data_209 # _chem_comp.id 209 _chem_comp.name 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-22 _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 195.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 209 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RS2 _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 209 N1 N1 N 0 1 Y N N 48.084 47.970 74.081 0.639 -0.002 1.783 N1 209 1 209 C2 C2 C 0 1 Y N N 47.325 47.743 75.234 1.397 0.001 0.665 C2 209 2 209 C3 C3 C 0 1 Y N N 47.794 46.725 76.185 0.727 -0.002 -0.633 C3 209 3 209 C4 C4 C 0 1 Y N N 48.905 46.044 75.949 -0.660 -0.000 -0.658 C4 209 4 209 N5 N5 N 0 1 Y N N 49.674 46.326 74.711 -1.353 0.000 0.530 N5 209 5 209 C6 C6 C 0 1 Y N N 49.261 47.286 73.782 -0.701 -0.000 1.707 C6 209 6 209 N7 N7 N 0 1 Y N N 47.217 46.267 77.454 1.159 -0.002 -1.922 N7 209 7 209 C8 C8 C 0 1 Y N N 48.048 45.313 77.912 0.121 -0.001 -2.719 C8 209 8 209 N9 N9 N 0 1 Y N N 49.105 45.099 77.069 -1.025 0.000 -1.972 N9 209 9 209 N10 N10 N 0 1 N N N 47.865 44.640 79.035 0.175 -0.000 -4.102 N10 209 10 209 C11 C11 C 0 1 N N N 50.905 45.581 74.429 -2.818 0.003 0.515 C11 209 11 209 C15 C15 C 0 1 N N N 47.626 48.990 73.115 1.288 -0.004 3.096 C15 209 12 209 O19 O19 O 0 1 N N N 49.913 47.510 72.747 -1.348 0.000 2.736 O19 209 13 209 O20 O20 O 0 1 N N N 46.275 48.311 75.549 2.613 0.006 0.738 O20 209 14 209 HN9 HN9 H 0 1 N N N 49.845 44.416 77.232 -1.932 0.002 -2.315 HN9 209 15 209 H101 1H10 H 0 0 N N N 48.495 43.916 79.382 1.033 -0.001 -4.554 H101 209 16 209 H102 2H10 H 0 0 N N N 46.934 44.224 78.984 -0.645 0.001 -4.619 H102 209 17 209 H111 1H11 H 0 0 N N N 51.482 45.792 73.499 -3.193 0.003 1.538 H111 209 18 209 H112 2H11 H 0 0 N N N 51.590 45.687 75.302 -3.174 0.893 -0.002 H112 209 19 209 H113 3H11 H 0 0 N N N 50.672 44.490 74.459 -3.177 -0.886 -0.002 H113 209 20 209 H151 1H15 H 0 0 N N N 48.230 49.170 72.196 0.987 -0.893 3.650 H151 209 21 209 H152 2H15 H 0 0 N N N 46.577 48.757 72.815 2.370 -0.005 2.967 H152 209 22 209 H153 3H15 H 0 0 N N N 47.488 49.957 73.651 0.989 0.886 3.650 H153 209 23 # 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 209 N1 C2 SING Y N 1 209 N1 C6 SING Y N 2 209 N1 C15 SING N N 3 209 C2 C3 SING Y N 4 209 C2 O20 DOUB N N 5 209 C3 C4 DOUB Y N 6 209 C3 N7 SING Y N 7 209 C4 N5 SING Y N 8 209 C4 N9 SING Y N 9 209 N5 C6 SING Y N 10 209 N5 C11 SING N N 11 209 C6 O19 DOUB N N 12 209 N7 C8 DOUB Y N 13 209 C8 N9 SING Y N 14 209 C8 N10 SING N N 15 209 N9 HN9 SING N N 16 209 N10 H101 SING N N 17 209 N10 H102 SING N N 18 209 C11 H111 SING N N 19 209 C11 H112 SING N N 20 209 C11 H113 SING N N 21 209 C15 H151 SING N N 22 209 C15 H152 SING N N 23 209 C15 H153 SING N N 24 # 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 209 SMILES ACDLabs 10.04 "O=C2c1nc(nc1N(C(=O)N2C)C)N" 209 SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)N(C)c2[nH]c(N)nc2C1=O" 209 SMILES CACTVS 3.341 "CN1C(=O)N(C)c2[nH]c(N)nc2C1=O" 209 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1c2c(nc([nH]2)N)C(=O)N(C1=O)C" 209 SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2c(nc([nH]2)N)C(=O)N(C1=O)C" 209 InChI InChI 1.03 "InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)" 209 InChIKey InChI 1.03 ZZESAIGPDOBLKZ-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 209 "SYSTEMATIC NAME" ACDLabs 10.04 8-amino-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione 209 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-amino-1,3-dimethyl-9H-purine-2,6-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 209 "Create component" 2003-12-22 RCSB 209 "Modify descriptor" 2011-06-04 RCSB #