data_6ML # _chem_comp.id 6ML _chem_comp.name "oxygen-damaged SF4" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe4 O2 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-09 _chem_comp.pdbx_modified_date 2017-03-17 _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 383.639 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ML _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 5JSH _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 6ML FE1 FE1 FE 0 0 N N N 133.328 -24.710 32.967 133.328 -24.710 32.967 FE1 6ML 1 6ML FE2 FE2 FE 0 0 N N N 135.782 -26.661 32.682 135.782 -26.661 32.682 FE2 6ML 2 6ML FE3 FE3 FE 0 0 N N N 132.360 -25.799 35.214 132.360 -25.799 35.214 FE3 6ML 3 6ML FE4 FE4 FE 0 0 N N N 132.938 -27.920 33.775 132.938 -27.920 33.775 FE4 6ML 4 6ML S1 S1 S 0 1 N N N 136.666 -26.359 34.728 136.666 -26.359 34.728 S1 6ML 5 6ML S2 S2 S 0 1 N N N 133.739 -24.056 35.067 133.739 -24.056 35.067 S2 6ML 6 6ML S3 S3 S 0 1 N N N 131.670 -26.205 33.107 131.670 -26.205 33.107 S3 6ML 7 6ML S4 S4 S 0 1 N N N 133.582 -27.531 35.871 133.582 -27.531 35.871 S4 6ML 8 6ML O24 O1 O 0 1 N N N 134.434 -27.942 32.641 134.434 -27.942 32.641 O24 6ML 9 6ML O12 O2 O 0 1 N N N 134.953 -25.091 32.125 134.953 -25.091 32.125 O12 6ML 10 # 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 6ML O12 FE2 SING N N 1 6ML O12 FE1 SING N N 2 6ML O24 FE2 SING N N 3 6ML O24 FE4 SING N N 4 6ML FE2 S1 SING N N 5 6ML FE1 S3 SING N N 6 6ML FE1 S2 SING N N 7 6ML S3 FE4 SING N N 8 6ML S3 FE3 SING N N 9 6ML FE4 S4 SING N N 10 6ML S2 FE3 SING N N 11 6ML FE3 S4 SING 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 6ML InChI InChI 1.03 InChI=1S/4Fe.2O.H2S.3S/h;;;;;;1H2;;;/q;;;+1;;;;;;/p-1 6ML InChIKey InChI 1.03 DCVJTSMMUVGUAG-UHFFFAOYSA-M 6ML SMILES_CANONICAL CACTVS 3.385 "S.O1[Fe]O[Fe]2S[Fe](S[Fe]1)S2" 6ML SMILES CACTVS 3.385 "S.O1[Fe]O[Fe]2S[Fe](S[Fe]1)S2" 6ML SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "O1[Fe](O[Fe]2S[Fe]3[S]2[Fe]1S3)[S]" 6ML SMILES "OpenEye OEToolkits" 2.0.5 "O1[Fe](O[Fe]2S[Fe]3[S]2[Fe]1S3)[S]" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ML "Create component" 2016-05-09 EBI 6ML "Other modification" 2016-05-25 RCSB 6ML "Other modification" 2016-06-02 RCSB 6ML "Initial release" 2017-03-22 RCSB #