data_OFO
# 
_chem_comp.id                                    OFO 
_chem_comp.name                                  "HYDROXY DIIRON-OXO MOIETY" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe2 H 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                        144.697 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OFO 
_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        1A7E 
_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 
OFO FE1 FE1 FE 0 0 N N N 21.944 45.048 11.891 -0.266 0.000 -1.760 FE1 OFO 1 
OFO O   O   O  0 1 N N N 20.987 46.213 12.935 1.006  0.000 -0.501 O   OFO 2 
OFO FE2 FE2 FE 0 0 N N N 19.598 45.781 14.015 0.169  0.000 1.080  FE2 OFO 3 
OFO OH  OH  O  0 1 N N N 18.761 47.693 13.352 -0.667 0.000 2.663  OH  OFO 4 
OFO HO  HO  H  0 1 N N N 19.241 48.506 13.509 0.020  0.000 3.342  HO  OFO 5 
# 
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 
OFO FE1 O   SING N N 1 
OFO O   FE2 SING N N 2 
OFO FE2 OH  SING N N 3 
OFO OH  HO  SING N N 4 
# 
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 
OFO InChI            InChI                1.02b InChI=1/2Fe.H2O.O/h;;1H2;/q;+1;;/p-1/f2Fe.HO.O/h;;1h;/q;m;-1;/rFe2HO2/c1-4-2-3/h3H 
OFO InChIKey         InChI                1.02b HLBQEWFJZLSCMX-JXIJXCNSCA                                                          
OFO SMILES_CANONICAL CACTVS               3.341 O[Fe]O[Fe]                                                                         
OFO SMILES           CACTVS               3.341 O[Fe]O[Fe]                                                                         
OFO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[Fe]O[Fe]                                                                         
OFO SMILES           "OpenEye OEToolkits" 1.5.0 O[Fe]O[Fe]                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           OFO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        hydroxyferriooxyiron 
# 
