data_FU8 # _chem_comp.id FU8 _chem_comp.name "dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Fe2 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2018-07-27 _chem_comp.pdbx_modified_date 2019-09-13 _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 339.938 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FU8 _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 6H63 _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 FU8 O3 O1 O 1 1 N N N -30.606 8.543 41.605 ? ? ? O3 FU8 1 FU8 C4 C1 C 0 1 N N N -27.346 7.081 42.347 ? ? ? C4 FU8 2 FU8 C5 C2 C 0 1 N N N -29.422 6.169 43.240 ? ? ? C5 FU8 3 FU8 C6 C3 C 0 1 N N N -31.377 4.339 43.500 ? ? ? C6 FU8 4 FU8 C7 C4 C 0 1 N N N -28.807 3.794 44.282 ? ? ? C7 FU8 5 FU8 O5 O2 O 0 1 N N N -29.810 6.392 44.348 ? ? ? O5 FU8 6 FU8 O7 O3 O 1 1 N N N -28.326 3.388 45.286 ? ? ? O7 FU8 7 FU8 N4 N1 N 0 1 N N N -26.427 7.602 42.946 ? ? ? N4 FU8 8 FU8 FE2 FE1 FE 0 0 N N N -29.594 4.243 42.767 ? ? ? FE2 FU8 9 FU8 N6 N2 N 0 1 N N N -32.474 4.348 43.804 ? ? ? N6 FU8 10 FU8 S1 S1 S 0 1 N N N -27.529 4.332 41.707 ? ? ? S1 FU8 11 FU8 S2 S2 S 0 1 N N N -30.416 4.890 40.727 ? ? ? S2 FU8 12 FU8 FE1 FE2 FE 0 0 N N N -28.728 6.266 41.472 ? ? ? FE1 FU8 13 FU8 C3 C5 C 0 1 N N N -29.744 7.677 41.490 ? ? ? C3 FU8 14 FU8 C2 C6 C 0 1 N N N -29.536 3.437 39.900 ? ? ? C2 FU8 15 FU8 C1 C7 C 0 1 N N N -28.139 3.186 40.389 ? ? ? C1 FU8 16 FU8 H7 H7 H 0 1 N N N -30.130 2.529 40.081 ? ? ? H7 FU8 17 FU8 H8 H8 H 0 1 N N N -29.490 3.635 38.819 ? ? ? H8 FU8 18 FU8 H9 H9 H 0 1 N N N -27.460 3.270 39.528 ? ? ? H9 FU8 19 FU8 H10 H10 H 0 1 N N N -28.100 2.162 40.788 ? ? ? H10 FU8 20 # # 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 FU8 O3 C3 TRIP N N 1 FU8 C4 N4 TRIP N N 2 FU8 C4 FE1 SING N N 3 FU8 C5 O5 DOUB N N 4 FU8 C5 FE2 SING N N 5 FU8 C5 FE1 SING N N 6 FU8 C6 FE2 SING N N 7 FU8 C6 N6 TRIP N N 8 FU8 C7 O7 TRIP N N 9 FU8 C7 FE2 SING N N 10 FU8 FE2 S1 SING N N 11 FU8 FE2 S2 SING N N 12 FU8 S1 FE1 SING N N 13 FU8 S1 C1 SING N N 14 FU8 S2 FE1 SING N N 15 FU8 S2 C2 SING N N 16 FU8 FE1 C3 SING N N 17 FU8 C2 C1 SING N N 18 FU8 C2 H7 SING N N 19 FU8 C2 H8 SING N N 20 FU8 C1 H9 SING N N 21 FU8 C1 H10 SING N N 22 # # 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 FU8 InChI InChI 1.03 "InChI=1S/C2H4S2.2CN.3CO.2Fe/c3-1-2-4;5*1-2;;/h1-2H2;;;;;;;/q;;;;2*+1;;" FU8 InChIKey InChI 1.03 MZEMAHMYMVUPIF-UHFFFAOYSA-N FU8 SMILES_CANONICAL CACTVS 3.385 "O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]" FU8 SMILES CACTVS 3.385 "O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]" FU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]" FU8 SMILES "OpenEye OEToolkits" 2.0.6 "C1C[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FU8 "Create component" 2018-07-27 EBI FU8 "Initial release" 2019-09-18 RCSB ##