data_S76 # _chem_comp.id S76 _chem_comp.name "6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-06 _chem_comp.pdbx_modified_date 2017-01-13 _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 141.128 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S76 _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 5FSO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 S76 O2 O2 O 0 1 N N N 17.528 19.505 6.479 0.868 -2.494 0.001 O2 S76 1 S76 C2 C2 C 0 1 N N N 17.075 20.148 5.539 0.644 -1.299 0.001 C2 S76 2 S76 N3 N3 N 0 1 N N N 15.738 20.123 5.220 1.673 -0.432 0.001 N3 S76 3 S76 C4 C4 C 0 1 N N N 15.118 20.857 4.219 1.449 0.897 0.000 C4 S76 4 S76 O4 O4 O 0 1 N N N 13.913 20.650 3.983 2.387 1.676 -0.001 O4 S76 5 S76 C5 C5 C 0 1 N N N 15.979 21.710 3.455 0.131 1.378 0.000 C5 S76 6 S76 N1 N1 N 0 1 N N N 17.849 21.034 4.830 -0.629 -0.863 -0.005 N1 S76 7 S76 C6 C6 C 0 1 N N N 17.311 21.810 3.768 -0.903 0.483 0.001 C6 S76 8 S76 N6 N6 N 0 1 N N N 18.200 22.530 3.047 -2.201 0.925 0.001 N6 S76 9 S76 C7 C7 C 0 1 N N N 17.832 23.393 1.938 -3.303 -0.039 0.001 C7 S76 10 S76 H3 H3 H 0 1 N N N 15.156 19.517 5.762 2.583 -0.767 0.001 H3 S76 11 S76 H1 H1 H 0 1 N N N 18.815 21.135 5.067 -1.358 -1.503 -0.008 H1 S76 12 S76 H5 H5 H 0 1 N N N 15.577 22.277 2.628 -0.065 2.440 0.000 H5 S76 13 S76 H6 H6 H 0 1 N N N 18.670 23.118 3.705 -2.389 1.877 0.000 H6 S76 14 S76 H71C H71C H 0 0 N N N 18.736 23.863 1.523 -3.239 -0.666 -0.889 H71C S76 15 S76 H72C H72C H 0 0 N N N 17.338 22.796 1.157 -3.238 -0.665 0.891 H72C S76 16 S76 H73C H73C H 0 0 N N N 17.144 24.174 2.294 -4.254 0.495 0.001 H73C S76 17 # 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 S76 O2 C2 DOUB N N 1 S76 C2 N3 SING N N 2 S76 C2 N1 SING N N 3 S76 N3 C4 SING N N 4 S76 C4 O4 DOUB N N 5 S76 C4 C5 SING N N 6 S76 C5 C6 DOUB N N 7 S76 N1 C6 SING N N 8 S76 C6 N6 SING N N 9 S76 N6 C7 SING N N 10 S76 N3 H3 SING N N 11 S76 N1 H1 SING N N 12 S76 C5 H5 SING N N 13 S76 N6 H6 SING N N 14 S76 C7 H71C SING N N 15 S76 C7 H72C SING N N 16 S76 C7 H73C SING N N 17 # 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 S76 InChI InChI 1.03 "InChI=1S/C5H7N3O2/c1-6-3-2-4(9)8-5(10)7-3/h2H,1H3,(H3,6,7,8,9,10)" S76 InChIKey InChI 1.03 ISUVRRPGXQIRDM-UHFFFAOYSA-N S76 SMILES_CANONICAL CACTVS 3.385 "CNC1=CC(=O)NC(=O)N1" S76 SMILES CACTVS 3.385 "CNC1=CC(=O)NC(=O)N1" S76 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC1=CC(=O)NC(=O)N1" S76 SMILES "OpenEye OEToolkits" 1.7.6 "CNC1=CC(=O)NC(=O)N1" # 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 S76 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(methylamino)-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 S76 "Create component" 2016-01-06 EBI S76 "Initial release" 2017-01-18 RCSB #