data_HRD # _chem_comp.id HRD _chem_comp.name "2,6-bis(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 "C11 H12 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-04 _chem_comp.pdbx_modified_date 2012-04-20 _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 244.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRD _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 HRD N1 N1 N 0 1 Y N N 17.422 17.604 17.378 2.634 -1.467 -0.000 N1 HRD 1 HRD N3 N3 N 0 1 Y N N 19.483 17.961 18.190 2.983 0.698 -0.001 N3 HRD 2 HRD C4 C4 C 0 1 Y N N 18.711 17.897 17.085 3.560 -0.539 -0.000 C4 HRD 3 HRD C5 C5 C 0 1 N N N 18.296 18.028 14.681 5.857 0.346 0.001 C5 HRD 4 HRD C6 C6 C 0 1 Y N N 18.662 17.690 19.225 1.607 0.508 -0.001 C6 HRD 5 HRD C7 C7 C 0 1 Y N N 18.957 17.633 20.593 0.530 1.370 -0.001 C7 HRD 6 HRD C8 C8 C 0 1 Y N N 17.873 17.340 21.436 -0.764 0.854 0.000 C8 HRD 7 HRD C10 C10 C 0 1 N N N 15.789 16.775 23.161 -3.279 -0.213 0.000 C10 HRD 8 HRD C1 C1 C 0 1 Y N N 16.573 17.129 20.944 -0.977 -0.547 0.001 C1 HRD 9 HRD C2 C2 C 0 1 Y N N 16.306 17.190 19.569 0.112 -1.410 -0.001 C2 HRD 10 HRD C3 C3 C 0 1 Y N N 17.388 17.482 18.729 1.406 -0.889 -0.001 C3 HRD 11 HRD N2 N2 N 0 1 N N N 19.178 18.100 15.834 4.916 -0.777 0.001 N2 HRD 12 HRD C9 C9 C 0 1 N N N 18.023 17.280 22.818 -1.941 1.732 0.000 C9 HRD 13 HRD O1 O1 O 0 1 N N N 19.238 17.476 23.405 -1.823 2.944 -0.000 O1 HRD 14 HRD N4 N4 N 0 1 N N N 17.014 16.995 23.669 -3.160 1.147 0.001 N4 HRD 15 HRD N5 N5 N 0 1 N N N 14.811 16.507 24.064 -4.539 -0.759 0.000 N5 HRD 16 HRD C11 C11 C 0 1 N N N 13.458 16.295 23.567 -4.706 -2.215 -0.000 C11 HRD 17 HRD N6 N6 N 0 1 N N N 15.598 16.839 21.827 -2.250 -1.020 0.001 N6 HRD 18 HRD H5 H5 H 0 1 N N N 18.873 18.223 13.765 5.696 0.954 0.891 H5 HRD 19 HRD H5A H5A H 0 1 N N N 17.847 17.025 14.625 6.878 -0.036 0.002 H5A HRD 20 HRD H7 H7 H 0 1 N N N 19.953 17.803 20.974 0.689 2.439 -0.000 H7 HRD 21 HRD H2 H2 H 0 1 N N N 15.314 17.020 19.177 -0.042 -2.479 -0.001 H2 HRD 22 HRD H11 H11 H 0 1 N N N 12.784 16.090 24.412 -4.237 -2.634 -0.890 H11 HRD 23 HRD H11A H11A H 0 0 N N N 13.117 17.196 23.037 -4.237 -2.635 0.890 H11A HRD 24 HRD H9 H9 H 0 1 N N N 17.500 18.781 14.781 5.697 0.954 -0.889 H9 HRD 25 HRD H10 H10 H 0 1 N N N 19.875 17.398 15.687 5.248 -1.689 0.001 H10 HRD 26 HRD H111 H111 H 0 0 N N N 15.014 16.457 25.042 -5.318 -0.182 0.000 H111 HRD 27 HRD H12 H12 H 0 1 N N N 13.451 15.439 22.877 -5.768 -2.459 -0.000 H12 HRD 28 HRD H13 H13 H 0 1 N N N 17.174 16.949 24.655 -3.958 1.699 0.001 H13 HRD 29 HRD H121 H121 H 0 0 N N N 20.461 18.167 18.233 3.447 1.549 -0.001 H121 HRD 30 # 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 HRD N1 C3 SING Y N 1 HRD N3 C6 SING Y N 2 HRD C4 N1 DOUB Y N 3 HRD C4 N3 SING Y N 4 HRD C5 N2 SING N N 5 HRD C5 H5 SING N N 6 HRD C5 H5A SING N N 7 HRD C5 H9 SING N N 8 HRD C6 C7 SING Y N 9 HRD C7 C8 DOUB Y N 10 HRD C7 H7 SING N N 11 HRD C8 C9 SING N N 12 HRD C10 N4 SING N N 13 HRD C10 N5 SING N N 14 HRD C1 C8 SING Y N 15 HRD C1 N6 SING N N 16 HRD C2 C1 DOUB Y N 17 HRD C2 H2 SING N N 18 HRD C3 C6 DOUB Y N 19 HRD C3 C2 SING Y N 20 HRD N2 C4 SING N N 21 HRD N2 H10 SING N N 22 HRD C9 O1 DOUB N N 23 HRD C9 N4 SING N N 24 HRD N4 H13 SING N N 25 HRD N5 H111 SING N N 26 HRD C11 N5 SING N N 27 HRD C11 H11 SING N N 28 HRD C11 H11A SING N N 29 HRD C11 H12 SING N N 30 HRD N6 C10 DOUB N N 31 HRD N3 H121 SING N N 32 # 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 HRD SMILES ACDLabs 12.01 "O=C2c3cc1nc(nc1cc3N=C(NC)N2)NC" HRD SMILES_CANONICAL CACTVS 3.370 "CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1" HRD SMILES CACTVS 3.370 "CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1" HRD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CNc1[nH]c2cc3c(cc2n1)N=C(NC3=O)NC" HRD SMILES "OpenEye OEToolkits" 1.7.2 "CNc1[nH]c2cc3c(cc2n1)N=C(NC3=O)NC" HRD InChI InChI 1.03 "InChI=1S/C11H12N6O/c1-12-10-15-7-3-5-6(4-8(7)16-10)14-11(13-2)17-9(5)18/h3-4H,1-2H3,(H2,12,15,16)(H2,13,14,17,18)" HRD InChIKey InChI 1.03 YOTQNVNIJNKFAK-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 HRD "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" HRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2,6-bis(methylamino)-1,7-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 HRD "Create component" 2011-05-04 RCSB HRD "Modify aromatic_flag" 2011-06-04 RCSB HRD "Modify descriptor" 2011-06-04 RCSB #