data_4WV # _chem_comp.id 4WV _chem_comp.name "bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Fe2 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "oxodithiolato-bridged [2Fe2S] cluster" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2015-06-15 _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 355.938 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WV _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 5BYQ _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 4WV O1 O1 O 0 1 N N N 16.774 2.843 40.651 16.774 2.843 40.651 O1 4WV 1 4WV C1 C1 C 0 1 N N N 18.168 3.311 40.853 18.168 3.311 40.853 C1 4WV 2 4WV C2 C2 C 0 1 N N N 15.956 3.911 39.987 15.956 3.911 39.987 C2 4WV 3 4WV C3 C3 C 0 1 N N N 15.939 7.754 42.081 15.939 7.754 42.081 C3 4WV 4 4WV C4 C4 C 0 1 N N N 18.369 7.152 42.954 18.369 7.152 42.954 C4 4WV 5 4WV C5 C5 C 0 1 N N N 16.334 6.161 43.896 16.334 6.161 43.896 C5 4WV 6 4WV C6 C6 C 0 1 N N N 14.302 4.341 44.118 14.302 4.341 44.118 C6 4WV 7 4WV C7 C7 C 0 1 N N N 16.923 3.776 44.893 16.923 3.776 44.893 C7 4WV 8 4WV O7 O2 O 1 1 N N N 17.370 3.282 45.847 17.370 3.282 45.847 O7 4WV 9 4WV FE2 FE1 FE 0 0 N N N 16.120 4.367 43.450 16.120 4.367 43.450 FE2 4WV 10 4WV O5 O3 O 0 1 N N N 16.077 6.704 44.931 16.077 6.704 44.931 O5 4WV 11 4WV N6 N1 N 0 1 N N N 13.201 4.432 44.397 13.201 4.432 44.397 N6 4WV 12 4WV S1 S1 S 0 1 N N N 18.118 4.379 42.372 18.118 4.379 42.372 S1 4WV 13 4WV S2 S2 S 0 1 N N N 15.243 4.988 41.371 15.243 4.988 41.371 S2 4WV 14 4WV FE1 FE2 FE 0 0 N N N 16.967 6.348 42.082 16.967 6.348 42.082 FE1 4WV 15 4WV O3 O4 O 1 1 N N N 15.215 8.709 41.878 15.215 8.709 41.878 O3 4WV 16 4WV N4 N2 N 0 1 N N N 19.311 7.670 43.516 19.311 7.670 43.516 N4 4WV 17 4WV H1 H1 H 0 1 N N N 18.842 2.456 41.007 18.842 2.455 41.007 H1 4WV 18 4WV H2 H2 H 0 1 N N N 18.507 3.894 39.984 18.507 3.894 39.984 H2 4WV 19 4WV H3 H3 H 0 1 N N N 16.590 4.517 39.323 16.590 4.517 39.323 H3 4WV 20 4WV H4 H4 H 0 1 N N N 15.142 3.457 39.402 15.142 3.457 39.402 H4 4WV 21 # # 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 4WV O1 C1 SING N N 1 4WV O1 C2 SING N N 2 4WV C1 S1 SING N N 3 4WV C2 S2 SING N N 4 4WV C3 FE1 SING N N 5 4WV C3 O3 TRIP N N 6 4WV C4 FE1 SING N N 7 4WV C4 N4 TRIP N N 8 4WV C5 FE2 SING N N 9 4WV C5 O5 DOUB N N 10 4WV C5 FE1 SING N N 11 4WV C6 FE2 SING N N 12 4WV C6 N6 TRIP N N 13 4WV C7 O7 TRIP N N 14 4WV C7 FE2 SING N N 15 4WV FE2 S1 SING N N 16 4WV FE2 S2 SING N N 17 4WV S1 FE1 SING N N 18 4WV S2 FE1 SING N N 19 4WV C1 H1 SING N N 20 4WV C1 H2 SING N N 21 4WV C2 H3 SING N N 22 4WV C2 H4 SING N N 23 # # 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 4WV InChI InChI 1.03 "InChI=1S/C2H4OS2.2CN.3CO.2Fe/c4-1-3-2-5;5*1-2;;/h1-2H2;;;;;;;/q;;;;2*+1;;" 4WV InChIKey InChI 1.03 TZKTVWBTVZTYNZ-UHFFFAOYSA-N 4WV SMILES_CANONICAL CACTVS 3.385 "O=C1[Fe]|2(S|3COCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]" 4WV SMILES CACTVS 3.385 "O=C1[Fe]|2(S|3COCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]" 4WV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1OC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]" 4WV SMILES "OpenEye OEToolkits" 1.7.6 "C1OC[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 4WV "Create component" 2015-06-15 EBI 4WV "Modify value order" 2015-06-26 EBI 4WV "Initial release" 2015-11-11 RCSB 4WV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4WV _pdbx_chem_comp_synonyms.name "oxodithiolato-bridged [2Fe2S] cluster" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##