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 
# 
