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 ? _chem_comp.pdbx_initial_date 2011-04-13 _chem_comp.pdbx_modified_date 2026-07-31 _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 ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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 N N N N N N 4.274 1.892 7.297 ? ? ? FE NFU 1 NFU C1 C1 C 0 1 N N N N N N 4.879 1.409 5.566 ? ? ? C1 NFU 2 NFU N1 N1 N 0 1 N N N N N N 5.236 1.135 4.505 ? ? ? N1 NFU 3 NFU C2 C2 C 0 1 N N N N N N 3.849 3.603 6.788 ? ? ? C2 NFU 4 NFU N2 N2 N 0 1 N N N N N N 3.590 4.685 6.443 ? ? ? N2 NFU 5 NFU C3 C3 C 0 1 N N N N N N 2.543 1.301 6.782 ? ? ? C3 NFU 6 NFU O3 O3 O 0 1 N N N N N N 1.428 0.937 6.468 ? ? ? O3 NFU 7 NFU NI NI NI ? 0 N N N N N N 4.660 1.814 9.860 ? ? ? NI NFU 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag NFU FE NI SING N N 1 Y N NFU C1 FE SING N N 2 Y N NFU N1 C1 TRIP N N 3 N N NFU C2 FE SING N N 4 Y N NFU N2 C2 TRIP N N 5 N N NFU C3 FE SING N N 6 Y N NFU O3 C3 TRIP N N 7 N N # 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_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 NFU FE 5 "square pyramid" "square pyramidal" SPY FindGeo 9R52 1 NFU FE 5 square-pyramid "square pyramidal" SQP MetalCoord 9R52 2 NFU NI 4 bicapped-linear "linear bicapped" BLN MetalCoord 9SW3 3 NFU NI 4 "square pyramid with a vacancy (equatorial)" "square pyramidal with vacancy" PYV FindGeo 9R6Z # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 NFU FE "@SQP{Fe,C,C,S,S,C}" MetalCoord 9R52 2 2 NFU NI "@BLN{Ni,S,S,S,S}" MetalCoord 9SW3 # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 NFU CYS None "Metal coordination" "Any position" FE SG ? ? "Amino-acid side chain" 2 NFU CYS None "Metal coordination" "Any position" NI SG ? ? "Amino-acid side chain" # 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 NFU "Other modification" 2026-07-17 RCSB NFU "Other modification" 2026-07-28 RCSB NFU "Other modification" 2026-07-31 RCSB #