data_FS3
# 
_chem_comp.id                                    FS3 
_chem_comp.name                                  "FE3-S4 CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe3 S4" 
_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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      F3S 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        295.795 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FS3 
_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   Y 
_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 
FS3 FE1 FE1 FE 0 0 N N N 15.468 14.090 20.997 ? ? ? FE1 FS3 1 
FS3 FE2 FE2 FE 0 0 N N N 14.701 16.613 20.420 ? ? ? FE2 FS3 2 
FS3 FE3 FE3 FE 0 0 N N N 17.130 16.142 21.338 ? ? ? FE3 FS3 3 
FS3 S1  S1  S  0 1 N N N 15.824 17.852 21.921 ? ? ? S1  FS3 4 
FS3 S2  S2  S  0 1 N N N 16.878 14.420 22.702 ? ? ? S2  FS3 5 
FS3 S3  S3  S  0 1 N N N 13.524 15.000 21.419 ? ? ? S3  FS3 6 
FS3 S4  S4  S  0 1 N N N 16.298 15.382 19.345 ? ? ? S4  FS3 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 
FS3 FE1 FE2 SING N N 1  
FS3 FE1 FE3 SING N N 2  
FS3 FE1 S1  SING N N 3  
FS3 FE1 S2  SING N N 4  
FS3 FE1 S3  SING N N 5  
FS3 FE2 FE3 SING N N 6  
FS3 FE2 S1  SING N N 7  
FS3 FE2 S2  SING N N 8  
FS3 FE2 S4  SING N N 9  
FS3 FE3 S2  SING N N 10 
FS3 FE3 S3  SING N N 11 
FS3 FE3 S4  SING N N 12 
# 
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 
FS3 InChI            InChI                1.02b InChI=1/3Fe.4S/rFe3S4/c4-1-2(4)3(1,5-1,6-2)7(1)2 
FS3 InChIKey         InChI                1.02b FCXHZBQOKRZXKS-ATNAIZIRAP                        
FS3 SMILES_CANONICAL CACTVS               3.341 S1[Fe]|2|3|4S[Fe]|56|2S[Fe]1|3|5S|46             
FS3 SMILES           CACTVS               3.341 S1[Fe]|2|3|4S[Fe]|56|2S[Fe]1|3|5S|46             
FS3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S1[Fe]234[Fe]156[S]2[Fe]35(S4)S6                 
FS3 SMILES           "OpenEye OEToolkits" 1.5.0 S1[Fe]234[Fe]156[S]2[Fe]35(S4)S6                 
# 
