data_FS2
# 
_chem_comp.id                                    FS2 
_chem_comp.name                                  "FE-S-O HYBRID CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        335.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FS2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
FS2 FE5 FE5 FE 0 0 N N N 20.591 19.558 23.917 20.591 19.558 23.917 FE5 FS2 1 
FS2 FE6 FE6 FE 0 0 N N N 20.745 22.214 24.458 20.745 22.214 24.458 FE6 FS2 2 
FS2 FE7 FE7 FE 0 0 N N N 17.259 18.635 24.994 17.259 18.635 24.994 FE7 FS2 3 
FS2 FE8 FE8 FE 0 0 N N N 19.536 20.594 26.854 19.536 20.594 26.854 FE8 FS2 4 
FS2 S5  S5  S  0 1 N N N 20.035 21.327 22.602 20.035 21.327 22.602 S5  FS2 5 
FS2 S6  S6  S  0 1 N N N 21.678 20.575 25.697 21.678 20.575 25.697 S6  FS2 6 
FS2 O8  O8  O  0 1 N N N 18.965 22.342 25.506 18.965 22.342 25.506 O8  FS2 7 
FS2 O9  O9  O  0 1 N N N 17.717 19.990 26.573 17.717 19.990 26.573 O9  FS2 8 
FS2 O1  O1  O  0 1 N N N ?      ?      ?      0.000  0.000  0.000  O1  FS2 9 
# 
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 
FS2 FE5 FE6 SING N N 1  
FS2 FE5 S5  SING N N 2  
FS2 FE5 S6  SING N N 3  
FS2 FE5 O1  SING N N 4  
FS2 FE6 FE8 SING N N 5  
FS2 FE6 S5  SING N N 6  
FS2 FE6 S6  SING N N 7  
FS2 FE6 O8  SING N N 8  
FS2 FE7 O9  SING N N 9  
FS2 FE7 O1  SING N N 10 
FS2 FE8 S6  SING N N 11 
FS2 FE8 O8  SING N N 12 
FS2 FE8 O9  SING N N 13 
FS2 FE8 O1  SING N N 14 
# 
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 
FS2 InChI            InChI                1.02b InChI=1/4Fe.3O.2S/rFe4O3S2/c1-5-4-3(6-4)2(8-3,7(1)4)9(3)4 
FS2 InChIKey         InChI                1.02b DEAINXNPDRNZAH-GCCQGGTBAH                                 
FS2 SMILES_CANONICAL CACTVS               3.341 O1[Fe]O2|[Fe]|34S[Fe]|56|3O[Fe]12|5|S46                   
FS2 SMILES           CACTVS               3.341 O1[Fe]O2|[Fe]|34S[Fe]|56|3O[Fe]12|5|S46                   
FS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O1[Fe][O@]2[Fe]134O[Fe]356[S@@]4[Fe@]52S6                 
FS2 SMILES           "OpenEye OEToolkits" 1.5.0 O1[Fe]O2[Fe]134O[Fe]356[S]4[Fe]52S6                       
# 
