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 
# 
