data_FC6 # _chem_comp.id FC6 _chem_comp.name "HEXACYANOFERRATE(3-)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 Fe N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FERRI(III)HEXACYANIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-19 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 211.949 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FC6 _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 ? _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 FC6 N24 N24 N 0 1 N N N 29.617 -1.865 40.219 ? ? ? N24 FC6 1 FC6 C24 C24 C 0 1 N N N 30.126 -2.553 39.407 ? ? ? C24 FC6 2 FC6 FE2 FE2 FE 0 0 N N N 31.071 -3.538 38.185 ? ? ? FE2 FC6 3 FC6 C21 C21 C 0 1 N N N 30.341 -5.080 38.841 ? ? ? C21 FC6 4 FC6 N25 N25 N 0 1 N N N 29.960 -6.040 39.397 ? ? ? N25 FC6 5 FC6 C22 C22 C 0 1 N N N 29.702 -3.403 36.973 ? ? ? C22 FC6 6 FC6 N22 N22 N 0 1 N N N 28.820 -3.434 36.203 ? ? ? N22 FC6 7 FC6 C26 C26 C 0 1 N N N 32.389 -3.719 39.432 ? ? ? C26 FC6 8 FC6 N21 N21 N 0 1 N N N 33.152 -3.962 40.262 ? ? ? N21 FC6 9 FC6 C23 C23 C 0 1 N N N 31.867 -2.082 37.409 ? ? ? C23 FC6 10 FC6 N23 N23 N 0 1 N N N 32.408 -1.119 36.976 ? ? ? N23 FC6 11 FC6 C11 C11 C 0 1 N N N 32.027 -4.541 36.992 ? ? ? C11 FC6 12 FC6 N11 N11 N 0 1 N N N 32.725 -5.152 36.287 ? ? ? N11 FC6 13 # # 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 FC6 N24 C24 TRIP N N 1 FC6 C24 FE2 SING N N 2 FC6 FE2 C21 SING N N 3 FC6 FE2 C22 SING N N 4 FC6 FE2 C26 SING N N 5 FC6 FE2 C23 SING N N 6 FC6 FE2 C11 SING N N 7 FC6 C21 N25 TRIP N N 8 FC6 C22 N22 TRIP N N 9 FC6 C26 N21 TRIP N N 10 FC6 C23 N23 TRIP N N 11 FC6 C11 N11 TRIP N N 12 # # 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 FC6 SMILES ACDLabs 10.04 "N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N" FC6 SMILES_CANONICAL CACTVS 3.341 "N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N" FC6 SMILES CACTVS 3.341 "N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N" FC6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N" FC6 SMILES "OpenEye OEToolkits" 1.5.0 "C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N" FC6 InChI InChI 1.03 "InChI=1S/6CN.Fe/c6*1-2;" FC6 InChIKey InChI 1.03 HCMVSLMENOCDCK-UHFFFAOYSA-N # # 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 FC6 "SYSTEMATIC NAME" ACDLabs 10.04 "hexakis(cyano-kappaC)iron" FC6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hexacyanoiron # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FC6 "Create component" 2006-10-19 RCSB FC6 "Modify descriptor" 2011-06-04 RCSB FC6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FC6 _pdbx_chem_comp_synonyms.name "FERRI(III)HEXACYANIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##