data_UFF
# 
_chem_comp.id                                    UFF 
_chem_comp.name                                  "FE(7)-S(7) CLUSTER" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe7 S7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-18 
_chem_comp.pdbx_modified_date                    2022-12-09 
_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                        615.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UFF 
_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        8E3U 
_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 
UFF FE2 FE1 FE 0 0 N N N -20.040 -6.858 60.337 -20.040 -6.858 60.337 FE2 UFF 1  
UFF FE3 FE2 FE 0 0 N N N -20.887 -9.214 59.099 -20.887 -9.214 59.099 FE3 UFF 2  
UFF FE4 FE3 FE 0 0 N N N -20.384 -7.176 57.682 -20.384 -7.176 57.682 FE4 UFF 3  
UFF S1  S1  S  0 1 N N N -18.531 -5.762 58.627 -18.531 -5.762 58.627 S1  UFF 4  
UFF S2A S2  S  0 1 N N N -19.548 -8.878 60.627 -19.548 -8.878 60.627 S2A UFF 5  
UFF S4A S3  S  0 1 N N N -22.172 -7.414 59.306 -22.172 -7.414 59.306 S4A UFF 6  
UFF S3A S4  S  0 1 N N N -19.708 -9.134 57.432 -19.708 -9.134 57.432 S3A UFF 7  
UFF FE5 FE4 FE 0 0 N N N -18.347 -5.789 56.332 -18.347 -5.789 56.332 FE5 UFF 8  
UFF FE6 FE5 FE 0 0 N N N -17.449 -3.753 57.757 -17.449 -3.753 57.757 FE6 UFF 9  
UFF FE7 FE6 FE 0 0 N N N -15.718 -4.751 55.644 -15.718 -4.751 55.644 FE7 UFF 10 
UFF FE8 FE7 FE 0 0 N N N -16.589 -6.359 57.761 -16.589 -6.359 57.761 FE8 UFF 11 
UFF S2B S5  S  0 1 N N N -17.917 -4.374 55.472 -17.917 -4.374 55.472 S2B UFF 12 
UFF S3B S6  S  0 1 N N N -15.296 -4.607 58.148 -15.296 -4.607 58.148 S3B UFF 13 
UFF S4B S7  S  0 1 N N N -16.667 -6.741 55.467 -16.667 -6.741 55.467 S4B UFF 14 
# 
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 
UFF FE2 S2A SING N N 1  
UFF FE3 S2A SING N N 2  
UFF FE3 S4A SING N N 3  
UFF FE3 S3A SING N N 4  
UFF FE4 S3A SING N N 5  
UFF S1  FE5 SING N N 6  
UFF S1  FE8 SING N N 7  
UFF FE5 S2B SING N N 8  
UFF FE5 S4B SING N N 9  
UFF FE6 S3B SING N N 10 
UFF FE7 S2B SING N N 11 
UFF FE7 S4B SING N N 12 
UFF FE8 S3B SING N N 13 
UFF FE8 S4B SING N N 14 
UFF S1  FE4 SING N N 15 
UFF S2B FE6 SING N N 16 
UFF FE6 S1  SING N N 17 
UFF S4A FE4 SING N N 18 
UFF S4A FE2 SING N N 19 
UFF S1  FE2 SING N N 20 
UFF FE7 S3B SING N N 21 
# 
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 
UFF InChI            InChI                1.06  InChI=1S/7Fe.HS.6S/h;;;;;;;1H;;;;;;                             
UFF InChIKey         InChI                1.06  PVYXUKKSKYTPFX-UHFFFAOYSA-N                                     
UFF SMILES_CANONICAL CACTVS               3.385 "S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3"                 
UFF SMILES           CACTVS               3.385 "S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3"                 
UFF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "S1[Fe]2S[Fe]3[S]2[Fe]1[S]345[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58" 
UFF SMILES           "OpenEye OEToolkits" 2.0.7 "S1[Fe]2S[Fe]3[S]2[Fe]1[S]345[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UFF "Create component" 2022-08-18 RCSB 
UFF "Initial release"  2022-12-14 RCSB 
# 
