data_URN # _chem_comp.id URN _chem_comp.name "5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5,6-DIAMINOURACIL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-02 _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 142.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code URN _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 1WS2 _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 URN O4 O4 O 0 1 N N N 59.232 -15.508 10.651 0.739 -2.365 0.001 O4 URN 1 URN C4 C4 C 0 1 Y N N 59.685 -15.156 9.578 0.249 -1.249 0.000 C4 URN 2 URN N3 N3 N 0 1 Y N N 60.491 -15.993 8.818 -1.090 -1.096 -0.001 N3 URN 3 URN C5 C5 C 0 1 Y N N 59.311 -13.768 9.167 1.077 -0.112 -0.001 C5 URN 4 URN N5 N5 N 0 1 N N N 58.500 -12.928 9.949 2.485 -0.250 0.000 N5 URN 5 URN C6 C6 C 0 1 Y N N 59.831 -13.368 7.816 0.501 1.129 -0.001 C6 URN 6 URN N6 N6 N 0 1 N N N 59.561 -12.138 7.301 1.286 2.260 -0.001 N6 URN 7 URN N1 N1 N 0 1 Y N N 60.607 -14.267 7.116 -0.871 1.236 0.004 N1 URN 8 URN C2 C2 C 0 1 Y N N 60.956 -15.533 7.571 -1.640 0.132 -0.001 C2 URN 9 URN O2 O2 O 0 1 N N N 61.666 -16.221 6.778 -2.850 0.245 -0.001 O2 URN 10 URN HN3 HN3 H 0 1 N N N 60.735 -16.920 9.166 -1.663 -1.879 -0.001 HN3 URN 11 URN HN51 1HN5 H 0 0 N N N 58.927 -12.867 10.873 3.050 0.539 0.000 HN51 URN 12 URN HN52 2HN5 H 0 0 N N N 58.245 -11.981 9.669 2.886 -1.133 0.001 HN52 URN 13 URN HN61 1HN6 H 0 0 N N N 59.863 -11.437 7.978 2.253 2.179 0.000 HN61 URN 14 URN HN62 2HN6 H 0 0 N N N 59.914 -11.866 6.384 0.873 3.137 -0.005 HN62 URN 15 URN HN1 HN1 H 0 1 N N N 60.946 -13.976 6.199 -1.286 2.113 0.004 HN1 URN 16 # # 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 URN O4 C4 DOUB N N 1 URN C4 N3 SING Y N 2 URN C4 C5 SING Y N 3 URN N3 C2 SING Y N 4 URN N3 HN3 SING N N 5 URN C5 N5 SING N N 6 URN C5 C6 DOUB Y N 7 URN N5 HN51 SING N N 8 URN N5 HN52 SING N N 9 URN C6 N6 SING N N 10 URN C6 N1 SING Y N 11 URN N6 HN61 SING N N 12 URN N6 HN62 SING N N 13 URN N1 C2 SING Y N 14 URN N1 HN1 SING N N 15 URN C2 O2 DOUB N N 16 # # 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 URN SMILES ACDLabs 10.04 "O=C1NC(N)=C(N)C(=O)N1" URN SMILES_CANONICAL CACTVS 3.341 "NC1=C(N)C(=O)NC(=O)N1" URN SMILES CACTVS 3.341 "NC1=C(N)C(=O)NC(=O)N1" URN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1(=C(NC(=O)NC1=O)N)N" URN SMILES "OpenEye OEToolkits" 1.5.0 "C1(=C(NC(=O)NC1=O)N)N" URN InChI InChI 1.03 "InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)" URN InChIKey InChI 1.03 BBTNLADSUVOPPN-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 URN "SYSTEMATIC NAME" ACDLabs 10.04 "5,6-diaminopyrimidine-2,4(1H,3H)-dione" URN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5,6-diamino-1H-pyrimidine-2,4-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 URN "Create component" 2004-11-02 RCSB URN "Modify descriptor" 2011-06-04 RCSB URN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id URN _pdbx_chem_comp_synonyms.name "5,6-DIAMINOURACIL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##