data_ER2
# 
_chem_comp.id                                    ER2 
_chem_comp.name                                  Fe4S4 
_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                     2018-04-10 
_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                        351.640 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ER2 
_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        6G94 
_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 
ER2 S3  S1  S  0 1 N N N 24.685 -18.490 -30.970 24.685 -18.490 -30.970 S3  ER2 1 
ER2 FE3 FE1 FE 0 0 N N N 24.816 -20.184 -32.485 24.816 -20.184 -32.485 FE3 ER2 2 
ER2 FE4 FE2 FE 0 0 N N N 26.823 -17.832 -30.406 26.823 -17.832 -30.406 FE4 ER2 3 
ER2 S4  S2  S  0 1 N N N 28.002 -18.235 -32.296 28.002 -18.235 -32.296 S4  ER2 4 
ER2 S1  S3  S  0 1 N N N 27.546 -19.425 -28.881 27.546 -19.425 -28.881 S1  ER2 5 
ER2 FE1 FE3 FE 0 0 N N N 28.132 -20.085 -30.999 28.132 -20.085 -30.999 FE1 ER2 6 
ER2 FE2 FE4 FE 0 0 N N N 25.715 -20.286 -29.971 25.715 -20.286 -29.971 FE2 ER2 7 
ER2 S2  S4  S  0 1 N N N 26.534 -21.499 -31.746 26.534 -21.499 -31.746 S2  ER2 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 
ER2 S3  FE3 SING N N 1  
ER2 S3  FE4 SING N N 2  
ER2 S3  FE2 SING N N 3  
ER2 FE3 S2  SING N N 4  
ER2 FE4 S4  SING N N 5  
ER2 FE4 S1  SING N N 6  
ER2 S4  FE1 SING N N 7  
ER2 S1  FE1 SING N N 8  
ER2 S1  FE2 SING N N 9  
ER2 FE1 S2  SING N N 10 
ER2 FE2 S2  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 
ER2 InChI            InChI                1.03  InChI=1S/4Fe.4S                      
ER2 InChIKey         InChI                1.03  LJBDFODJNLIPKO-UHFFFAOYSA-N          
ER2 SMILES_CANONICAL CACTVS               3.385 "S1[Fe]S[Fe]S[Fe]S[Fe]1"             
ER2 SMILES           CACTVS               3.385 "S1[Fe]S[Fe]S[Fe]S[Fe]1"             
ER2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34" 
ER2 SMILES           "OpenEye OEToolkits" 2.0.6 "S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ER2 "Create component" 2018-04-10 RCSB 
ER2 "Initial release"  2018-06-13 RCSB 
#