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 2020-06-17 _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 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" CKR InChI InChI 1.03 "InChI=1S/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)" CKR InChIKey InChI 1.03 JUHXOBNFTFUPKQ-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CKR "Create component" 2008-01-30 PDBJ CKR "Modify descriptor" 2011-06-04 RCSB CKR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CKR _pdbx_chem_comp_synonyms.name "6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##