data_CKR
# 
_chem_comp.id                                    CKR 
_chem_comp.name                                  6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-30 
_chem_comp.pdbx_modified_date                    2009-01-30 
_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                        329.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CKR 
_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        3C2Y 
_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 
CKR N2   N2   N 0 1 Y N N 19.052 17.988 17.969 -0.481 -1.895 0.078  N2   CKR 1  
CKR C3   C3   C 0 1 Y N N 18.320 17.741 19.083 -1.635 -1.173 0.046  C3   CKR 2  
CKR C4   C4   C 0 1 Y N N 18.723 17.718 20.416 -2.977 -1.528 0.144  C4   CKR 3  
CKR C5   C5   C 0 1 Y N N 17.705 17.432 21.347 -3.952 -0.538 0.075  C5   CKR 4  
CKR C6   C6   C 0 1 N N N 17.977 17.548 22.821 -5.382 -0.862 0.173  C6   CKR 5  
CKR O1   O1   O 0 1 N N N 19.105 17.828 23.194 -5.761 -2.010 0.318  O1   CKR 6  
CKR N7   N7   N 0 1 N N N 17.001 17.314 23.669 -6.264 0.162  0.097  N7   CKR 7  
CKR C8   C8   C 0 1 N N N 15.792 16.922 23.248 -5.826 1.445  -0.066 C8   CKR 8  
CKR N22  N22  N 0 1 N N N 14.891 16.554 24.194 -6.759 2.450  -0.137 N22  CKR 9  
CKR N9   N9   N 0 1 N N N 15.499 16.673 21.910 -4.560 1.762  -0.156 N9   CKR 10 
CKR C10  C10  C 0 1 Y N N 16.467 16.909 20.943 -3.586 0.820  -0.093 C10  CKR 11 
CKR C11  C11  C 0 1 Y N N 16.138 16.815 19.584 -2.239 1.165  -0.189 C11  CKR 12 
CKR C12  C12  C 0 1 Y N N 17.094 17.256 18.658 -1.272 0.179  -0.121 C12  CKR 13 
CKR N13  N13  N 0 1 Y N N 17.063 17.318 17.304 0.111  0.200  -0.182 N13  CKR 14 
CKR C1   C1   C 0 1 Y N N 18.212 17.956 16.930 0.543  -1.091 -0.056 C1   CKR 15 
CKR N14  N14  N 0 1 N N N 18.625 18.124 15.663 1.864  -1.487 -0.069 N14  CKR 16 
CKR C2   C2   C 0 1 N N N 17.508 18.016 14.758 2.926  -0.491 -0.225 C2   CKR 17 
CKR C7   C7   C 0 1 N N N 18.005 18.130 13.307 4.287  -1.189 -0.206 C7   CKR 18 
CKR H4   H4   H 0 1 N N N 19.744 17.906 20.715 -3.259 -2.562 0.271  H4   CKR 19 
CKR HN7  HN7  H 0 1 N N N 17.164 17.431 24.649 -7.215 -0.018 0.158  HN7  CKR 20 
CKR HN22 HN22 H 0 0 N N N 14.034 16.284 23.756 -7.704 2.240  -0.072 HN22 CKR 21 
CKR HN2A HN2A H 0 0 N N N 15.059 16.553 25.180 -6.473 3.370  -0.252 HN2A CKR 22 
CKR H11  H11  H 0 1 N N N 15.186 16.419 19.263 -1.952 2.198  -0.317 H11  CKR 23 
CKR HN13 HN13 H 0 0 N N N 16.345 16.968 16.702 0.669  0.985  -0.294 HN13 CKR 24 
CKR HN14 HN14 H 0 0 N N N 19.039 19.029 15.569 2.089  -2.426 0.026  HN14 CKR 25 
CKR H2   H2   H 0 1 N N N 17.015 17.043 14.900 2.799  0.030  -1.174 H2   CKR 26 
CKR H2A  H2A  H 0 1 N N N 16.792 18.826 14.963 2.874  0.227  0.593  H2A  CKR 27 
CKR H7   H7   H 0 1 N N N 18.154 17.126 12.884 4.415  -1.710 0.743  H7   CKR 28 
CKR H7A  H7A  H 0 1 N N N 17.262 18.663 12.695 4.339  -1.907 -1.024 H7A  CKR 29 
CKR N71  N71  N 0 1 N N N 19.339 18.900 13.307 5.352  -0.190 -0.363 N71  CKR 30 
CKR C121 C121 C 0 0 N N N 20.672 18.130 13.307 6.674  -0.785 -0.113 C121 CKR 31 
CKR C13  C13  C 0 1 N N N 22.006 18.900 13.307 7.756  0.273  -0.345 C13  CKR 32 
CKR O2   O2   O 0 1 N N N 22.006 20.440 13.307 7.502  1.400  0.497  O2   CKR 33 
CKR C14  C14  C 0 1 N N N 20.672 21.210 13.307 6.224  2.005  0.280  C14  CKR 34 
CKR C15  C15  C 0 1 N N N 19.339 20.440 13.307 5.126  0.964  0.519  C15  CKR 35 
CKR H13  H13  H 0 1 N N N 20.672 17.520 14.222 6.725  -1.138 0.917  H13  CKR 36 
CKR H14  H14  H 0 1 N N N 20.672 17.611 12.337 6.831  -1.622 -0.794 H14  CKR 37 
CKR H15  H15  H 0 1 N N N 22.534 18.595 14.222 8.733  -0.147 -0.106 H15  CKR 38 
CKR H16  H16  H 0 1 N N N 22.456 18.640 12.337 7.739  0.587  -1.389 H16  CKR 39 
CKR H17  H17  H 0 1 N N N 20.672 21.820 14.222 6.093  2.837  0.971  H17  CKR 40 
CKR H18  H18  H 0 1 N N N 20.672 21.729 12.337 6.163  2.369  -0.745 H18  CKR 41 
CKR H19  H19  H 0 1 N N N 18.811 20.745 12.392 4.153  1.405  0.299  H19  CKR 42 
CKR H20  H20  H 0 1 N N N 18.890 20.699 14.277 5.153  0.639  1.559  H20  CKR 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 
CKR N2   C3   SING Y N 1  
CKR N2   C1   DOUB Y N 2  
CKR C3   C4   DOUB Y N 3  
CKR C3   C12  SING Y N 4  
CKR C4   C5   SING Y N 5  
CKR C4   H4   SING N N 6  
CKR C5   C6   SING N N 7  
CKR C5   C10  DOUB Y N 8  
CKR C6   O1   DOUB N N 9  
CKR C6   N7   SING N N 10 
CKR N7   C8   SING N N 11 
CKR N7   HN7  SING N N 12 
CKR C8   N22  SING N N 13 
CKR C8   N9   DOUB N N 14 
CKR N22  HN22 SING N N 15 
CKR N22  HN2A SING N N 16 
CKR N9   C10  SING N N 17 
CKR C10  C11  SING Y N 18 
CKR C11  C12  DOUB Y N 19 
CKR C11  H11  SING N N 20 
CKR C12  N13  SING Y N 21 
CKR N13  C1   SING Y N 22 
CKR N13  HN13 SING N N 23 
CKR C1   N14  SING N N 24 
CKR N14  C2   SING N N 25 
CKR N14  HN14 SING N N 26 
CKR C2   C7   SING N N 27 
CKR C2   H2   SING N N 28 
CKR C2   H2A  SING N N 29 
CKR C7   H7   SING N N 30 
CKR C7   H7A  SING N N 31 
CKR C7   N71  SING N N 32 
CKR N71  C121 SING N N 33 
CKR N71  C15  SING N N 34 
CKR C121 C13  SING N N 35 
CKR C13  O2   SING N N 36 
CKR O2   C14  SING N N 37 
CKR C14  C15  SING N N 38 
CKR C121 H13  SING N N 39 
CKR C121 H14  SING N N 40 
CKR C13  H15  SING N N 41 
CKR C13  H16  SING N N 42 
CKR C14  H17  SING N N 43 
CKR C14  H18  SING N N 44 
CKR C15  H19  SING N N 45 
CKR C15  H20  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 
CKR SMILES           ACDLabs              10.04 O=C2NC(=Nc1cc3nc(nc3cc12)NCCN4CCOCC4)N                                                                                                                     
CKR InChI            InChI                1.02b InChI=1/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)/f/h17,20-21H,16H2 
CKR InChIKey         InChI                1.02b JUHXOBNFTFUPKQ-PBEUQOSHCZ                                                                                                                                  
CKR SMILES_CANONICAL CACTVS               3.341 NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C(=O)N1                                                                                                                  
CKR SMILES           CACTVS               3.341 NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C(=O)N1                                                                                                                  
CKR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=O)N                                                                                                                
CKR SMILES           "OpenEye OEToolkits" 1.5.0 c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=O)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 
CKR "SYSTEMATIC NAME" ACDLabs              10.04 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 
CKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-amino-2-(2-morpholin-4-ylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one       
# 
