data_4WW # _chem_comp.id 4WW _chem_comp.name ;bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~] diiron(2+) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Fe2 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "propane-dithiolato-bridged [2Fe2S] cluster" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2015-06-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 353.965 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WW _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 5BYR _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 4WW C2 C1 C 0 1 N N N 12.065 4.031 37.978 ? ? ? C2 4WW 1 4WW C1 C2 C 0 1 N N N 14.244 3.523 39.058 ? ? ? C1 4WW 2 4WW S1 S1 S 0 1 N N N 14.347 4.718 40.466 ? ? ? S1 4WW 3 4WW C3 C3 C 0 1 N N N 12.037 7.972 39.944 ? ? ? C3 4WW 4 4WW S2 S2 S 0 1 N N N 11.457 5.271 39.281 ? ? ? S2 4WW 5 4WW O7 O1 O 1 1 N N N 13.222 3.686 43.842 ? ? ? O7 4WW 6 4WW C7 C4 C 0 1 N N N 12.764 4.159 42.893 ? ? ? C7 4WW 7 4WW FE2 FE1 FE 0 0 N N N 12.127 4.717 41.351 ? ? ? FE2 4WW 8 4WW C5 C5 C 0 1 N N N 12.355 6.590 41.773 ? ? ? C5 4WW 9 4WW O5 O2 O 0 1 N N N 11.937 6.995 42.797 ? ? ? O5 4WW 10 4WW C6 C6 C 0 1 N N N 10.256 4.687 41.828 ? ? ? C6 4WW 11 4WW N6 N1 N 0 1 N N N 9.164 4.821 42.007 ? ? ? N6 4WW 12 4WW FE1 FE2 FE 0 0 N N N 13.107 6.624 40.043 ? ? ? FE1 4WW 13 4WW O3 O3 O 1 1 N N N 11.458 9.015 39.779 ? ? ? O3 4WW 14 4WW C4 C7 C 0 1 N N N 14.500 7.535 40.845 ? ? ? C4 4WW 15 4WW N4 N2 N 0 1 N N N 15.338 8.029 41.563 ? ? ? N4 4WW 16 4WW C10 C8 C 0 1 N N N 12.950 2.930 38.561 ? ? ? C10 4WW 17 4WW H1 H1 H 0 1 N N N 11.189 3.562 37.506 ? ? ? H1 4WW 18 4WW H2 H2 H 0 1 N N N 12.642 4.578 37.218 ? ? ? H2 4WW 19 4WW H3 H3 H 0 1 N N N 14.690 4.038 38.194 ? ? ? H3 4WW 20 4WW H4 H4 H 0 1 N N N 14.876 2.669 39.342 ? ? ? H4 4WW 21 4WW H11 H11 H 0 1 N N N 12.426 2.445 39.398 ? ? ? H11 4WW 22 4WW H12 H12 H 0 1 N N N 13.166 2.184 37.782 ? ? ? H12 4WW 23 # # 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 4WW C2 S2 SING N N 1 4WW C2 C10 SING N N 2 4WW C1 S1 SING N N 3 4WW C1 C10 SING N N 4 4WW S1 FE2 SING N N 5 4WW S1 FE1 SING N N 6 4WW C3 FE1 SING N N 7 4WW C3 O3 TRIP N N 8 4WW S2 FE2 SING N N 9 4WW S2 FE1 SING N N 10 4WW O7 C7 TRIP N N 11 4WW C7 FE2 SING N N 12 4WW FE2 C5 SING N N 13 4WW FE2 C6 SING N N 14 4WW C5 O5 DOUB N N 15 4WW C5 FE1 SING N N 16 4WW C6 N6 TRIP N N 17 4WW FE1 C4 SING N N 18 4WW C4 N4 TRIP N N 19 4WW C2 H1 SING N N 20 4WW C2 H2 SING N N 21 4WW C1 H3 SING N N 22 4WW C1 H4 SING N N 23 4WW C10 H11 SING N N 24 4WW C10 H12 SING N N 25 # # 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 4WW InChI InChI 1.03 "InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5;5*1-2;;/h1-3H2;;;;;;;/q;;;;2*+1;;" 4WW InChIKey InChI 1.03 POEKPSQXPZCVMK-UHFFFAOYSA-N 4WW SMILES_CANONICAL CACTVS 3.385 "O=C1[Fe]|2(S|3CCCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]" 4WW SMILES CACTVS 3.385 "O=C1[Fe]|2(S|3CCCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]" 4WW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[S]2[Fe]3(C(=O)[Fe]2([S]3C1)(C#N)C#[O+])(C#N)C#[O+]" 4WW SMILES "OpenEye OEToolkits" 1.7.6 "C1C[S]2[Fe]3(C(=O)[Fe]2([S]3C1)(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 4WW "Create component" 2015-06-15 EBI 4WW "Modify value order" 2015-06-26 EBI 4WW "Initial release" 2015-11-11 RCSB 4WW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4WW _pdbx_chem_comp_synonyms.name "propane-dithiolato-bridged [2Fe2S] cluster" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##