data_KSK
# 
_chem_comp.id                                    KSK 
_chem_comp.name                                  "7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-12 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        439.511 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KSK 
_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        3AC8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
KSK N1   N1   N 0 1 Y N N -3.077  1.726  7.789  1.378  0.228  0.112  N1   KSK 1  
KSK C2   C2   C 0 1 Y N N -2.513  2.760  7.154  2.162  -0.892 0.163  C2   KSK 2  
KSK C3   C3   C 0 1 Y N N -1.116  2.827  7.097  3.537  -0.745 0.151  C3   KSK 3  
KSK C4   C4   C 0 1 Y N N -0.324  1.841  7.690  4.080  0.534  0.090  C4   KSK 4  
KSK N5   N5   N 0 1 Y N N -0.925  0.811  8.325  3.291  1.589  0.043  N5   KSK 5  
KSK C6   C6   C 0 1 Y N N -2.276  0.805  8.343  1.964  1.460  0.053  C6   KSK 6  
KSK C7   C7   C 0 1 Y N N -3.211  -0.156 8.942  0.920  2.405  0.012  C7   KSK 7  
KSK C8   C8   C 0 1 Y N N -4.551  0.384  8.639  -0.293 1.678  0.050  C8   KSK 8  
KSK N9   N9   N 0 1 Y N N -4.480  1.535  7.924  -0.010 0.399  0.103  N9   KSK 9  
KSK C10  C10  C 0 1 N N N -2.807  -1.371 9.699  1.062  3.859  -0.056 C10  KSK 10 
KSK O11  O11  O 0 1 N N N -3.694  -2.039 10.206 1.119  4.415  -1.138 O11  KSK 11 
KSK N12  N12  N 0 1 N N N -1.515  -1.681 9.826  1.132  4.583  1.078  N12  KSK 12 
KSK N13  N13  N 0 1 N N N -5.667  -0.267 9.039  -1.572 2.228  0.028  N13  KSK 13 
KSK C14  C14  C 0 1 Y N N -6.928  0.218  9.013  -2.690 1.394  -0.049 C14  KSK 14 
KSK C15  C15  C 0 1 Y N N -7.288  1.340  8.269  -3.915 1.826  0.443  C15  KSK 15 
KSK C16  C16  C 0 1 Y N N -8.609  1.780  8.285  -5.024 0.997  0.366  C16  KSK 16 
KSK C17  C17  C 0 1 Y N N -9.566  1.095  9.033  -4.910 -0.264 -0.202 C17  KSK 17 
KSK C18  C18  C 0 1 Y N N -9.200  -0.026 9.775  -3.687 -0.696 -0.693 C18  KSK 18 
KSK C19  C19  C 0 1 Y N N -7.883  -0.456 9.758  -2.579 0.134  -0.623 C19  KSK 19 
KSK O20  O20  O 0 1 N N N -10.116 -0.726 10.525 -3.576 -1.931 -1.249 O20  KSK 20 
KSK C21  C21  C 0 1 N N N -11.368 -0.142 10.884 -4.760 -2.731 -1.294 C21  KSK 21 
KSK O22  O22  O 0 1 N N N -8.970  2.883  7.557  -6.222 1.419  0.848  O22  KSK 22 
KSK C23  C23  C 0 1 N N N -8.005  3.891  7.264  -7.322 0.513  0.735  C23  KSK 23 
KSK C24  C24  C 0 1 N N N 1.156   1.927  7.623  5.576  0.714  0.077  C24  KSK 24 
KSK C25  C25  C 0 1 N N N 1.707   0.811  6.743  6.116  2.145  0.127  C25  KSK 25 
KSK N26  N26  N 0 1 N N N -3.274  3.721  6.584  1.592  -2.144 0.223  N26  KSK 26 
KSK C27  C27  C 0 1 N N N -2.776  5.079  6.443  2.444  -3.335 0.277  C27  KSK 27 
KSK C28  C28  C 0 1 N N N -2.942  5.912  7.722  1.566  -4.587 0.339  C28  KSK 28 
KSK N29  N29  N 0 1 N N N -2.540  7.287  7.418  0.639  -4.479 1.473  N29  KSK 29 
KSK C30  C30  C 0 1 N N N 1.796   0.695  8.259  6.202  1.340  -1.171 C30  KSK 30 
KSK C31  C31  C 0 1 N N N -2.057  5.391  8.851  0.770  -4.716 -0.961 C31  KSK 31 
KSK C32  C32  C 0 1 N N N -4.395  5.948  8.186  2.452  -5.821 0.520  C32  KSK 32 
KSK H3   H3   H 0 1 N N N -0.643  3.653  6.587  4.180  -1.612 0.190  H3   KSK 33 
KSK HN12 HN12 H 0 0 N N N -1.244  -2.487 10.352 1.087  4.140  1.940  HN12 KSK 34 
KSK HN1A HN1A H 0 0 N N N -0.818  -1.107 9.395  1.226  5.547  1.033  HN1A KSK 35 
KSK HN13 HN13 H 0 0 N N N -5.547  -1.197 9.388  -1.687 3.191  0.066  HN13 KSK 36 
KSK H15  H15  H 0 1 N N N -6.547  1.865  7.684  -4.004 2.807  0.885  H15  KSK 37 
KSK H17  H17  H 0 1 N N N -10.592 1.434  9.037  -5.774 -0.909 -0.262 H17  KSK 38 
KSK H19  H19  H 0 1 N N N -7.597  -1.326 10.331 -1.628 -0.201 -1.010 H19  KSK 39 
KSK H21  H21  H 0 1 N N N -11.951 -0.860 11.479 -5.524 -2.215 -1.875 H21  KSK 40 
KSK H21A H21A H 0 0 N N N -11.192 0.768  11.477 -4.534 -3.689 -1.760 H21A KSK 41 
KSK H21B H21B H 0 0 N N N -11.926 0.117  9.972  -5.125 -2.897 -0.280 H21B KSK 42 
KSK H23  H23  H 0 1 N N N -8.477  4.691  6.675  -8.216 0.973  1.157  H23  KSK 43 
KSK H23A H23A H 0 0 N N N -7.615  4.309  8.204  -7.494 0.280  -0.315 H23A KSK 44 
KSK H23B H23B H 0 0 N N N -7.179  3.450  6.687  -7.094 -0.403 1.279  H23B KSK 45 
KSK H24  H24  H 0 1 N N N 1.304   3.014  7.702  6.148  -0.057 0.594  H24  KSK 46 
KSK H25  H25  H 0 1 N N N 1.210   0.169  6.001  5.389  2.956  0.169  H25  KSK 47 
KSK H25A H25A H 0 0 N N N 2.495   0.823  5.975  7.042  2.315  0.676  H25A KSK 48 
KSK HN26 HN26 H 0 0 N N N -3.466  3.403  5.656  0.627  -2.237 0.231  HN26 KSK 49 
KSK H27  H27  H 0 1 N N N -1.705  5.031  6.198  3.070  -3.374 -0.615 H27  KSK 50 
KSK H27A H27A H 0 0 N N N -3.336  5.571  5.634  3.076  -3.290 1.163  H27A KSK 51 
KSK HN29 HN29 H 0 0 N N N -2.639  7.852  8.237  0.005  -5.264 1.497  HN29 KSK 52 
KSK HN2A HN2A H 0 0 N N N -1.586  7.297  7.120  1.141  -4.392 2.344  HN2A KSK 53 
KSK H30  H30  H 0 1 N N N 2.667   0.598  8.924  7.185  0.980  -1.476 H30  KSK 54 
KSK H30A H30A H 0 0 N N N 1.384   -0.056 8.950  5.532  1.621  -1.983 H30A KSK 55 
KSK H31  H31  H 0 1 N N N -2.203  6.011  9.748  1.459  -4.796 -1.803 H31  KSK 56 
KSK H31A H31A H 0 0 N N N -2.328  4.349  9.078  0.145  -5.608 -0.917 H31A KSK 57 
KSK H31B H31B H 0 0 N N N -1.003  5.437  8.541  0.139  -3.837 -1.090 H31B KSK 58 
KSK H32  H32  H 0 1 N N N -4.473  6.552  9.102  3.019  -5.729 1.446  H32  KSK 59 
KSK H32A H32A H 0 0 N N N -5.020  6.394  7.398  1.827  -6.713 0.564  H32A KSK 60 
KSK H32B H32B H 0 0 N N N -4.739  4.924  8.392  3.140  -5.901 -0.322 H32B KSK 61 
# 
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 
KSK N1  C2   SING Y N 1  
KSK N1  C6   SING Y N 2  
KSK N1  N9   SING Y N 3  
KSK C2  C3   DOUB Y N 4  
KSK C2  N26  SING N N 5  
KSK C3  C4   SING Y N 6  
KSK C4  N5   DOUB Y N 7  
KSK C4  C24  SING N N 8  
KSK N5  C6   SING Y N 9  
KSK C6  C7   DOUB Y N 10 
KSK C7  C8   SING Y N 11 
KSK C7  C10  SING N N 12 
KSK C8  N9   DOUB Y N 13 
KSK C8  N13  SING N N 14 
KSK C10 O11  DOUB N N 15 
KSK C10 N12  SING N N 16 
KSK N13 C14  SING N N 17 
KSK C14 C15  DOUB Y N 18 
KSK C14 C19  SING Y N 19 
KSK C15 C16  SING Y N 20 
KSK C16 C17  DOUB Y N 21 
KSK C16 O22  SING N N 22 
KSK C17 C18  SING Y N 23 
KSK C18 C19  DOUB Y N 24 
KSK C18 O20  SING N N 25 
KSK O20 C21  SING N N 26 
KSK O22 C23  SING N N 27 
KSK C24 C25  SING N N 28 
KSK C24 C30  SING N N 29 
KSK C25 C30  SING N N 30 
KSK N26 C27  SING N N 31 
KSK C27 C28  SING N N 32 
KSK C28 N29  SING N N 33 
KSK C28 C31  SING N N 34 
KSK C28 C32  SING N N 35 
KSK C3  H3   SING N N 36 
KSK N12 HN12 SING N N 37 
KSK N12 HN1A SING N N 38 
KSK N13 HN13 SING N N 39 
KSK C15 H15  SING N N 40 
KSK C17 H17  SING N N 41 
KSK C19 H19  SING N N 42 
KSK C21 H21  SING N N 43 
KSK C21 H21A SING N N 44 
KSK C21 H21B SING N N 45 
KSK C23 H23  SING N N 46 
KSK C23 H23A SING N N 47 
KSK C23 H23B SING N N 48 
KSK C24 H24  SING N N 49 
KSK C25 H25  SING N N 50 
KSK C25 H25A SING N N 51 
KSK N26 HN26 SING N N 52 
KSK C27 H27  SING N N 53 
KSK C27 H27A SING N N 54 
KSK N29 HN29 SING N N 55 
KSK N29 HN2A SING N N 56 
KSK C30 H30  SING N N 57 
KSK C30 H30A SING N N 58 
KSK C31 H31  SING N N 59 
KSK C31 H31A SING N N 60 
KSK C31 H31B SING N N 61 
KSK C32 H32  SING N N 62 
KSK C32 H32A SING N N 63 
KSK C32 H32B SING N N 64 
# 
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 
KSK SMILES_CANONICAL CACTVS               3.352 "COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O)C4CC4)cc(OC)c1"                                                                                                                    
KSK SMILES           CACTVS               3.352 "COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O)C4CC4)cc(OC)c1"                                                                                                                    
KSK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CNc1cc(nc2n1nc(c2C(=O)N)Nc3cc(cc(c3)OC)OC)C4CC4)N"                                                                                                                    
KSK SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)(CNc1cc(nc2n1nc(c2C(=O)N)Nc3cc(cc(c3)OC)OC)C4CC4)N"                                                                                                                    
KSK InChI            InChI                1.03  "InChI=1S/C22H29N7O3/c1-22(2,24)11-25-17-10-16(12-5-6-12)27-21-18(19(23)30)20(28-29(17)21)26-13-7-14(31-3)9-15(8-13)32-4/h7-10,12,25H,5-6,11,24H2,1-4H3,(H2,23,30)(H,26,28)" 
KSK InChIKey         InChI                1.03  XNYWWKRLFGHJRZ-UHFFFAOYSA-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 
KSK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-[(2-azanyl-2-methyl-propyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KSK "Create component"     2010-01-12 PDBJ 
KSK "Modify aromatic_flag" 2011-06-04 RCSB 
KSK "Modify descriptor"    2011-06-04 RCSB 
# 
