data_SQO
# 
_chem_comp.id                                    SQO 
_chem_comp.name                                  "2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-03-04 
_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                        314.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SQO 
_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        3GFN 
_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 
SQO N1   N1   N 0 1 N N N 17.401 17.183 23.949 6.347  -1.118 -0.002 N1   SQO 1  
SQO N3   N3   N 0 1 N N N 15.887 16.848 22.182 5.646  1.103  0.226  N3   SQO 2  
SQO C4   C4   C 0 1 Y N N 16.881 17.159 21.245 4.333  0.763  0.126  C4   SQO 3  
SQO C5   C5   C 0 1 Y N N 18.173 17.517 21.659 3.990  -0.601 -0.050 C5   SQO 4  
SQO C6   C6   C 0 1 N N N 18.460 17.494 23.107 5.081  -1.583 -0.114 C6   SQO 5  
SQO C7   C7   C 0 1 Y N N 19.169 17.864 20.736 2.655  -0.985 -0.155 C7   SQO 6  
SQO C8   C8   C 0 1 Y N N 18.828 17.820 19.384 1.665  -0.026 -0.088 C8   SQO 7  
SQO C10  C10  C 0 1 Y N N 16.545 17.172 19.876 3.331  1.722  0.193  C10  SQO 8  
SQO N12  N12  N 0 1 Y N N 19.480 18.180 18.234 0.280  -0.078 -0.157 N12  SQO 9  
SQO C13  C13  C 0 1 Y N N 18.638 18.015 17.167 -0.179 1.201  -0.028 C13  SQO 10 
SQO C2   C2   C 0 1 N N N 16.148 16.879 23.517 6.585  0.211  0.164  C2   SQO 11 
SQO C9   C9   C 0 1 Y N N 17.540 17.516 18.942 1.996  1.335  0.087  C9   SQO 12 
SQO N14  N14  N 0 1 Y N N 17.449 17.637 17.573 0.829  2.027  0.115  N14  SQO 13 
SQO N15  N15  N 0 1 N N N 19.103 18.245 15.901 -1.505 1.570  -0.046 N15  SQO 14 
SQO O16  O16  O 0 1 N N N 19.528 17.861 23.580 4.855  -2.770 -0.264 O16  SQO 15 
SQO C25  C25  C 0 1 N N N 18.217 18.348 14.758 -2.546 0.552  -0.214 C25  SQO 16 
SQO C11  C11  C 0 1 N N N 18.532 19.639 13.980 -3.922 1.223  -0.198 C11  SQO 17 
SQO N6   N6   N 0 1 N N N 17.762 20.973 13.980 -4.965 0.203  -0.366 N6   SQO 18 
SQO C12  C12  C 0 1 N N N 18.752 22.152 13.980 -6.300 0.769  -0.121 C12  SQO 19 
SQO C131 C131 C 0 0 N N N 18.225 23.599 13.980 -7.359 -0.310 -0.365 C131 SQO 20 
SQO O2   O2   O 0 1 N N N 16.709 23.867 13.980 -7.086 -1.436 0.473  O2   SQO 21 
SQO C14  C14  C 0 1 N N N 15.719 22.687 13.980 -5.795 -2.013 0.261  C14  SQO 22 
SQO C15  C15  C 0 1 N N N 16.245 21.240 13.980 -4.720 -0.952 0.511  C15  SQO 23 
SQO HN1  HN1  H 0 1 N N N 17.570 17.183 24.935 7.091  -1.739 -0.036 HN1  SQO 24 
SQO H7   H7   H 0 1 N N N 20.159 18.153 21.058 2.397  -2.025 -0.290 H7   SQO 25 
SQO H10  H10  H 0 1 N N N 15.546 16.923 19.551 3.585  2.764  0.326  H10  SQO 26 
SQO HN12 HN12 H 0 0 N N N 20.422 18.511 18.182 -0.262 -0.874 -0.276 HN12 SQO 27 
SQO H2   H2   H 0 1 N N N 15.365 16.664 24.229 7.610  0.540  0.250  H2   SQO 28 
SQO HN15 HN15 H 0 0 N N N 19.579 19.123 15.948 -1.751 2.503  0.052  HN15 SQO 29 
SQO H25  H25  H 0 1 N N N 18.364 17.478 14.101 -2.403 0.039  -1.164 H25  SQO 30 
SQO H25A H25A H 0 0 N N N 17.173 18.374 15.104 -2.484 -0.169 0.601  H25A SQO 31 
SQO H9   H9   H 0 1 N N N 19.533 19.919 14.341 -4.065 1.736  0.752  H9   SQO 32 
SQO H101 H101 H 0 0 N N N 18.282 19.295 12.965 -3.984 1.944  -1.014 H101 SQO 33 
SQO H11  H11  H 0 1 N N N 19.353 22.046 14.895 -6.364 1.116  0.910  H11  SQO 34 
SQO H12  H12  H 0 1 N N N 19.264 22.062 13.010 -6.470 1.606  -0.799 H12  SQO 35 
SQO H13  H13  H 0 1 N N N 18.617 24.066 14.895 -8.345 0.089  -0.129 H13  SQO 36 
SQO H14  H14  H 0 1 N N N 18.558 23.996 13.010 -7.330 -0.618 -1.410 H14  SQO 37 
SQO H15  H15  H 0 1 N N N 15.118 22.793 14.895 -5.650 -2.846 0.949  H15  SQO 38 
SQO H16  H16  H 0 1 N N N 15.208 22.777 13.010 -5.721 -2.371 -0.766 H16  SQO 39 
SQO H17  H17  H 0 1 N N N 15.853 20.773 13.065 -3.737 -1.371 0.294  H17  SQO 40 
SQO H18  H18  H 0 1 N N N 15.911 20.842 14.950 -4.759 -0.632 1.552  H18  SQO 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 
SQO N1   C6   SING N N 1  
SQO N1   C2   SING N N 2  
SQO N3   C4   SING N N 3  
SQO N3   C2   DOUB N N 4  
SQO C4   C5   DOUB Y N 5  
SQO C4   C10  SING Y N 6  
SQO C5   C6   SING N N 7  
SQO C5   C7   SING Y N 8  
SQO C6   O16  DOUB N N 9  
SQO C7   C8   DOUB Y N 10 
SQO C8   N12  SING Y N 11 
SQO C8   C9   SING Y N 12 
SQO C10  C9   DOUB Y N 13 
SQO N12  C13  SING Y N 14 
SQO C13  N14  DOUB Y N 15 
SQO C13  N15  SING N N 16 
SQO C9   N14  SING Y N 17 
SQO N15  C25  SING N N 18 
SQO C25  C11  SING N N 19 
SQO C11  N6   SING N N 20 
SQO N6   C12  SING N N 21 
SQO N6   C15  SING N N 22 
SQO C12  C131 SING N N 23 
SQO C131 O2   SING N N 24 
SQO O2   C14  SING N N 25 
SQO C14  C15  SING N N 26 
SQO N1   HN1  SING N N 27 
SQO C7   H7   SING N N 28 
SQO C10  H10  SING N N 29 
SQO N12  HN12 SING N N 30 
SQO C2   H2   SING N N 31 
SQO N15  HN15 SING N N 32 
SQO C25  H25  SING N N 33 
SQO C25  H25A SING N N 34 
SQO C11  H9   SING N N 35 
SQO C11  H101 SING N N 36 
SQO C12  H11  SING N N 37 
SQO C12  H12  SING N N 38 
SQO C131 H13  SING N N 39 
SQO C131 H14  SING N N 40 
SQO C14  H15  SING N N 41 
SQO C14  H16  SING N N 42 
SQO C15  H17  SING N N 43 
SQO C15  H18  SING N N 44 
# 
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 
SQO SMILES           ACDLabs              10.04 "O=C1c2cc3nc(nc3cc2N=CN1)NCCN4CCOCC4"                                                                                                
SQO SMILES_CANONICAL CACTVS               3.341 "O=C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12"                                                                                             
SQO SMILES           CACTVS               3.341 "O=C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12"                                                                                             
SQO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O"                                                                                           
SQO SMILES           "OpenEye OEToolkits" 1.5.0 "c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O"                                                                                           
SQO InChI            InChI                1.03  "InChI=1S/C15H18N6O2/c22-14-10-7-12-13(8-11(10)17-9-18-14)20-15(19-12)16-1-2-21-3-5-23-6-4-21/h7-9H,1-6H2,(H2,16,19,20)(H,17,18,22)" 
SQO InChIKey         InChI                1.03  IQPSZZDLHUVVGO-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 
SQO "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(2-morpholin-4-ylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 
SQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-morpholin-4-ylethylamino)-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 
SQO "Create component"     2009-03-04 PDBJ 
SQO "Modify aromatic_flag" 2011-06-04 RCSB 
SQO "Modify descriptor"    2011-06-04 RCSB 
# 
