data_PEO
# 
_chem_comp.id                                    PEO 
_chem_comp.name                                  "HYDROGEN PEROXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        34.015 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PEO 
_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        1D6Z 
_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 
PEO O1  O1  O 0 1 N N N 47.411 41.524 13.051 -0.077 0.000 0.730  O1  PEO 1 
PEO O2  O2  O 0 1 N N N 46.878 41.592 11.921 0.077  0.000 -0.730 O2  PEO 2 
PEO HO1 HO1 H 0 1 N N N 47.497 41.125 12.193 0.813  0.000 1.106  HO1 PEO 3 
PEO HO2 HO2 H 0 1 N N N 46.791 41.990 12.778 -0.813 0.000 -1.106 HO2 PEO 4 
# 
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 
PEO O1 O2  SING N N 1 
PEO O1 HO1 SING N N 2 
PEO O2 HO2 SING N N 3 
# 
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 
PEO SMILES           ACDLabs              10.04 OO                        
PEO InChI            InChI                1.02b InChI=1/H2O2/c1-2/h1-2H   
PEO InChIKey         InChI                1.02b MHAJPDPJQMAIIY-UHFFFAOYAL 
PEO SMILES_CANONICAL CACTVS               3.341 OO                        
PEO SMILES           CACTVS               3.341 OO                        
PEO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 OO                        
PEO SMILES           "OpenEye OEToolkits" 1.5.0 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 
PEO "SYSTEMATIC NAME" ACDLabs              10.04 "hydrogen peroxide" 
PEO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hydrogen peroxide" 
# 
