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 H 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 2021-03-01 _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 195.591 _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 N _chem_comp.pdbx_model_coordinates_db_code 3RGW _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 NFU FE FE FE 0 0 N N N 4.274 1.892 7.297 0.486 0.047 -0.088 FE NFU 1 NFU NI NI NI 0 0 N N N 4.660 1.814 9.860 -2.134 0.143 0.222 NI NFU 2 NFU C1 C1 C 0 1 N N N 4.879 1.409 5.566 1.169 1.839 -0.374 C1 NFU 3 NFU N1 N1 N 0 1 N N N 5.236 1.135 4.505 1.570 2.889 -0.541 N1 NFU 4 NFU C2 C2 C 0 1 N N N 3.849 3.603 6.788 1.298 -0.709 1.503 C2 NFU 5 NFU N2 N2 N 0 1 N N N 3.590 4.685 6.443 1.774 -1.152 2.435 N2 NFU 6 NFU C3 C3 C 0 1 N N N 2.543 1.301 6.782 0.915 -1.061 -1.622 C3 NFU 7 NFU O3 O3 O 0 1 N N N 1.428 0.937 6.468 0.576 -2.220 -1.643 O3 NFU 8 NFU H3 H3 H 0 1 N N N 2.977 0.637 6.049 1.457 -0.642 -2.456 H3 NFU 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 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 DOUB N N 7 NFU C3 H3 SING N N 8 # # 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 12.01 "N#C[Fe]([Ni])(C#N)C=O" NFU SMILES_CANONICAL CACTVS 3.370 "[Ni]|[Fe](C=O)(C#N)C#N" NFU SMILES CACTVS 3.370 "[Ni]|[Fe](C=O)(C#N)C#N" NFU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(=O)[Fe](C#N)(C#N)[Ni]" NFU SMILES "OpenEye OEToolkits" 1.7.0 "C(=O)[Fe](C#N)(C#N)[Ni]" NFU InChI InChI 1.03 "InChI=1S/2CN.CHO.Fe.Ni/c3*1-2;;/h;;1H;;" NFU InChIKey InChI 1.03 QCZROEOIPZWDEO-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id NFU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni)" # # 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 # _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 ? ##