data_PK2
# 
_chem_comp.id                                    PK2 
_chem_comp.name                                  "6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-02 
_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                        369.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PK2 
_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        3EOS 
_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 
PK2 C2   C2   C 0 1 N N N 18.166 17.379 22.816 -3.634 2.708  0.484  C2   PK2 1  
PK2 O14  O14  O 0 1 N N N 19.246 17.753 23.218 -4.767 2.873  0.897  O14  PK2 2  
PK2 N3   N3   N 0 1 N N N 17.141 17.009 23.596 -2.808 3.757  0.265  N3   PK2 3  
PK2 C4   C4   C 0 1 N N N 15.954 16.631 23.062 -1.539 3.558  -0.198 C4   PK2 4  
PK2 N15  N15  N 0 1 N N N 14.972 16.388 23.971 -0.739 4.655  -0.405 N15  PK2 5  
PK2 N5   N5   N 0 1 N N N 15.815 16.497 21.793 -1.049 2.372  -0.454 N5   PK2 6  
PK2 C6   C6   C 0 1 Y N N 16.751 16.820 20.870 -1.785 1.246  -0.273 C6   PK2 7  
PK2 C10  C10  C 0 1 Y N N 16.488 16.687 19.492 -1.259 -0.011 -0.547 C10  PK2 8  
PK2 C18  C18  C 0 1 N N N 15.171 16.218 18.875 0.153  -0.146 -1.056 C18  PK2 9  
PK2 C19  C19  C 0 1 N N N 15.348 14.815 18.210 1.111  -0.287 0.129  C19  PK2 10 
PK2 N20  N20  N 0 1 N N N 14.287 14.672 17.147 2.487  -0.419 -0.367 N20  PK2 11 
PK2 C21  C21  C 0 1 N N N 12.967 14.422 17.800 3.437  -0.556 0.745  C21  PK2 12 
PK2 C22  C22  C 0 1 N N N 11.776 14.539 16.804 4.856  -0.691 0.190  C22  PK2 13 
PK2 C27  C27  C 0 1 N N N 11.877 15.885 16.026 5.830  -0.959 1.339  C27  PK2 14 
PK2 C26  C26  C 0 1 N N N 10.746 15.917 14.954 7.249  -1.094 0.784  C26  PK2 15 
PK2 C25  C25  C 0 1 N N N 9.360  15.814 15.642 7.644  0.202  0.073  C25  PK2 16 
PK2 C24  C24  C 0 1 N N N 9.250  14.541 16.517 6.670  0.470  -1.077 C24  PK2 17 
PK2 C23  C23  C 0 1 N N N 10.405 14.526 17.566 5.251  0.605  -0.521 C23  PK2 18 
PK2 C9   C9   C 0 1 Y N N 17.526 17.120 18.655 -2.044 -1.146 -0.348 C9   PK2 19 
PK2 N11  N11  N 0 1 Y N N 17.564 17.260 17.313 -1.811 -2.472 -0.523 N11  PK2 20 
PK2 C12  C12  C 0 1 Y N N 18.683 17.744 16.945 -2.879 -3.157 -0.193 C12  PK2 21 
PK2 N16  N16  N 0 1 N N N 19.023 18.108 15.695 -2.986 -4.528 -0.250 N16  PK2 22 
PK2 C17  C17  C 0 1 N N N 18.188 17.933 14.517 -4.235 -5.183 0.147  C17  PK2 23 
PK2 N13  N13  N 0 1 Y N N 19.509 17.979 18.004 -3.868 -2.311 0.217  N13  PK2 24 
PK2 C8   C8   C 0 1 Y N N 18.714 17.625 19.108 -3.366 -1.019 0.129  C8   PK2 25 
PK2 C7   C7   C 0 1 Y N N 19.054 17.668 20.468 -3.895 0.225  0.404  C7   PK2 26 
PK2 C1   C1   C 0 1 Y N N 18.009 17.252 21.315 -3.112 1.362  0.212  C1   PK2 27 
PK2 HN3  HN3  H 0 1 N N N 17.254 17.012 24.590 -3.121 4.658  0.439  HN3  PK2 28 
PK2 HN15 HN15 H 0 0 N N N 14.140 16.117 23.487 -1.079 5.544  -0.222 HN15 PK2 29 
PK2 HN1A HN1A H 0 0 N N N 15.067 16.467 24.963 0.166  4.540  -0.733 HN1A PK2 30 
PK2 H18  H18  H 0 1 N N N 14.407 16.149 19.664 0.227  -1.029 -1.690 H18  PK2 31 
PK2 H18A H18A H 0 0 N N N 14.860 16.940 18.106 0.417  0.740  -1.633 H18A PK2 32 
PK2 H19  H19  H 0 1 N N N 16.348 14.736 17.758 1.036  0.596  0.763  H19  PK2 33 
PK2 H19A H19A H 0 0 N N N 15.247 14.019 18.962 0.846  -1.173 0.707  H19A PK2 34 
PK2 HN20 HN20 H 0 0 N N N 14.239 15.512 16.607 2.567  -1.193 -1.009 HN20 PK2 35 
PK2 H21  H21  H 0 1 N N N 12.973 13.405 18.218 3.378  0.325  1.383  H21  PK2 36 
PK2 H21A H21A H 0 0 N N N 12.829 15.186 18.580 3.188  -1.444 1.327  H21A PK2 37 
PK2 H22  H22  H 0 1 N N N 11.825 13.682 16.116 4.892  -1.519 -0.518 H22  PK2 38 
PK2 H27  H27  H 0 1 N N N 11.757 16.729 16.722 5.794  -0.131 2.047  H27  PK2 39 
PK2 H27A H27A H 0 0 N N N 12.861 15.969 15.541 5.549  -1.882 1.846  H27A PK2 40 
PK2 H26  H26  H 0 1 N N N 10.804 16.861 14.393 7.943  -1.284 1.603  H26  PK2 41 
PK2 H26A H26A H 0 0 N N N 10.873 15.066 14.269 7.286  -1.922 0.076  H26A PK2 42 
PK2 H25  H25  H 0 1 N N N 9.217  16.697 16.282 7.608  1.031  0.780  H25  PK2 43 
PK2 H25A H25A H 0 0 N N N 8.589  15.762 14.859 8.655  0.106  -0.323 H25A PK2 44 
PK2 H24  H24  H 0 1 N N N 8.282  14.538 17.039 6.951  1.394  -1.583 H24  PK2 45 
PK2 H24A H24A H 0 0 N N N 9.326  13.650 15.877 6.707  -0.358 -1.784 H24A PK2 46 
PK2 H23  H23  H 0 1 N N N 10.333 13.620 18.185 4.557  0.796  -1.340 H23  PK2 47 
PK2 H23A H23A H 0 0 N N N 10.330 15.409 18.218 5.214  1.433  0.186  H23A PK2 48 
PK2 HN16 HN16 H 0 0 N N N 19.173 19.095 15.753 -2.234 -5.061 -0.553 HN16 PK2 49 
PK2 H17  H17  H 0 1 N N N 17.131 17.889 14.819 -5.048 -4.828 -0.486 H17  PK2 50 
PK2 H17A H17A H 0 0 N N N 18.338 18.781 13.832 -4.131 -6.262 0.036  H17A PK2 51 
PK2 H17B H17B H 0 0 N N N 18.463 16.997 14.009 -4.455 -4.944 1.188  H17B PK2 52 
PK2 HN13 HN13 H 0 0 N N N 20.449 18.319 17.997 -4.756 -2.565 0.514  HN13 PK2 53 
PK2 H7   H7   H 0 1 N N N 20.020 17.988 20.829 -4.907 0.317  0.769  H7   PK2 54 
# 
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 
PK2 C2  O14  DOUB N N 1  
PK2 C2  N3   SING N N 2  
PK2 C2  C1   SING N N 3  
PK2 N3  C4   SING N N 4  
PK2 C4  N15  SING N N 5  
PK2 C4  N5   DOUB N N 6  
PK2 N5  C6   SING N N 7  
PK2 C6  C10  DOUB Y N 8  
PK2 C6  C1   SING Y N 9  
PK2 C10 C18  SING N N 10 
PK2 C10 C9   SING Y N 11 
PK2 C18 C19  SING N N 12 
PK2 C19 N20  SING N N 13 
PK2 N20 C21  SING N N 14 
PK2 C21 C22  SING N N 15 
PK2 C22 C27  SING N N 16 
PK2 C22 C23  SING N N 17 
PK2 C27 C26  SING N N 18 
PK2 C26 C25  SING N N 19 
PK2 C25 C24  SING N N 20 
PK2 C24 C23  SING N N 21 
PK2 C9  N11  SING Y N 22 
PK2 C9  C8   DOUB Y N 23 
PK2 N11 C12  DOUB Y N 24 
PK2 C12 N16  SING N N 25 
PK2 C12 N13  SING Y N 26 
PK2 N16 C17  SING N N 27 
PK2 N13 C8   SING Y N 28 
PK2 C8  C7   SING Y N 29 
PK2 C7  C1   DOUB Y N 30 
PK2 N3  HN3  SING N N 31 
PK2 N15 HN15 SING N N 32 
PK2 N15 HN1A SING N N 33 
PK2 C18 H18  SING N N 34 
PK2 C18 H18A SING N N 35 
PK2 C19 H19  SING N N 36 
PK2 C19 H19A SING N N 37 
PK2 N20 HN20 SING N N 38 
PK2 C21 H21  SING N N 39 
PK2 C21 H21A SING N N 40 
PK2 C22 H22  SING N N 41 
PK2 C27 H27  SING N N 42 
PK2 C27 H27A SING N N 43 
PK2 C26 H26  SING N N 44 
PK2 C26 H26A SING N N 45 
PK2 C25 H25  SING N N 46 
PK2 C25 H25A SING N N 47 
PK2 C24 H24  SING N N 48 
PK2 C24 H24A SING N N 49 
PK2 C23 H23  SING N N 50 
PK2 C23 H23A SING N N 51 
PK2 N16 HN16 SING N N 52 
PK2 C17 H17  SING N N 53 
PK2 C17 H17A SING N N 54 
PK2 C17 H17B SING N N 55 
PK2 N13 HN13 SING N N 56 
PK2 C7  H7   SING N N 57 
# 
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 
PK2 SMILES           ACDLabs              10.04 "O=C1c3c(N=C(N)N1)c(c2nc(nc2c3)NC)CCNCC4CCCCC4"                                                                                                                
PK2 SMILES_CANONICAL CACTVS               3.341 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCCC4)c2n1)N"                                                                                                               
PK2 SMILES           CACTVS               3.341 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCCC4)c2n1)N"                                                                                                               
PK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCCC4)N=C(NC3=O)N"                                                                                                               
PK2 SMILES           "OpenEye OEToolkits" 1.5.0 "CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCCC4)N=C(NC3=O)N"                                                                                                               
PK2 InChI            InChI                1.03  "InChI=1S/C19H27N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h9,11,22H,2-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)" 
PK2 InChIKey         InChI                1.03  ZKRVOXSNLYAMLM-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 
PK2 "SYSTEMATIC NAME" ACDLabs              10.04 "6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 
PK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-amino-4-[2-(cyclohexylmethylamino)ethyl]-2-methylamino-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PK2 "Create component"     2008-10-02 PDBJ 
PK2 "Modify aromatic_flag" 2011-06-04 RCSB 
PK2 "Modify descriptor"    2011-06-04 RCSB 
# 
