data_SF3
# 
_chem_comp.id                                    SF3 
_chem_comp.name                                  "FE4-S3 CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-23 
_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                         FS3 
_chem_comp.formula_weight                        319.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SF3 
_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        1OA0 
_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 
SF3 FE1 FE1 FE 0 0 N N N 48.514 33.890 38.987 0.006  -0.614 -0.505 FE1 SF3 1 
SF3 FE3 FE3 FE 0 0 N N N 50.404 31.888 39.086 -2.723 -0.389 0.719  FE3 SF3 2 
SF3 FE4 FE4 FE 0 0 N N N 50.671 35.529 38.114 0.579  2.318  -0.247 FE4 SF3 3 
SF3 FE7 FE7 FE 0 0 N N N 47.784 34.962 35.236 2.881  -1.357 0.385  FE7 SF3 4 
SF3 S1  S1  S  0 1 N N N 48.385 31.738 38.178 -1.933 -1.523 -0.984 S1  SF3 5 
SF3 S2  S2  S  0 1 N N S 48.421 35.618 37.403 1.788  0.518  0.088  S2  SF3 6 
SF3 S3  S3  S  0 1 N N R 50.686 33.952 39.841 -1.151 1.078  0.285  S3  SF3 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 
SF3 FE1 S1 SING N N 1 
SF3 FE1 S2 SING N N 2 
SF3 FE1 S3 SING N N 3 
SF3 FE3 S1 SING N N 4 
SF3 FE3 S3 SING N N 5 
SF3 FE4 S2 SING N N 6 
SF3 FE4 S3 SING N N 7 
SF3 FE7 S2 SING N N 8 
# 
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 
SF3 InChI            InChI                1.02b InChI=1/4Fe.3S/rFe4S3/c1-6-3-7-2-5-4(6)7 
SF3 InChIKey         InChI                1.02b QQACTBFBZNWJMV-DXQBTJNKAZ                
SF3 SMILES_CANONICAL CACTVS               3.341 [Fe]|1|2S[Fe]S|1[Fe]S|2[Fe]              
SF3 SMILES           CACTVS               3.341 [Fe]|1|2S[Fe]S|1[Fe]S|2[Fe]              
SF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S1[Fe][S@@]2[Fe]1[S@@]([Fe]2)[Fe]        
SF3 SMILES           "OpenEye OEToolkits" 1.5.0 S1[Fe][S]2[Fe]1[S]([Fe]2)[Fe]            
# 
_pdbx_chem_comp_identifier.comp_id           SF3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        [(1S,3R)-1$l^{3},3$l^{3},5-trithia-2$l^{2},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-3-yl]iron 
# 
