data_8JU
#

_chem_comp.id                                   8JU
_chem_comp.name                                 "FE4-S4-O CLUSTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Fe4 O S4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-07-20
_chem_comp.pdbx_modified_date                   2018-06-22
_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                       367.639
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8JU
_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       5XVD
_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
8JU  S2   S1   S   0  1  N  N  N  87.413  -7.244  -9.027  ?  ?  ?  S2   8JU  1  
8JU  FE2  FE1  FE  0  0  N  N  N  89.765  -7.254  -8.924  ?  ?  ?  FE2  8JU  2  
8JU  FE3  FE2  FE  0  0  N  N  N  88.173  -7.636  -6.938  ?  ?  ?  FE3  8JU  3  
8JU  S3   S2   S   0  1  N  N  N  90.414  -7.949  -6.975  ?  ?  ?  S3   8JU  4  
8JU  FE1  FE3  FE  0  0  N  N  N  87.495  -5.362  -7.727  ?  ?  ?  FE1  8JU  5  
8JU  S4   S3   S   0  1  N  N  N  87.618  -5.951  -5.599  ?  ?  ?  S4   8JU  6  
8JU  S1   S4   S   0  1  N  N  N  88.853  -3.628  -8.056  ?  ?  ?  S1   8JU  7  
8JU  FE4  FE4  FE  0  0  N  N  N  90.662  -4.317  -7.872  ?  ?  ?  FE4  8JU  8  
8JU  O    O1   O   0  1  N  N  N  90.831  -5.690  -8.990  ?  ?  ?  O    8JU  9  
#   #
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
8JU  S2   FE2  SING  N  N   1  
8JU  S2   FE3  SING  N  N   2  
8JU  S2   FE1  SING  N  N   3  
8JU  FE2  S3   SING  N  N   4  
8JU  FE2  O    SING  N  N   5  
8JU  FE3  S3   SING  N  N   6  
8JU  FE3  S4   SING  N  N   7  
8JU  FE1  S4   SING  N  N   8  
8JU  FE1  S1   SING  N  N   9  
8JU  S1   FE4  SING  N  N  10  
8JU  FE4  O    SING  N  N  11  
#   #
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
8JU  InChI             InChI                 1.03   InChI=1S/4Fe.O.4S  
8JU  InChIKey          InChI                 1.03   RAQKYMZLKKCSFU-UHFFFAOYSA-N  
8JU  SMILES_CANONICAL  CACTVS                3.385  "O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2"  
8JU  SMILES            CACTVS                3.385  "O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2"  
8JU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3  
8JU  SMILES            "OpenEye OEToolkits"  2.0.6  O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8JU  "Create component"  2017-07-20  RCSB  
8JU  "Initial release"   2018-06-27  RCSB  
##
