data_FS0
# 
_chem_comp.id                                    FS0 
_chem_comp.name                                  "FE2/S3 CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe2 H S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-04 
_chem_comp.pdbx_modified_date                    2018-06-08 
_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                        208.893 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FS0 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        6DJT 
_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 
FS0 FE1 FE1 FE 0 0 N N N -1.407 -3.597 -8.603  2.048  0.014  -0.365 FE1 FS0 1 
FS0 FE2 FE2 FE 0 0 N N N -2.701 -4.255 -10.930 -0.940 -0.015 0.098  FE2 FS0 2 
FS0 S1  S1  S  0 1 N N N -0.507 -4.572 -10.451 0.649  -1.514 0.384  S1  FS0 3 
FS0 S2  S2  S  0 1 N N N -3.643 -3.605 -8.958  0.621  1.510  0.395  S2  FS0 4 
FS0 S5  S3  S  0 1 N N N -2.884 -2.440 -12.376 -3.093 -0.034 -0.301 S5  FS0 5 
FS0 H1  H1  H  0 1 N N N -1.642 -2.086 -12.524 -3.403 1.274  -0.351 H1  FS0 6 
# 
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 
FS0 S5  FE2 SING N N 1 
FS0 FE2 S1  SING N N 2 
FS0 FE2 S2  SING N N 3 
FS0 S1  FE1 SING N N 4 
FS0 S2  FE1 SING N N 5 
FS0 S5  H1  SING N N 6 
# 
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 
FS0 SMILES           ACDLabs              12.01 "[Fe]1S[Fe](S1)S"                        
FS0 InChI            InChI                1.03  InChI=1S/2Fe.H2S.2S/h;;1H2;;/q;+1;;;/p-1 
FS0 InChIKey         InChI                1.03  ANRWZFUZKQVIEA-UHFFFAOYSA-M              
FS0 SMILES_CANONICAL CACTVS               3.385 "S[Fe]1S[Fe]S1"                          
FS0 SMILES           CACTVS               3.385 "S[Fe]1S[Fe]S1"                          
FS0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "S[Fe]1S[Fe]S1"                          
FS0 SMILES           "OpenEye OEToolkits" 2.0.6 "S[Fe]1S[Fe]S1"                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
FS0 "SYSTEMATIC NAME" ACDLabs              12.01 "sulfanyl(di-mu-sulfide)diiron"                            
FS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-sulfanyl-1,3-dithia-2$l^{3},4$l^{2}-diferracyclobutane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FS0 "Create component" 2018-06-04 RCSB 
FS0 "Initial release"  2018-06-13 RCSB 
#