data_FES
#

_chem_comp.id                                   FES
_chem_comp.name                                 "FE2/S2 (INORGANIC) CLUSTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Fe2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2011-06-04
_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                       175.820
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FES
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1CZP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
FES  FE1  FE1  FE  0  0  N  N  N  16.237  5.409  27.398   0.000  -0.213  -1.531  FE1  FES  1  
FES  FE2  FE2  FE  0  0  N  N  N  16.361  2.666  27.488   0.000  -0.213   1.531  FE2  FES  2  
FES  S1   S1   S   0  1  N  N  N  17.422  4.079  28.829   1.461   0.372   0.000  S1   FES  3  
FES  S2   S2   S   0  1  N  N  N  15.380  3.919  25.972  -1.461   0.372   0.000  S2   FES  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
FES  FE1  S1  SING  N  N  1  
FES  FE1  S2  SING  N  N  2  
FES  FE2  S1  SING  N  N  3  
FES  FE2  S2  SING  N  N  4  
#   #
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
FES  SMILES            ACDLabs               10.04  "[Fe]1S[Fe]S1"               
FES  SMILES_CANONICAL  CACTVS                3.341  S1[Fe]S[Fe]1                 
FES  SMILES            CACTVS                3.341  S1[Fe]S[Fe]1                 
FES  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  S1[Fe]S[Fe]1                 
FES  SMILES            "OpenEye OEToolkits"  1.5.0  S1[Fe]S[Fe]1                 
FES  InChI             InChI                 1.03   InChI=1S/2Fe.2S              
FES  InChIKey          InChI                 1.03   NIXDOXVAJZFRNF-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
FES  "SYSTEMATIC NAME"  ACDLabs               10.04  di-mu-sulfidediiron  
FES  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FES  "Create component"   1999-07-08  RCSB  
FES  "Modify descriptor"  2011-06-04  RCSB  
##