data_BJ8
# 
_chem_comp.id                                    BJ8 
_chem_comp.name                                  "Double cubane cluster" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe8 S9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-05 
_chem_comp.pdbx_modified_date                    2018-03-09 
_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                        735.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BJ8 
_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        6ENO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BJ8 S1  S1  S  0 1 N N N -24.061 -19.670 -13.534 -24.061 -19.670 -13.534 S1  BJ8 1  
BJ8 S2  S2  S  0 1 N N N -20.544 -19.775 -13.419 -20.544 -19.775 -13.419 S2  BJ8 2  
BJ8 S3  S3  S  0 1 N N N -22.543 -19.463 -10.356 -22.543 -19.463 -10.356 S3  BJ8 3  
BJ8 S4  S4  S  0 1 N N N -22.536 -22.453 -12.049 -22.536 -22.453 -12.049 S4  BJ8 4  
BJ8 S5  S5  S  0 1 N N N -15.716 -21.236 -9.269  -15.716 -21.236 -9.269  S5  BJ8 5  
BJ8 S6  S6  S  0 1 N N N -16.842 -22.360 -12.611 -16.842 -22.360 -12.611 S6  BJ8 6  
BJ8 S7  S7  S  0 1 N N N -16.971 -18.881 -11.816 -16.971 -18.881 -11.816 S7  BJ8 7  
BJ8 S8  S8  S  0 1 N N N -13.709 -20.306 -12.131 -13.709 -20.306 -12.131 S8  BJ8 8  
BJ8 S9  S9  S  0 1 N N N -19.409 -21.215 -9.999  -19.409 -21.215 -9.999  S9  BJ8 9  
BJ8 FE1 FE1 FE 0 0 N N N -21.133 -20.831 -11.415 -21.133 -20.831 -11.415 FE1 BJ8 10 
BJ8 FE2 FE2 FE 0 0 N N N -23.826 -20.759 -11.578 -23.826 -20.759 -11.578 FE2 BJ8 11 
BJ8 FE3 FE3 FE 0 0 N N N -22.413 -21.049 -13.810 -22.413 -21.049 -13.810 FE3 BJ8 12 
BJ8 FE4 FE4 FE 0 0 N N N -22.404 -18.681 -12.477 -22.404 -18.681 -12.477 FE4 BJ8 13 
BJ8 FE5 FE5 FE 0 0 N N N -15.857 -20.330 -13.058 -15.857 -20.330 -13.058 FE5 BJ8 14 
BJ8 FE6 FE6 FE 0 0 N N N -15.116 -19.457 -10.578 -15.116 -19.457 -10.578 FE6 BJ8 15 
BJ8 FE7 FE7 FE 0 0 N N N -14.949 -22.064 -11.253 -14.949 -22.064 -11.253 FE7 BJ8 16 
BJ8 FE8 FE8 FE 0 0 N N N -17.423 -20.937 -10.931 -17.423 -20.937 -10.931 FE8 BJ8 17 
# 
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 
BJ8 S1 FE2 SING N N 1  
BJ8 S1 FE3 SING N N 2  
BJ8 S1 FE4 SING N N 3  
BJ8 S2 FE1 SING N N 4  
BJ8 S2 FE3 SING N N 5  
BJ8 S2 FE4 SING N N 6  
BJ8 S3 FE1 SING N N 7  
BJ8 S3 FE2 SING N N 8  
BJ8 S3 FE4 SING N N 9  
BJ8 S4 FE1 SING N N 10 
BJ8 S4 FE2 SING N N 11 
BJ8 S4 FE3 SING N N 12 
BJ8 S5 FE6 SING N N 13 
BJ8 S5 FE7 SING N N 14 
BJ8 S6 FE5 SING N N 15 
BJ8 S6 FE7 SING N N 16 
BJ8 S6 FE8 SING N N 17 
BJ8 S7 FE5 SING N N 18 
BJ8 S7 FE6 SING N N 19 
BJ8 S7 FE8 SING N N 20 
BJ8 S8 FE5 SING N N 21 
BJ8 S8 FE6 SING N N 22 
BJ8 S8 FE7 SING N N 23 
BJ8 S9 FE1 SING N N 24 
BJ8 S9 FE8 SING N N 25 
BJ8 S5 FE8 SING N N 26 
# 
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 
BJ8 InChI            InChI                1.03  InChI=1S/8Fe.9S                                                                   
BJ8 InChIKey         InChI                1.03  CSVVAMDLRWBOEA-UHFFFAOYSA-N                                                       
BJ8 SMILES_CANONICAL CACTVS               3.385 "S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4"                             
BJ8 SMILES           CACTVS               3.385 "S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4"                             
BJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71" 
BJ8 SMILES           "OpenEye OEToolkits" 2.0.6 "S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]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 
BJ8 "Create component" 2017-10-05 EBI  
BJ8 "Initial release"  2018-03-14 RCSB 
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