data_3OF
# 
_chem_comp.id                                    3OF 
_chem_comp.name                                  "HYDRATED FE (III) ION, 2 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe H4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2005-01-31 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        91.876 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3OF 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
3OF FE   FE   FE 3 0 N N N 5.036 9.666  48.694 0.000  0.378  0.000 FE   3OF 1 
3OF O1   O1   O  0 1 N N N 4.303 10.568 47.262 -1.462 -0.656 0.000 O1   3OF 2 
3OF O2   O2   O  0 1 N N N 3.365 10.804 49.634 1.462  -0.656 0.000 O2   3OF 3 
3OF HO11 1HO1 H  0 0 N N N 4.889 10.508 46.517 ?      ?      ?     HO11 3OF 4 
3OF HO12 2HO1 H  0 0 N N N 4.177 11.481 47.493 -2.224 -0.061 0.000 HO12 3OF 5 
3OF HO21 1HO2 H  0 0 N N N 3.253 11.633 49.183 ?      ?      ?     HO21 3OF 6 
3OF HO22 2HO2 H  0 0 N N N 3.566 10.966 50.548 2.224  -0.061 0.000 HO22 3OF 7 
# 
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 
3OF FE O1   SING N N 1 
3OF FE O2   SING N N 2 
3OF O1 HO11 SING N N 3 
3OF O1 HO12 SING N N 4 
3OF O2 HO21 SING N N 5 
3OF O2 HO22 SING N N 6 
# 
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 
3OF InChI            InChI                1.02b InChI=1/Fe.2H2O/h;2*1H2/q+3;;/rFeH4O2/c2-1-3/h2-3H2/q+3 
3OF InChIKey         InChI                1.02b SZDOSDXWAOBQFH-SWXSXKEPAZ                               
3OF SMILES_CANONICAL CACTVS               3.341 "O|[Fe+3]|O"                                            
3OF SMILES           CACTVS               3.341 "O|[Fe+3]|O"                                            
3OF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[OH2][Fe+3][OH2]"                                      
3OF SMILES           "OpenEye OEToolkits" 1.5.0 "[OH2][Fe+3][OH2]"                                      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3OF "Create component" 2005-01-31 RCSB 
# 
