data_CFO
# 
_chem_comp.id                                    CFO 
_chem_comp.name                                  "CHLORO DIIRON-OXO MOIETY" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Cl Fe2 O" 
_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                    2011-06-04 
_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                        163.142 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CFO 
_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        1A7D 
_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 
CFO CL  CL  CL 0 0 N N N 18.788 48.107 13.072 0.438  0.000 -2.676 CL  CFO 1 
CFO FE2 FE2 FE 0 0 N N N 19.557 45.982 13.828 -0.359 0.000 -0.680 FE2 CFO 2 
CFO O   O   O  0 1 N N N 21.137 46.180 12.994 -1.024 0.000 0.981  O   CFO 3 
CFO FE1 FE1 FE 0 0 N N N 21.925 45.040 11.833 0.375  0.000 2.098  FE1 CFO 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 
CFO CL  FE2 SING N N 1 
CFO FE2 O   SING N N 2 
CFO O   FE1 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 
CFO SMILES_CANONICAL CACTVS               3.341 "Cl[Fe]O[Fe]"                        
CFO SMILES           CACTVS               3.341 "Cl[Fe]O[Fe]"                        
CFO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "O([Fe])[Fe]Cl"                      
CFO SMILES           "OpenEye OEToolkits" 1.5.0 "O([Fe])[Fe]Cl"                      
CFO InChI            InChI                1.03  InChI=1S/ClH.2Fe.O/h1H;;;/q;;+1;/p-1 
CFO InChIKey         InChI                1.03  KBTPJIQAZMMQJH-UHFFFAOYSA-M          
# 
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 
CFO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 chloro-ferriooxy-iron 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CFO "Create component"  1999-07-08 RCSB 
CFO "Modify descriptor" 2011-06-04 RCSB 
# 
