data_VV2
# 
_chem_comp.id                                    VV2 
_chem_comp.name                                  "Fe-S 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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-05 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                     VV2 
_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        8ON3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
VV2 S4  S1  S  0 1 N N N N N N 98.179 10.164 81.799 98.179 10.164 81.799 S4  VV2 1 
VV2 S2  S2  S  0 1 N N N N N N 95.347 7.737  82.407 95.347 7.737  82.407 S2  VV2 2 
VV2 S3  S3  S  0 1 N N N N N N 95.698 9.951  79.534 95.698 9.951  79.534 S3  VV2 3 
VV2 FE2 FE1 FE 0 0 N N N N N N 95.053 9.610  81.921 95.053 9.610  81.921 FE2 VV2 4 
VV2 FE4 FE2 FE 0 0 N N N N N N 96.563 8.873  80.396 96.563 8.873  80.396 FE4 VV2 5 
VV2 FE3 FE3 FE 0 0 N N N N N N 96.645 9.501  83.628 96.645 9.501  83.628 FE3 VV2 6 
VV2 FE5 FE4 FE 0 0 N N N N N N 97.186 11.646 80.217 97.186 11.646 80.217 FE5 VV2 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 
VV2 S4  FE5 SING N N 1  
VV2 S2  FE2 SING N N 2  
VV2 S3  FE5 SING N N 3  
VV2 S2  FE3 SING N N 4  
VV2 S3  FE3 SING N N 5  
VV2 FE3 S4  SING N N 6  
VV2 FE2 S3  SING N N 7  
VV2 S2  FE4 SING N N 8  
VV2 S2  FE5 SING N N 9  
VV2 S4  FE4 SING N N 10 
# 
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 
VV2 InChI            InChI                1.06  InChI=1S/4Fe.3S                     
VV2 InChIKey         InChI                1.06  QQACTBFBZNWJMV-UHFFFAOYSA-N         
VV2 SMILES_CANONICAL CACTVS               3.385 "S1[Fe][S]2([Fe]1)[Fe]S[Fe]2"       
VV2 SMILES           CACTVS               3.385 "S1[Fe][S]2([Fe]1)[Fe]S[Fe]2"       
VV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4" 
VV2 SMILES           "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VV2 "Create component" 2023-04-05 PDBE 
VV2 "Initial release"  2023-12-06 RCSB 
# 
