data_8P8
# 
_chem_comp.id                                    8P8 
_chem_comp.name                                  "C Fe7 S8 V" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C Fe7 S8 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2017-02-17 
_chem_comp.pdbx_modified_date                    2017-07-21 
_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                        710.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8P8 
_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        5N6Y 
_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 
8P8 S4A S1  S  -1 1 N N N 104.575 58.252 4.559 104.575 58.252 4.559 S4A 8P8 1  
8P8 FE1 FE1 FE 0  0 N N N 104.490 59.158 2.421 104.490 59.158 2.421 FE1 8P8 2  
8P8 FE3 FE2 FE 0  0 N N N 104.266 60.500 4.710 104.266 60.500 4.710 FE3 8P8 3  
8P8 S5A S2  S  0  1 N N N 104.841 61.581 6.579 104.841 61.581 6.579 S5A 8P8 4  
8P8 S2A S3  S  -1 1 N N N 104.954 61.339 2.725 104.954 61.339 2.725 S2A 8P8 5  
8P8 FE4 FE3 FE 0  0 N N N 102.407 58.825 3.900 102.407 58.825 3.900 FE4 8P8 6  
8P8 C1  C1  C  2  1 N N N 102.241 60.719 4.568 102.241 60.719 4.568 C1  8P8 7  
8P8 FE5 FE4 FE 0  0 N N N 100.632 60.026 5.636 100.632 60.026 5.636 FE5 8P8 8  
8P8 S4B S4  S  -1 1 N N N 101.305 60.520 7.745 101.305 60.520 7.745 S4B 8P8 9  
8P8 S1A S5  S  -1 1 N N N 102.319 59.213 1.646 102.319 59.213 1.646 S1A 8P8 10 
8P8 FE2 FE5 FE 0  0 N N N 102.682 61.149 2.713 102.682 61.149 2.713 FE2 8P8 11 
8P8 FE6 FE6 FE 0  0 N N N 101.021 62.270 4.379 101.021 62.270 4.379 FE6 8P8 12 
8P8 FE7 FE7 FE 0  0 N N N 102.587 61.651 6.320 102.587 61.651 6.320 FE7 8P8 13 
8P8 S2B S6  S  0  1 N N N 101.417 62.917 2.342 101.417 62.917 2.342 S2B 8P8 14 
8P8 S3B S7  S  -1 1 N N N 101.652 63.659 5.984 101.652 63.659 5.984 S3B 8P8 15 
8P8 S1B S8  S  -1 1 N N N 99.015  61.488 5.002 99.015  61.488 5.002 S1B 8P8 16 
8P8 V1  V1  V  0  1 N N N 100.018 62.299 6.965 100.018 62.299 6.965 V1  8P8 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 
8P8 S4A FE1 SING N N 1  
8P8 S4A FE3 SING N N 2  
8P8 S4A FE4 SING N N 3  
8P8 FE1 S2A SING N N 4  
8P8 FE1 S1A SING N N 5  
8P8 FE3 S5A SING N N 6  
8P8 FE3 S2A SING N N 7  
8P8 FE3 C1  SING N N 8  
8P8 S5A FE7 SING N N 9  
8P8 S2A FE2 SING N N 10 
8P8 FE4 C1  SING N N 11 
8P8 FE4 S1A SING N N 12 
8P8 C1  FE5 SING N N 13 
8P8 C1  FE2 SING N N 14 
8P8 C1  FE6 SING N N 15 
8P8 C1  FE7 SING N N 16 
8P8 FE5 S4B SING N N 17 
8P8 FE5 S1B SING N N 18 
8P8 S4B FE7 SING N N 19 
8P8 S4B V1  SING N N 20 
8P8 S1A FE2 SING N N 21 
8P8 FE2 S2B SING N N 22 
8P8 FE6 S2B SING N N 23 
8P8 FE6 S3B SING N N 24 
8P8 FE6 S1B SING N N 25 
8P8 FE7 S3B SING N N 26 
8P8 S3B V1  SING N N 27 
8P8 S1B V1  SING N N 28 
# 
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 
8P8 InChI            InChI                1.03  InChI=1S/C.7Fe.8S.V/q+2;;;;;;;;;;6*-1;                                                                       
8P8 InChIKey         InChI                1.03  DYVZWQKCGNUCRR-UHFFFAOYSA-N                                                                                  
8P8 SMILES_CANONICAL CACTVS               3.385 "S1[Fe@]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe@]7(S[Fe@@]68[S-]35)[S-]%12[Fe@@]19%11" 
8P8 SMILES           CACTVS               3.385 "S1[Fe]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe]7(S[Fe]68[S-]35)[S-]%12[Fe]19%11"       
8P8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[Fe]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7[S-]81"                     
8P8 SMILES           "OpenEye OEToolkits" 2.0.6 "[C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[Fe]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7[S-]81"                     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8P8 "Create component" 2017-02-17 RCSB 
8P8 "Initial release"  2017-07-26 RCSB 
#