data_FS1
# 
_chem_comp.id                                    FS1 
_chem_comp.name                                  "IRON/SULFUR CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        87.910 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FS1 
_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                  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 
FS1 FE FE FE 0 0 N N N 13.806 -0.380 2.583 ? ? ? FE FS1 1 
FS1 S1 S1 S  0 1 N N N 13.796 -1.529 4.638 ? ? ? S1 FS1 2 
# 
_chem_comp_bond.comp_id              FS1 
_chem_comp_bond.atom_id_1            FE 
_chem_comp_bond.atom_id_2            S1 
_chem_comp_bond.value_order          DOUB 
_chem_comp_bond.pdbx_aromatic_flag   N 
_chem_comp_bond.pdbx_stereo_config   N 
_chem_comp_bond.pdbx_ordinal         1 
# 
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 
FS1 SMILES           ACDLabs              10.04 [Fe]=S                    
FS1 InChI            InChI                1.02b InChI=1/Fe.S/rFeS/c1-2    
FS1 InChIKey         InChI                1.02b MBMLMWLHJBBADN-GEPLGXOGAH 
FS1 SMILES_CANONICAL CACTVS               3.341 S=[Fe]                    
FS1 SMILES           CACTVS               3.341 S=[Fe]                    
FS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S=[Fe]                    
FS1 SMILES           "OpenEye OEToolkits" 1.5.0 S=[Fe]                    
# 
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 
FS1 "SYSTEMATIC NAME" ACDLabs              10.04 thioxoiron        
FS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 sulfanylideneiron 
# 
