data_FS4
# 
_chem_comp.id                                    FS4 
_chem_comp.name                                  "IRON/SULFUR CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe4 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                      SF4 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        351.640 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FS4 
_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 
FS4 FE1 FE1 FE 0 0 N N N 34.552 29.625 67.053 ? ? ? FE1 FS4 1 
FS4 FE2 FE2 FE 0 0 N N N 35.643 31.713 65.790 ? ? ? FE2 FS4 2 
FS4 FE3 FE3 FE 0 0 N N N 37.213 30.143 67.270 ? ? ? FE3 FS4 3 
FS4 FE4 FE4 FE 0 0 N N N 35.346 31.841 68.685 ? ? ? FE4 FS4 4 
FS4 S1  S1  S  0 1 N N N 33.682 31.770 67.031 ? ? ? S1  FS4 5 
FS4 S2  S2  S  0 1 N N N 36.098 29.487 65.382 ? ? ? S2  FS4 6 
FS4 S3  S3  S  0 1 N N N 35.774 29.514 69.006 ? ? ? S3  FS4 7 
FS4 S4  S4  S  0 1 N N N 37.145 32.492 67.320 ? ? ? S4  FS4 8 
# 
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 
FS4 FE1 FE2 SING N N 1  
FS4 FE1 FE3 SING N N 2  
FS4 FE1 FE4 SING N N 3  
FS4 FE1 S1  SING N N 4  
FS4 FE1 S2  SING N N 5  
FS4 FE1 S3  SING N N 6  
FS4 FE2 FE3 SING N N 7  
FS4 FE2 FE4 SING N N 8  
FS4 FE2 S1  SING N N 9  
FS4 FE2 S2  SING N N 10 
FS4 FE2 S4  SING N N 11 
FS4 FE3 FE4 SING N N 12 
FS4 FE3 S2  SING N N 13 
FS4 FE3 S3  SING N N 14 
FS4 FE3 S4  SING N N 15 
FS4 FE4 S1  SING N N 16 
FS4 FE4 S3  SING N N 17 
FS4 FE4 S4  SING N N 18 
# 
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 
FS4 InChI            InChI                1.02b InChI=1/4Fe.4S/rFe4S4/c5-1-2(5)3(1,5)4(1,2,6(1)2,7(1)3)8(2)3           
FS4 InChIKey         InChI                1.02b LJBDFODJNLIPKO-OPQUVCQLAW                                              
FS4 SMILES_CANONICAL CACTVS               3.341 [Fe]1|2|3|4|5|[Fe]|6|78|9|S1[Fe]|%10%11|2|6S|3[Fe]|4|7|%10(S|58)S|9%11 
FS4 SMILES           CACTVS               3.341 [Fe]1|2|3|4|5|[Fe]|6|78|9|S1[Fe]|%10%11|2|6S|3[Fe]|4|7|%10(S|58)S|9%11 
FS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [S]12[Fe]3456[Fe]1789[Fe]2312[Fe]47([S]58)([S]61)[S]92                 
FS4 SMILES           "OpenEye OEToolkits" 1.5.0 [S]12[Fe]3456[Fe]1789[Fe]2312[Fe]47([S]58)([S]61)[S]92                 
# 
