data_OF2
# 
_chem_comp.id                                    OF2 
_chem_comp.name                                  "2 FERRIC ION, 1 BRIDGING OXYGEN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Fe2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    6 
_chem_comp.pdbx_initial_date                     2001-12-10 
_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                        127.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OF2 
_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        1KGN 
_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 
OF2 FE1 FE1 FE 3 0 N N N 9.817 10.285 64.559 -1.437 0.134  0.000 FE1 OF2 1 
OF2 FE2 FE2 FE 3 0 N N N 8.263 7.181  64.579 1.437  0.134  0.000 FE2 OF2 2 
OF2 O1  O1  O  0 1 N N N 9.875 8.309  63.959 0.000  -0.934 0.000 O1  OF2 3 
# 
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 
OF2 FE1 O1 SING N N 1 
OF2 FE2 O1 SING N N 2 
# 
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 
OF2 InChI            InChI                1.02b InChI=1/2Fe.O/q2*+3;/rFe2O/c1-3-2/q+6 
OF2 InChIKey         InChI                1.02b PNEJPKDVTTUZDF-XKASHAQCAK             
OF2 SMILES_CANONICAL CACTVS               3.341 [Fe+3]O[Fe+3]                         
OF2 SMILES           CACTVS               3.341 [Fe+3]O[Fe+3]                         
OF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O([Fe+3])[Fe+3]                       
OF2 SMILES           "OpenEye OEToolkits" 1.5.0 O([Fe+3])[Fe+3]                       
# 
