data_CLP
# 
_chem_comp.id                                    CLP 
_chem_comp.name                                  "FE-S CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe8 S8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2023-09-23 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        703.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CLP 
_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        1MIO 
_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 
CLP FE1 FE1 FE 0 0 N N N -20.516 12.112 11.476 -20.516 12.112 11.476 FE1 CLP 1  
CLP FE2 FE2 FE 0 0 N N N -19.339 10.060 12.678 -19.339 10.060 12.678 FE2 CLP 2  
CLP FE3 FE3 FE 0 0 N N N -18.315 12.664 12.869 -18.315 12.664 12.869 FE3 CLP 3  
CLP FE4 FE4 FE 0 0 N N N -20.502 12.189 14.259 -20.502 12.189 14.259 FE4 CLP 4  
CLP S1A S1A S  0 1 N N N -21.526 10.684 12.890 -21.526 10.684 12.890 S1A CLP 5  
CLP S2A S2A S  0 1 N N N -18.412 11.297 11.022 -18.412 11.297 11.022 S2A CLP 6  
CLP S4A S4A S  0 1 N N N -18.487 11.077 14.562 -18.487 11.077 14.562 S4A CLP 7  
CLP S3A S3A S  0 1 N N N -20.214 13.983 12.833 -20.214 13.983 12.833 S3A CLP 8  
CLP FE5 FE5 FE 0 0 N N N -21.852 9.958  16.407 -21.852 9.958  16.407 FE5 CLP 9  
CLP FE6 FE6 FE 0 0 N N N -23.653 7.694  15.650 -23.653 7.694  15.650 FE6 CLP 10 
CLP FE7 FE7 FE 0 0 N N N -21.437 7.316  17.166 -21.437 7.316  17.166 FE7 CLP 11 
CLP FE8 FE8 FE 0 0 N N N -21.029 7.853  14.405 -21.029 7.853  14.405 FE8 CLP 12 
CLP S1B S1B S  0 1 N N N -22.792 9.349  14.317 -22.792 9.349  14.317 S1B CLP 13 
CLP S2B S2B S  0 1 N N N -23.257 8.673  17.690 -23.257 8.673  17.690 S2B CLP 14 
CLP S3B S3B S  0 1 N N N -22.075 6.051  15.309 -22.075 6.051  15.309 S3B CLP 15 
CLP S4B S4B S  0 1 N N N -19.848 8.744  16.283 -19.848 8.744  16.283 S4B CLP 16 
# 
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 
CLP FE1 S1A SING N N 1  
CLP FE1 S2A SING N N 2  
CLP FE1 S3A SING N N 3  
CLP FE2 S1A SING N N 4  
CLP FE2 S2A SING N N 5  
CLP FE2 S4A SING N N 6  
CLP FE3 S2A SING N N 7  
CLP FE3 S4A SING N N 8  
CLP FE3 S3A SING N N 9  
CLP FE4 S1A SING N N 10 
CLP FE4 S4A SING N N 11 
CLP FE4 S3A SING N N 12 
CLP S1A S1B SING N N 13 
CLP FE5 S1B SING N N 14 
CLP FE5 S2B SING N N 15 
CLP FE5 S4B SING N N 16 
CLP FE6 S1B SING N N 17 
CLP FE6 S2B SING N N 18 
CLP FE6 S3B SING N N 19 
CLP FE7 S2B SING N N 20 
CLP FE7 S3B SING N N 21 
CLP FE7 S4B SING N N 22 
CLP FE8 S1B SING N N 23 
CLP FE8 S3B SING N N 24 
CLP FE8 S4B SING N N 25 
# 
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 
CLP InChI            InChI                1.06  InChI=1S/8Fe.S2.6S/c;;;;;;;;1-2;;;;;;                                        
CLP InChIKey         InChI                1.06  MJXAKWFPOPRKKV-UHFFFAOYSA-N                                                  
CLP SMILES_CANONICAL CACTVS               3.385 "S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4"                     
CLP SMILES           CACTVS               3.385 "S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4"                     
CLP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S67[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71" 
CLP SMILES           "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S67[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CLP "Create component"  1999-07-08 RCSB 
CLP "Modify descriptor" 2023-09-23 RCSB 
#