data_OF3
# 
_chem_comp.id                                    OF3 
_chem_comp.name                                  "FERRIC ION, 1 WATER COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Fe H2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2000-03-01 
_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                        73.860 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OF3 
_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        1EIL 
_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 
OF3 FE   FE   FE 3 0 N N N 18.286 23.478 15.772 -0.422 0.003  0.000 FE   OF3 1 
OF3 O1   O1   O  0 1 N N N 19.258 22.520 17.232 1.367  -0.063 0.000 O1   OF3 2 
OF3 HO11 1HO1 H  0 0 N N N 18.983 21.933 16.538 ?      ?      ?     HO11 OF3 3 
OF3 HO12 2HO1 H  0 0 N N N 20.149 22.680 17.520 1.680  0.852  0.000 HO12 OF3 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 
OF3 FE O1   SING N N 1 
OF3 O1 HO11 SING N N 2 
OF3 O1 HO12 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 
OF3 InChI            InChI                1.02b InChI=1/Fe.H2O/h;1H2/q+3;/rFeH2O/c1-2/h2H2/q+3 
OF3 InChIKey         InChI                1.02b NJWYTAHMQKIIQQ-HKNNVPFLAS                      
OF3 SMILES_CANONICAL CACTVS               3.341 O|[Fe+3]                                       
OF3 SMILES           CACTVS               3.341 O|[Fe+3]                                       
OF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Fe+3]                                    
OF3 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Fe+3]                                    
# 
