data_WCC
# 
_chem_comp.id                                    WCC 
_chem_comp.name                                  "FE(3)-NI(1)-S(4) CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe3 Ni S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "C CLUSTER CUBANE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        354.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WCC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JQK 
_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 
WCC NI  NI  NI 0 0 N N N 2.701 54.986 83.835 -0.046 0.045  0.452  NI  WCC 1 
WCC FE1 FE1 FE 0 0 N N N 3.613 57.354 85.082 -0.918 -1.611 -0.333 FE1 WCC 2 
WCC FE3 FE3 FE 0 0 N N N 3.736 56.977 82.393 -0.955 1.630  -0.033 FE3 WCC 3 
WCC FE4 FE4 FE 0 0 N N N 1.351 57.470 83.626 1.926  -0.103 -0.195 FE4 WCC 4 
WCC S1  S1  S  0 1 N N N 1.736 55.908 82.016 1.244  1.988  0.302  S1  WCC 5 
WCC S2  S2  S  0 1 N N N 3.139 58.874 83.546 0.042  0.117  -1.231 S2  WCC 6 
WCC S3  S3  S  0 1 N N N 1.577 56.429 85.611 1.068  -1.987 0.678  S3  WCC 7 
WCC S4  S4  S  0 1 N N N 4.819 55.765 83.939 -2.361 -0.054 0.399  S4  WCC 8 
# 
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 
WCC NI  S1 SING N N 1  
WCC NI  S3 SING N N 2  
WCC NI  S4 SING N N 3  
WCC FE1 S2 SING N N 4  
WCC FE1 S3 SING N N 5  
WCC FE1 S4 SING N N 6  
WCC FE3 S1 SING N N 7  
WCC FE3 S2 SING N N 8  
WCC FE3 S4 SING N N 9  
WCC FE4 S1 SING N N 10 
WCC FE4 S2 SING N N 11 
WCC FE4 S3 SING N N 12 
# 
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 
WCC InChI            InChI                1.02b InChI=1/3Fe.Ni.4S/rFe3NiS4/c1-5-2-6(1)4-7(1)3(5)8(2)4 
WCC InChIKey         InChI                1.02b SEEZYPKDPRYISB-KUBGLCDSAO                             
WCC SMILES_CANONICAL CACTVS               3.341 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Ni]|25                 
WCC SMILES           CACTVS               3.341 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Ni]|25                 
WCC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ni]45                
WCC SMILES           "OpenEye OEToolkits" 1.5.0 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ni]45                
# 
