data_F4S
#

_chem_comp.id                                   F4S
_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                        T-CLUSTER
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-04-14
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       319.575
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F4S
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       3RGW
_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
F4S  S1   S1   S   0  1  N  N  N  11.471  -0.557  19.033  ?  ?  ?  S1   F4S  1  
F4S  FE1  FE1  FE  0  0  N  N  N  11.619  -1.857  17.156  ?  ?  ?  FE1  F4S  2  
F4S  S2   S2   S   0  1  N  N  N  13.752  -1.650  16.420  ?  ?  ?  S2   F4S  3  
F4S  FE2  FE2  FE  0  0  N  N  N  13.630  -1.176  18.647  ?  ?  ?  FE2  F4S  4  
F4S  S3   S3   S   0  1  N  N  N  13.749  -3.240  19.581  ?  ?  ?  S3   F4S  5  
F4S  FE3  FE3  FE  0  0  N  N  N  14.768  -3.375  17.536  ?  ?  ?  FE3  F4S  6  
F4S  FE4  FE4  FE  0  0  N  N  N  11.489  -2.746  19.668  ?  ?  ?  FE4  F4S  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
F4S  S1   FE1  SING  N  N  1  
F4S  S1   FE2  SING  N  N  2  
F4S  S1   FE4  SING  N  N  3  
F4S  FE1  S2   SING  N  N  4  
F4S  S2   FE2  SING  N  N  5  
F4S  S2   FE3  SING  N  N  6  
F4S  FE2  S3   SING  N  N  7  
F4S  S3   FE3  SING  N  N  8  
F4S  S3   FE4  SING  N  N  9  
#   #
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
F4S  SMILES_CANONICAL  CACTVS                3.370  "[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3"  
F4S  SMILES            CACTVS                3.370  "[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3"  
F4S  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3"  
F4S  SMILES            "OpenEye OEToolkits"  1.7.2  "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3"  
F4S  InChI             InChI                 1.03   InChI=1S/4Fe.3S  
F4S  InChIKey          InChI                 1.03   QQACTBFBZNWJMV-UHFFFAOYSA-N  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
F4S  "Create component"   2011-04-14  RCSB  
F4S  "Modify synonyms"    2011-05-21  RCSB  
F4S  "Modify descriptor"  2011-06-04  RCSB  
F4S  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     F4S
_pdbx_chem_comp_synonyms.name        T-CLUSTER
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##