data_OFE # _chem_comp.id OFE _chem_comp.name "Iron(II) oxide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ferrous oxide" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2011-05-20 _chem_comp.pdbx_modified_date 2026-09-16 _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 71.844 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OFE _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 2YJJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _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 OFE FE FE FE ? 0 N N N N N N 4.412 -0.292 53.716 3.800 -0.225 53.357 FE OFE 1 OFE O O O -2 1 N N N N N N 4.395 -0.253 51.482 5.007 -0.320 51.841 O OFE 2 # _chem_comp_bond.comp_id OFE _chem_comp_bond.atom_id_1 FE _chem_comp_bond.atom_id_2 O _chem_comp_bond.value_order DOUB _chem_comp_bond.pdbx_aromatic_flag N _chem_comp_bond.pdbx_stereo_config N _chem_comp_bond.pdbx_ordinal 1 _chem_comp_bond.pdbx_metal_coordination_flag Y _chem_comp_bond.pdbx_metal_pi_flag 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 OFE SMILES ACDLabs 12.01 "[Fe]=O" OFE SMILES_CANONICAL CACTVS 3.370 "O=[Fe]" OFE SMILES CACTVS 3.370 "O=[Fe]" OFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "O=[Fe]" OFE SMILES "OpenEye OEToolkits" 1.7.2 "O=[Fe]" OFE InChI InChI 1.03 InChI=1S/Fe.O OFE InChIKey InChI 1.03 UQSXHKLRYXJYBZ-UHFFFAOYSA-N # 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 OFE "SYSTEMATIC NAME" ACDLabs 12.01 oxoiron OFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 oxidanylideneiron # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OFE _pdbx_chem_comp_synonyms.name "ferrous oxide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # 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 1 OFE FE 5 "square pyramid" "square pyramidal" SPY FindGeo 1 OFE FE 5 square-pyramid "square pyramidal" SQP MetalCoord 2 OFE FE 5 trigonal-bipyramid "trigonal bipyramidal" TBP MetalCoord # 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 1 1 OFE FE "@SQP{Fe,O,O,O,O,N}" MetalCoord 2 1 OFE FE "@SQP{Fe,N,O,O,O,O}" MetalCoord 3 2 OFE FE "@TBP{Fe,N,O,O,O,O}" MetalCoord # 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 OFE ASP None "Metal coordination" "Any position" FE OD1 ? ? "Amino-acid side chain" 2 OFE ASP None "Metal coordination" "Any position" FE OD2 ? ? "Amino-acid side chain" 3 OFE GLU None "Metal coordination" "Any position" FE OE2 ? ? "Amino-acid side chain" 4 OFE HIS None "Metal coordination" "Any position" FE 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 OFE "Create component" 2011-05-20 EBI OFE "Modify descriptor" 2011-06-04 RCSB OFE "Modify synonyms" 2021-03-01 PDBE OFE "Other modification" 2026-07-17 RCSB OFE "Other modification" 2026-07-31 RCSB OFE "Other modification" 2026-09-16 RCSB #