data_SF4
# 
_chem_comp.id                                    SF4 
_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                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         FS4 
_chem_comp.formula_weight                        351.640 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SF4 
_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        ? 
_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 
SF4 FE1 FE1 FE 0 0 N N N 40.971 -0.019 22.669 -0.156 1.184  1.474  FE1 SF4 1 
SF4 FE2 FE2 FE 0 0 N N N 39.556 2.319  22.804 1.455  -1.182 0.289  FE2 SF4 2 
SF4 FE3 FE3 FE 0 0 N N N 42.077 2.161  23.861 0.302  0.999  -1.584 FE3 SF4 3 
SF4 FE4 FE4 FE 0 0 N N N 41.784 2.135  21.145 -1.601 -1.001 -0.180 FE4 SF4 4 
SF4 S1  S1  S  0 1 N N N 41.280 3.945  22.608 0.156  -1.184 -1.474 S1  SF4 5 
SF4 S2  S2  S  0 1 N N N 43.172 0.784  22.346 -1.455 1.182  -0.289 S2  SF4 6 
SF4 S3  S3  S  0 1 N N N 39.722 0.875  20.827 -0.302 -0.999 1.584  S3  SF4 7 
SF4 S4  S4  S  0 1 N N N 40.141 1.060  24.575 1.601  1.001  0.180  S4  SF4 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 
SF4 FE1 S2 SING N N 1  
SF4 FE1 S3 SING N N 2  
SF4 FE1 S4 SING N N 3  
SF4 FE2 S1 SING N N 4  
SF4 FE2 S3 SING N N 5  
SF4 FE2 S4 SING N N 6  
SF4 FE3 S1 SING N N 7  
SF4 FE3 S2 SING N N 8  
SF4 FE3 S4 SING N N 9  
SF4 FE4 S1 SING N N 10 
SF4 FE4 S2 SING N N 11 
SF4 FE4 S3 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 
SF4 InChI            InChI                1.02b InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4 
SF4 InChIKey         InChI                1.02b LJBDFODJNLIPKO-VKOJMFJBAC                        
SF4 SMILES_CANONICAL CACTVS               3.341 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25            
SF4 SMILES           CACTVS               3.341 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25            
SF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45           
SF4 SMILES           "OpenEye OEToolkits" 1.5.0 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45           
# 
