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 ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-07-31 _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 MetalCoord _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 _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 -1 0 N N N N N N 18.788 48.107 13.072 18.758 48.083 13.204 CL CFO 1 CFO FE2 FE2 FE ? 0 N N N N N N 19.557 45.982 13.828 19.568 46.036 13.834 FE2 CFO 2 CFO O O O -2 1 N N N N N N 21.137 46.180 12.994 21.260 46.208 12.943 O CFO 3 CFO FE1 FE1 FE ? 0 N N N N N N 21.925 45.040 11.833 21.973 45.008 11.823 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag CFO CL FE2 SING N N 1 Y N CFO FE2 O SING N N 2 Y N CFO O FE1 SING N N 3 Y N # 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 # _pdbx_chem_comp_identifier.comp_id CFO _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 chloro-ferriooxy-iron # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 CFO FE1 6 octahedron octahedral OCT FindGeo 3AGT 1 CFO FE1 6 octahedral octahedral OCT MetalCoord 3AGT 2 CFO FE2 6 octahedron octahedral OCT FindGeo 3AGT 2 CFO FE2 6 octahedral octahedral OCT MetalCoord 3AGT # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 CFO FE1 "@OCT{Fe,N,N,O,O,N,O}" MetalCoord 3AGT 2 2 CFO FE2 "@OCT{Fe,Cl,N,O,O,N,O}" MetalCoord 3AGT # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 CFO ASP None "Metal coordination" "Any position" FE1 OD1 ? ? "Amino-acid side chain" 2 CFO ASP None "Metal coordination" "Any position" FE2 OD2 ? ? "Amino-acid side chain" 3 CFO GLU None "Metal coordination" "Any position" FE1 OE1 ? ? "Amino-acid side chain" 4 CFO GLU None "Metal coordination" "Any position" FE2 OE2 ? ? "Amino-acid side chain" 5 CFO HIS None "Metal coordination" "Any position" FE1 NE2 ? ? "Amino-acid side chain" 6 CFO HIS None "Metal coordination" "Any position" FE2 NE2 ? ? "Amino-acid side chain" # 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 CFO "Other modification" 2026-07-17 RCSB CFO "Other modification" 2026-07-31 RCSB #