data_82N
# 
_chem_comp.id                                    82N 
_chem_comp.name                                  "NICKEL IRON CLSUTER WITH CYANIDE BOUND" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C Fe3 N Ni S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2015-10-26 
_chem_comp.pdbx_modified_date                    2016-09-09 
_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                        380.506 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     82N 
_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        5FLE 
_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 
82N C   C   C  0 1 N N N 54.088 13.757 46.201 54.088 13.757 46.201 C   82N 1  
82N N   N   N  0 1 N N N 53.617 14.524 45.726 53.617 14.524 45.726 N   82N 2  
82N NI  NI  NI 0 0 N N N 55.000 12.454 47.341 55.000 12.454 47.341 NI  82N 3  
82N S1  S1  S  1 1 N N S 56.195 10.899 48.499 56.195 10.899 48.499 S1  82N 4  
82N FE1 FE1 FE 0 0 N N N 52.594 10.654 48.707 52.594 10.654 48.707 FE1 82N 5  
82N S2  S2  S  1 1 N N N 53.428 8.559  49.076 53.428 8.559  49.076 S2  82N 6  
82N S3  S3  S  0 1 N N N 53.346 11.709 50.674 53.346 11.709 50.674 S3  82N 7  
82N FE3 FE3 FE 0 0 N N N 54.607 9.656  47.455 54.607 9.656  47.455 FE3 82N 8  
82N S4  S4  S  1 1 N N R 53.357 11.220 46.574 53.357 11.220 46.574 S4  82N 9  
82N FE4 FE4 FE 0 0 N N N 54.794 10.089 50.064 54.794 10.089 50.064 FE4 82N 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 
82N C   N   TRIP N N 1  
82N C   NI  SING N N 2  
82N NI  S1  SING N N 3  
82N NI  FE3 SING N N 4  
82N NI  S4  SING N N 5  
82N S1  FE3 SING N N 6  
82N S1  FE4 SING N N 7  
82N FE1 S2  SING N N 8  
82N FE1 S3  SING N N 9  
82N FE1 FE3 SING N N 10 
82N FE1 S4  SING N N 11 
82N FE1 FE4 SING N N 12 
82N S2  FE3 SING N N 13 
82N S2  FE4 SING N N 14 
82N S3  FE4 SING N N 15 
82N FE3 S4  SING N N 16 
82N FE3 FE4 SING N N 17 
# 
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 
82N InChI            InChI                1.03  InChI=1S/CN.3Fe.Ni.4S/c1-2;;;;;;;;/q;;;;;;3*+1            
82N InChIKey         InChI                1.03  FCGMBZZPUCDYKZ-UHFFFAOYSA-N                               
82N SMILES_CANONICAL CACTVS               3.385 "N#C[Ni]12[S@@+]3[Fe]|456S[Fe]78|4[S+]5[Fe]1367[S@+]28"   
82N SMILES           CACTVS               3.385 "N#C[Ni]12[S+]3[Fe]|456S[Fe]78|4[S+]5[Fe]1367[S+]28"      
82N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(#N)[Ni]12[S@+]3[Fe]1456[S@@+]2[Fe]478[Fe]53([S+]67)S8" 
82N SMILES           "OpenEye OEToolkits" 1.7.6 "C(#N)[Ni]12[S+]3[Fe]1456[S+]2[Fe]478[Fe]53([S+]67)S8"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
82N "Create component" 2015-10-26 EBI  
82N "Initial release"  2016-09-14 RCSB 
# 
