 C4  C5   SING N N 11 
KS1 N3  C2   SING N N 12 
KS1 C2  N1   DOUB N N 13 
KS1 N1  C6   SING N N 14 
KS1 C6  NAA  SING N N 15 
KS1 C6  C5   DOUB Y N 16 
KS1 C5  CAR  SING Y N 17 
KS1 CAR CAP  SING Y N 18 
KS1 CAP CAF  DOUB Y N 19 
KS1 CAP CAE  SING Y N 20 
KS1 CAF CAS  SING Y N 21 
KS1 CAS CAD  SING Y N 22 
KS1 CAS CAT  DOUB N N 23 
KS1 CAD CAB  DOUB Y N 24 
KS1 CAB NAO  SING N N 25 
KS1 NAO CAT  SING Y N 26 
KS1 CAT NAM  SING N N 27 
KS1 NAM CAE  DOUB N N 28 
KS1 CAI HAI  SING Y N 29 
KS1 CAI HAIA SING N N 30 
KS1 CAG HAG  SING Y N 31 
KS1 CAG HAGA SING Y N 32 
KS1 CAH HAH  SING Y N 33 
KS1 CAH HAHA SING N N 34 
KS1 CAJ HAJ  SING Y N 35 
KS1 CAJ HAJA SING Y N 36 
KS1 CAW HAW  SING Y N 37 
KS1 C2  H2   SING N N 38 
KS1 NAA HNAA SING Y N 39 
KS1 NAA HNAB SING N N 40 
KS1 CAF HAF  SING Y N 41 
KS1 CAD HAD  SING N N 42 
KS1 CAB HAB  SING Y N 43 
KS1 NAO HNAO SING Y N 44 
KS1 CAE HAE  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 
KS1 SMILES           ACDLabs              10.04 n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N                                                                                                          
KS1 InChI            InChI                1.02b InChI=1/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2 
KS1 InChIKey         InChI                1.02b NVRXTLZYXZNATH-VNHAUOCNCR                                                                                                                         
KS1 SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5                                                                                                         
KS1 SMILES           CACTVS               3.341 Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5                                                                                                         
KS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N                                                                                                       
KS1 SMILES           "OpenEye OEToolkits" 1.5.0 c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)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 
KS1 "SYSTEMATIC NAME" ACDLabs              10.04 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
KS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-cyclopentyl-3-(1H-pyrrolo[3,2-e]pyridin-5-yl)pyrazolo[4,5-e]pyrimidin-4-amine     
# 
