data_FFE # _chem_comp.id FFE _chem_comp.name "[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe3 H11 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-02 _chem_comp.pdbx_modified_date 2018-03-02 _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 386.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5N5Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FFE O01 O1 O 0 1 N N N 24.470 38.384 41.854 -4.691 -0.052 -1.012 O01 FFE 1 FFE FE1 FE1 FE 0 0 N N N 25.859 36.958 41.081 -3.132 -0.016 -0.132 FE1 FFE 2 FFE O03 O2 O 0 1 N N N 25.609 34.864 40.711 -3.115 0.047 1.657 O03 FFE 3 FFE O05 O3 O 0 1 N N N 25.861 35.897 42.928 -3.138 1.773 -0.195 O05 FFE 4 FFE O06 O4 O 0 1 N N N 24.336 37.424 39.652 -3.127 -1.805 -0.069 O06 FFE 5 FFE O07 O5 O 0 1 N N N 27.541 38.086 41.789 -1.591 -0.044 -1.041 O07 FFE 6 FFE FE2 FE2 FE 0 0 N N N 28.953 36.833 42.807 -0.133 -0.003 -0.004 FE2 FFE 7 FFE O09 O6 O 0 1 N N N 28.314 34.797 42.897 -0.140 1.494 0.978 O09 FFE 8 FFE O10 O7 O 0 1 N N N 29.155 37.524 44.822 -0.132 -1.427 1.080 O10 FFE 9 FFE O11 O8 O 0 1 N N N 30.873 36.931 41.860 1.332 -0.035 -1.032 O11 FFE 10 FFE FE3 FE3 FE 0 0 N N N 32.381 36.222 43.207 2.868 0.002 -0.113 FE3 FFE 11 FFE O13 O9 O 0 1 N N N 33.801 37.647 42.505 3.522 -1.299 -1.154 O13 FFE 12 FFE O14 O10 O 0 1 N N N 31.399 34.599 42.224 2.214 1.303 0.928 O14 FFE 13 FFE O15 O11 O 0 1 N N N 32.268 35.246 45.100 4.403 0.039 0.806 O15 FFE 14 FFE O16 O12 O 0 1 N N N 31.710 37.562 44.729 3.514 1.231 -1.243 O16 FFE 15 FFE O17 O13 O 0 1 N N N 34.285 35.317 42.881 2.221 -1.227 1.016 O17 FFE 16 FFE H1 H1 H 0 1 N N N 24.719 38.622 42.739 -5.468 -0.034 -0.436 H1 FFE 17 FFE H2 H2 H 0 1 N N N 26.211 34.371 41.257 -3.114 0.943 2.019 H2 FFE 18 FFE H3 H3 H 0 1 N N N 26.739 35.893 43.291 -3.900 2.179 0.240 H3 FFE 19 FFE H4 H4 H 0 1 N N N 24.224 38.366 39.604 -3.134 -2.229 -0.938 H4 FFE 20 FFE H5 H5 H 0 1 N N N 28.967 34.280 43.354 -0.141 2.307 0.454 H5 FFE 21 FFE H6 H6 H 0 1 N N N 29.779 36.976 45.284 -0.128 -2.275 0.615 H6 FFE 22 FFE H7 H7 H 0 1 N N N 34.619 37.538 42.976 4.427 -1.143 -1.456 H7 FFE 23 FFE H8 H8 H 0 1 N N N 31.770 33.777 42.522 1.760 2.005 0.442 H8 FFE 24 FFE H9 H9 H 0 1 N N N 33.145 35.073 45.420 4.743 -0.836 1.039 H9 FFE 25 FFE H10 H10 H 0 1 N N N 32.246 37.454 45.506 3.964 1.968 -0.807 H10 FFE 26 FFE H11 H11 H 0 1 N N N 34.693 35.127 43.718 2.843 -1.938 1.222 H11 FFE 27 # 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 FFE O06 FE1 SING N N 1 FFE O03 FE1 SING N N 2 FFE FE1 O07 SING N N 3 FFE FE1 O01 SING N N 4 FFE FE1 O05 SING N N 5 FFE O07 FE2 SING N N 6 FFE O11 FE2 SING N N 7 FFE O11 FE3 SING N N 8 FFE O14 FE3 SING N N 9 FFE O13 FE3 SING N N 10 FFE FE2 O09 SING N N 11 FFE FE2 O10 SING N N 12 FFE O17 FE3 SING N N 13 FFE FE3 O16 SING N N 14 FFE FE3 O15 SING N N 15 FFE O01 H1 SING N N 16 FFE O03 H2 SING N N 17 FFE O05 H3 SING N N 18 FFE O06 H4 SING N N 19 FFE O09 H5 SING N N 20 FFE O10 H6 SING N N 21 FFE O13 H7 SING N N 22 FFE O14 H8 SING N N 23 FFE O15 H9 SING N N 24 FFE O16 H10 SING N N 25 FFE O17 H11 SING N N 26 # 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 FFE InChI InChI 1.03 InChI=1S/3Fe.11H2O.2O/h;;;11*1H2;;/q+2;+4;+5;;;;;;;;;;;;;/p-11 FFE InChIKey InChI 1.03 WDCOXZGBZIBJBW-UHFFFAOYSA-C FFE SMILES_CANONICAL CACTVS 3.385 "O[Fe@](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O" FFE SMILES CACTVS 3.385 "O[Fe](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O" FFE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "O[Fe](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O" FFE SMILES "OpenEye OEToolkits" 2.0.6 "O[Fe](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O" # 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 FFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)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 FFE "Create component" 2017-03-02 EBI FFE "Initial release" 2018-03-07 RCSB #