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 #