data_FSF
#

_chem_comp.id                                   FSF
_chem_comp.name                                 "4FE-2S-O HYBRID CLUSTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Fe4 O S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2001-10-04
_chem_comp.pdbx_modified_date                   2021-03-29
_chem_comp.pdbx_ambiguous_flag                  Y
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       303.509
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FSF
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       1GN9
_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
FSF  FE5  FE5  FE  0  0  N  N  N  48.101  33.362  38.350  ?  ?  ?  FE5  FSF  1  
FSF  FE6  FE6  FE  0  0  N  N  N  50.060  31.296  38.138  ?  ?  ?  FE6  FSF  2  
FSF  FE7  FE7  FE  0  0  N  N  N  47.880  34.525  34.840  ?  ?  ?  FE7  FSF  3  
FSF  FE8  FE8  FE  0  0  N  N  N  50.837  34.032  36.089  ?  ?  ?  FE8  FSF  4  
FSF  O10  O10  O   0  1  N  N  N  47.995  34.814  37.003  ?  ?  ?  O10  FSF  5  
FSF  S5   S5   S   0  1  N  N  N  47.849  31.118  38.098  ?  ?  ?  S5   FSF  6  
FSF  S6   S6   S   0  1  N  N  N  50.433  33.448  38.551  ?  ?  ?  S6   FSF  7  
#   #
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
FSF  FE5  FE6  SING  N  N  1  
FSF  FE5  O10  SING  N  N  2  
FSF  FE5  S5   SING  N  N  3  
FSF  FE5  S6   SING  N  N  4  
FSF  FE6  S5   SING  N  N  5  
FSF  FE6  S6   SING  N  N  6  
FSF  FE7  FE8  SING  N  N  7  
FSF  FE7  O10  SING  N  N  8  
FSF  FE8  S6   SING  N  N  9  
#   #
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
FSF  InChI             InChI                 1.02b  "InChI=1/4Fe.O.2S/rFe4OS2/c1-2-7-3-4(7,5-1)6-3"  
FSF  InChIKey          InChI                 1.02b  ANJSROJJSKUDEH-RDKWERHRAJ  
FSF  SMILES_CANONICAL  CACTVS                3.341  "[Fe]|1|2S[Fe]3|1O[Fe][Fe]S|23"  
FSF  SMILES            CACTVS                3.341  "[Fe]|1|2S[Fe]3|1O[Fe][Fe]S|23"  
FSF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  O1[Fe][Fe][S@]2[Fe@]13[Fe]2S3  
FSF  SMILES            "OpenEye OEToolkits"  1.5.0  O1[Fe][Fe][S]2[Fe]13[Fe]2S3  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FSF  "Create component"    2007-08-17  PDBE  
FSF  "Initial release"     2008-10-15  RCSB  
FSF  "Other modification"  2009-03-13  PDBE  
FSF  "Obsolete component"  2021-03-29  PDBE  
##
