data_FNE
#

_chem_comp.id                                   FNE
_chem_comp.name                                 "(MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 Fe Ni O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-06-21
_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                       230.634
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FNE
_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       1E3D
_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
FNE  NI  NI  NI  0  0  N  N  N  28.952  47.577  4.461  ?  ?  ?  NI  FNE  1  
FNE  FE  FE  FE  0  0  N  N  N  26.039  47.154  4.841  ?  ?  ?  FE  FNE  2  
FNE  C1  C1  C   0  1  N  N  N  24.949  45.925  5.686  ?  ?  ?  C1  FNE  3  
FNE  C2  C2  C   0  1  N  N  N  24.982  48.575  5.420  ?  ?  ?  C2  FNE  4  
FNE  C3  C3  C   0  1  N  N  N  25.087  47.044  3.285  ?  ?  ?  C3  FNE  5  
FNE  O1  O1  O   0  1  N  N  N  23.998  45.476  6.048  ?  ?  ?  O1  FNE  6  
FNE  O2  O2  O   0  1  N  N  N  24.314  49.485  5.364  ?  ?  ?  O2  FNE  7  
FNE  O3  O3  O   0  1  N  N  N  24.822  46.959  2.192  ?  ?  ?  O3  FNE  8  
FNE  S4  S4  S   0  1  N  N  N  27.411  48.677  3.968  ?  ?  ?  S4  FNE  9  
#   #
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
FNE  NI  FE  SING  N  N  1  
FNE  NI  S4  SING  N  N  2  
FNE  FE  C1  SING  N  N  3  
FNE  FE  C2  SING  N  N  4  
FNE  FE  C3  SING  N  N  5  
FNE  FE  S4  SING  N  N  6  
FNE  C1  O1  TRIP  N  N  7  
FNE  C2  O2  TRIP  N  N  8  
FNE  C3  O3  TRIP  N  N  9  
#   #
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
FNE  InChI             InChI                 1.02b  "InChI=1/3CO.Fe.Ni.S/c3*1-2;;;/rC3FeNiO3S/c6-1-4(2-7,3-8)5-9-4"  
FNE  InChIKey          InChI                 1.02b  RSNJUOPWNIKDNA-LMILJAESAR  
FNE  SMILES_CANONICAL  CACTVS                3.341  "[Fe]1(|[Ni]S1)(|[C-]#[O+])(|[C-]#[O+])|[C-]#[O+]"  
FNE  SMILES            CACTVS                3.341  "[Fe]1(|[Ni]S1)(|[C-]#[O+])(|[C-]#[O+])|[C-]#[O+]"  
FNE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(#O)[Fe]1(S[Ni]1)(C#O)C#O"  
