data_NFS
# 
_chem_comp.id                                    NFS 
_chem_comp.name                                  "FE(4)-NI(1)-S(5) CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe4 Ni S5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-31 
_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                        442.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFS 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
NFS NI1 NI1 NI 0 0 N N N 55.027 12.483 47.357 ? ? ? NI1 NFS 1  
NFS FE1 FE1 FE 0 0 N N N 53.526 13.832 49.327 ? ? ? FE1 NFS 2  
NFS FE2 FE2 FE 0 0 N N N 54.683 10.303 50.281 ? ? ? FE2 NFS 3  
NFS FE3 FE3 FE 0 0 N N N 54.626 9.610  47.622 ? ? ? FE3 NFS 4  
NFS FE4 FE4 FE 0 0 N N N 52.511 10.734 48.695 ? ? ? FE4 NFS 5  
NFS S1  S1  S  0 1 N N N 53.012 11.955 50.511 ? ? ? S1  NFS 6  
NFS S2  S2  S  0 1 N N N 53.619 14.318 47.007 ? ? ? S2  NFS 7  
NFS S3  S3  S  0 1 N N R 53.404 11.087 46.528 ? ? ? S3  NFS 8  
NFS S4  S4  S  0 1 N N N 53.370 8.581  49.341 ? ? ? S4  NFS 9  
NFS S5  S5  S  0 1 N N S 56.161 10.821 48.580 ? ? ? S5  NFS 10 
# 
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 
NFS NI1 S2 SING N N 1  
NFS NI1 S3 SING N N 2  
NFS NI1 S5 SING N N 3  
NFS FE1 S1 SING N N 4  
NFS FE1 S2 SING N N 5  
NFS FE2 S1 SING N N 6  
NFS FE2 S4 SING N N 7  
NFS FE2 S5 SING N N 8  
NFS FE3 S3 SING N N 9  
NFS FE3 S4 SING N N 10 
NFS FE3 S5 SING N N 11 
NFS FE4 S1 SING N N 12 
NFS FE4 S3 SING N N 13 
NFS FE4 S4 SING N N 14 
# 
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 
NFS InChI            InChI                1.02b InChI=1/4Fe.Ni.5S/rFe4NiS5/c1-6-5-9-2-7(1)3-8(2)4(9)10(3)5 
NFS InChIKey         InChI                1.02b DHBVHUGSWMHFLY-KYYUWLETAR                                  
NFS SMILES_CANONICAL CACTVS               3.341 [Ni]|1|2S[Fe]S3|[Fe]4S|1[Fe]|5S|2[Fe]3S4|5                 
NFS SMILES           CACTVS               3.341 [Ni]|1|2S[Fe]S3|[Fe]4S|1[Fe]|5S|2[Fe]3S4|5                 
NFS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S1[Fe][S]2[Fe]3[S]4[Fe]2[S@]5[Fe]4[S@@]3[Ni]51             
NFS SMILES           "OpenEye OEToolkits" 1.5.0 S1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni]51                
# 
