data_NFU
# 
_chem_comp.id                                    NFU 
_chem_comp.name                                  "formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 Fe N2 Ni O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "NI-FE REDUCED ACTIVE CENTER" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-13 
_chem_comp.pdbx_modified_date                    2026-06-15 
_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                        194.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFU 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        3RGW 
_chem_comp.pdbx_subcomponent_list                "FCO NI" 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
NFU FE FE FE 0 0 N N N N N N 4.274 1.892 7.297 ? ? ? FE FCO 1 
NFU C1 C1 C  0 1 N N N N N N 4.879 1.409 5.566 ? ? ? C1 FCO 2 
NFU N1 N1 N  0 1 N N N N N N 5.236 1.135 4.505 ? ? ? N1 FCO 3 
NFU C2 C2 C  0 1 N N N N N N 3.849 3.603 6.788 ? ? ? C2 FCO 4 
NFU N2 N2 N  0 1 N N N N N N 3.590 4.685 6.443 ? ? ? N2 FCO 5 
NFU C3 C3 C  0 1 N N N N N N 2.543 1.301 6.782 ? ? ? C3 FCO 6 
NFU O3 O3 O  0 1 N N N N N N 1.428 0.937 6.468 ? ? ? O3 FCO 7 
NFU NI NI NI 0 0 N N N N N N 4.660 1.814 9.860 ? ? ? NI NI  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 
NFU FE NI SING N N 1 
NFU C1 FE SING N N 2 
NFU N1 C1 TRIP N N 3 
NFU C2 FE SING N N 4 
NFU N2 C2 TRIP N N 5 
NFU C3 FE SING N N 6 
NFU O3 C3 TRIP N N 7 
# 
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 
NFU SMILES           ACDLabs              14.52   "N#C[Fe]([Ni])(C#N)C#O"        
NFU InChI            InChI                1.06    InChI=1S/2CN.CO.Fe.Ni/c3*1-2;; 
NFU InChIKey         InChI                1.06    DMIYQIPDCONFNN-UHFFFAOYSA-N    
NFU SMILES_CANONICAL CACTVS               3.385   "[Ni].[C-]#[O+].N#C[Fe]C#N"    
NFU SMILES           CACTVS               3.385   "[Ni].[C-]#[O+].N#C[Fe]C#N"    
NFU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(#N)[Fe](C#N)(C#O)[Ni]"      
NFU SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(#N)[Fe](C#N)(C#O)[Ni]"      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NFU "SYSTEMATIC NAME" ACDLabs              14.52   "(carbon monooxido-1kappaC)bis(cyanido-1kappaC)ironnickel(Fe-Ni)" 
NFU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "dicyano-($l^{3}-oxidanylidynemethyl)-nickelio-iron"              
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      NFU 
_pdbx_chem_comp_synonyms.name         "NI-FE REDUCED ACTIVE CENTER" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NFU "Create component"         2011-04-13 RCSB 
NFU "Modify descriptor"        2011-06-04 RCSB 
NFU "Modify synonyms"          2021-03-01 PDBE 
NFU "Modify subcomponent list" 2026-05-19 RCSB 
NFU "Other modification"       2026-06-15 RCSB 
# 
