data_62D # _chem_comp.id 62D _chem_comp.name "6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-13 _chem_comp.pdbx_modified_date 2012-07-13 _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 258.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62D _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 3TLL _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 62D N1 N1 N 0 1 Y N N 17.548 17.542 17.314 -3.015 1.201 -0.000 N1 62D 1 62D N3 N3 N 0 1 Y N N 19.535 18.167 17.943 -3.325 -0.969 -0.000 N3 62D 2 62D C4 C4 C 0 1 Y N N 18.841 18.012 16.886 -3.934 0.189 -0.000 C4 62D 3 62D C5 C5 C 0 1 N N N 18.250 17.970 14.542 -5.869 1.714 0.001 C5 62D 4 62D C6 C6 C 0 1 Y N N 18.826 17.839 19.136 -1.977 -0.776 -0.000 C6 62D 5 62D C7 C7 C 0 1 Y N N 19.184 17.867 20.444 -0.895 -1.649 -0.000 C7 62D 6 62D C8 C8 C 0 1 Y N N 18.117 17.451 21.402 0.398 -1.137 -0.000 C8 62D 7 62D C10 C10 C 0 1 N N N 16.099 16.670 23.116 2.916 -0.075 0.000 C10 62D 8 62D C1 C1 C 0 1 Y N N 16.802 17.043 20.861 0.615 0.264 -0.000 C1 62D 9 62D C2 C2 C 0 1 Y N N 16.493 17.007 19.539 -0.476 1.131 0.000 C2 62D 10 62D C3 C3 C 0 1 Y N N 17.525 17.431 18.622 -1.760 0.618 -0.000 C3 62D 11 62D N2 N2 N 0 1 N N N 19.151 18.231 15.643 -5.302 0.363 0.000 N2 62D 12 62D C9 C9 C 0 1 N N N 18.258 17.452 22.750 1.574 -2.018 0.000 C9 62D 13 62D O1 O1 O 0 1 N N N 19.370 17.875 23.319 1.454 -3.229 -0.000 O1 62D 14 62D N4 N4 N 0 1 N N N 17.269 17.127 23.577 2.795 -1.435 0.001 N4 62D 15 62D N5 N5 N 0 1 N N N 15.175 16.312 23.968 4.176 0.470 0.000 N5 62D 16 62D C11 C11 C 0 1 N N N 13.837 15.811 23.683 4.345 1.925 -0.000 C11 62D 17 62D N6 N6 N 0 1 N N N 15.844 16.625 21.839 1.888 0.734 0.000 N6 62D 18 62D C12 C12 C 0 1 N N N 13.831 14.277 23.866 5.837 2.265 -0.000 C12 62D 19 62D HN1 HN1 H 0 1 N N N 16.783 17.332 16.706 -3.207 2.152 -0.004 HN1 62D 20 62D H5 H5 H 0 1 N N N 18.741 18.236 13.594 -5.535 2.247 0.891 H5 62D 21 62D H5A H5A H 0 1 N N N 17.985 16.903 14.531 -5.536 2.248 -0.889 H5A 62D 22 62D H5B H5B H 0 1 N N N 17.338 18.573 14.664 -6.957 1.651 0.001 H5B 62D 23 62D H7 H7 H 0 1 N N N 20.169 18.168 20.769 -1.057 -2.717 0.000 H7 62D 24 62D H2 H2 H 0 1 N N N 15.525 16.678 19.191 -0.319 2.199 0.000 H2 62D 25 62D HN2 HN2 H 0 1 N N N 19.348 19.210 15.592 -5.889 -0.409 0.000 HN2 62D 26 62D HN4 HN4 H 0 1 N N N 17.402 17.226 24.563 3.592 -1.988 0.001 HN4 62D 27 62D HN5 HN5 H 0 1 N N N 15.416 16.392 24.935 4.955 -0.109 0.001 HN5 62D 28 62D H11 H11 H 0 1 N N N 13.114 16.270 24.374 3.877 2.345 -0.890 H11 62D 29 62D H11A H11A H 0 0 N N N 13.559 16.062 22.649 3.877 2.346 0.890 H11A 62D 30 62D H12 H12 H 0 1 N N N 12.825 13.886 23.653 6.306 1.845 0.890 H12 62D 31 62D H12A H12A H 0 0 N N N 14.555 13.822 23.174 6.306 1.845 -0.890 H12A 62D 32 62D H12B H12B H 0 0 N N N 14.109 14.030 24.901 5.963 3.348 -0.001 H12B 62D 33 # 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 62D N1 C4 SING Y N 1 62D N1 C3 SING Y N 2 62D N3 C4 DOUB Y N 3 62D N3 C6 SING Y N 4 62D C4 N2 SING N N 5 62D C5 N2 SING N N 6 62D C6 C7 DOUB Y N 7 62D C6 C3 SING Y N 8 62D C7 C8 SING Y N 9 62D C8 C1 DOUB Y N 10 62D C8 C9 SING N N 11 62D C10 N4 SING N N 12 62D C10 N5 SING N N 13 62D C10 N6 DOUB N N 14 62D C1 C2 SING Y N 15 62D C1 N6 SING N N 16 62D C2 C3 DOUB Y N 17 62D C9 O1 DOUB N N 18 62D C9 N4 SING N N 19 62D N5 C11 SING N N 20 62D C11 C12 SING N N 21 62D N1 HN1 SING N N 22 62D C5 H5 SING N N 23 62D C5 H5A SING N N 24 62D C5 H5B SING N N 25 62D C7 H7 SING N N 26 62D C2 H2 SING N N 27 62D N2 HN2 SING N N 28 62D N4 HN4 SING N N 29 62D N5 HN5 SING N N 30 62D C11 H11 SING N N 31 62D C11 H11A SING N N 32 62D C12 H12 SING N N 33 62D C12 H12A SING N N 34 62D C12 H12B SING N N 35 # 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 62D SMILES ACDLabs 12.01 "O=C2c3cc1nc(NC)nc1cc3N=C(NCC)N2" 62D InChI InChI 1.03 "InChI=1S/C12H14N6O/c1-3-14-12-15-7-5-9-8(16-11(13-2)17-9)4-6(7)10(19)18-12/h4-5H,3H2,1-2H3,(H2,13,16,17)(H2,14,15,18,19)" 62D InChIKey InChI 1.03 SJNDGKATIKMROA-UHFFFAOYSA-N 62D SMILES_CANONICAL CACTVS 3.370 "CCNC1=Nc2cc3[nH]c(NC)nc3cc2C(=O)N1" 62D SMILES CACTVS 3.370 "CCNC1=Nc2cc3[nH]c(NC)nc3cc2C(=O)N1" 62D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCNC1=Nc2cc3c(cc2C(=O)N1)nc([nH]3)NC" 62D SMILES "OpenEye OEToolkits" 1.7.2 "CCNC1=Nc2cc3c(cc2C(=O)N1)nc([nH]3)NC" # 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 62D "SYSTEMATIC NAME" ACDLabs 12.01 "6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 62D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-(ethylamino)-2-(methylamino)-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 62D "Create component" 2011-09-13 RCSB #