data_IUP # _chem_comp.id IUP _chem_comp.name "5-(HYDRO)PEROXOISOURATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-01 _chem_comp.pdbx_modified_date 2014-10-24 _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 200.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IUP _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 4D13 _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 IUP N1 N1 N 0 1 N N N 30.070 27.279 36.197 -1.873 0.245 -0.790 N1 IUP 1 IUP C2 C2 C 0 1 N N N 29.333 27.075 37.365 -2.153 -0.795 0.010 C2 IUP 2 IUP C6 C6 C 0 1 N N N 31.400 27.005 36.031 -0.669 0.857 -0.835 C6 IUP 3 IUP N3 N3 N 0 1 N N N 29.857 26.426 38.454 -1.179 -1.484 0.661 N3 IUP 4 IUP O11 O11 O 0 1 N N N 28.165 27.477 37.386 -3.311 -1.130 0.157 O11 IUP 5 IUP C4 C4 C 0 1 N N N 31.145 26.163 38.388 0.094 -1.064 0.410 C4 IUP 6 IUP C5 C5 C 0 1 N N S 32.078 26.670 37.339 0.385 0.413 0.150 C5 IUP 7 IUP N9 N9 N 0 1 N N N 31.900 25.364 39.150 1.220 -1.679 0.287 N9 IUP 8 IUP O13 O13 O 0 1 N N N 31.967 27.083 34.948 -0.442 1.734 -1.640 O13 IUP 9 IUP N7 N7 N 0 1 N N N 33.258 25.879 37.374 1.729 0.376 -0.428 N7 IUP 10 IUP C8 C8 C 0 1 N N N 33.142 25.204 38.543 2.176 -0.884 -0.222 C8 IUP 11 IUP O24 O24 O 0 1 N N N 34.043 24.550 39.093 3.309 -1.253 -0.468 O24 IUP 12 IUP O2 O2 O 0 1 N N N 32.294 28.119 37.719 0.333 1.183 1.353 O2 IUP 13 IUP O3 O3 O 0 1 N N N 32.875 28.343 39.047 0.414 2.634 1.139 O3 IUP 14 IUP H3 H3 H 0 1 N N N 32.973 29.276 39.197 0.379 3.154 1.953 H3 IUP 15 IUP H31 H31 H 0 1 N N N 29.299 26.170 39.243 -1.376 -2.220 1.262 H31 IUP 16 IUP H1 H1 H 0 1 N N N 29.582 27.659 35.411 -2.574 0.574 -1.373 H1 IUP 17 IUP H7 H7 H 0 1 N N N 33.995 25.832 36.700 2.200 1.101 -0.867 H7 IUP 18 # 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 IUP N1 C2 SING N N 1 IUP N1 C6 SING N N 2 IUP C2 N3 SING N N 3 IUP C2 O11 DOUB N N 4 IUP C6 C5 SING N N 5 IUP C6 O13 DOUB N N 6 IUP N3 C4 SING N N 7 IUP C4 C5 SING N N 8 IUP C4 N9 DOUB N N 9 IUP C5 N7 SING N N 10 IUP C5 O2 SING N N 11 IUP N9 C8 SING N N 12 IUP N7 C8 SING N N 13 IUP C8 O24 DOUB N N 14 IUP O2 O3 SING N N 15 IUP O3 H3 SING N N 16 IUP N1 H1 SING N N 17 IUP N3 H31 SING N N 18 IUP N7 H7 SING N N 19 # 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 IUP SMILES ACDLabs 12.01 "O=C2N=C1NC(=O)NC(=O)C1(OO)N2" IUP InChI InChI 1.03 "InChI=1S/C5H4N4O5/c10-2-5(14-13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1" IUP InChIKey InChI 1.03 XHKXPKDICPOLRC-YFKPBYRVSA-N IUP SMILES_CANONICAL CACTVS 3.385 "OO[C@@]12NC(=O)N=C1NC(=O)NC2=O" IUP SMILES CACTVS 3.385 "OO[C]12NC(=O)N=C1NC(=O)NC2=O" IUP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C12=NC(=O)N[C@]1(C(=O)NC(=O)N2)OO" IUP SMILES "OpenEye OEToolkits" 1.7.6 "C12=NC(=O)NC1(C(=O)NC(=O)N2)OO" # 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 IUP "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-hydroperoxy-5,7-dihydro-1H-purine-2,6,8(3H)-trione" IUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-5-(dioxidanyl)-3,7-dihydropurine-2,6,8-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IUP "Create component" 2014-05-01 EBI IUP "Initial release" 2014-10-29 RCSB #