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"  
