data_HC0 # _chem_comp.id HC0 _chem_comp.name "2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 Fe2 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-24 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 366.936 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HC0 _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 1C4C _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 HC0 FE1 FE1 FE 0 0 N N N 51.683 22.203 17.717 51.683 22.203 17.717 FE1 HC0 1 HC0 FE2 FE2 FE 0 0 N N N 49.549 21.931 19.173 49.549 21.931 19.173 FE2 HC0 2 HC0 S1 S1 S 0 1 N N N 49.707 23.348 17.350 49.707 23.348 17.350 S1 HC0 3 HC0 S2 S2 S 0 1 N N N 51.311 23.213 19.876 51.311 23.213 19.876 S2 HC0 4 HC0 O1 O1 O 0 1 N N N 50.076 25.405 19.007 50.076 25.405 19.007 O1 HC0 5 HC0 O8 O8 O 0 1 N N N 47.780 23.943 20.339 47.780 23.943 20.339 O8 HC0 6 HC0 O3 O3 O 0 1 N N N 54.172 20.853 18.528 54.172 20.853 18.528 O3 HC0 7 HC0 O4 O4 O 0 1 N N N 51.592 21.050 14.981 51.592 21.050 14.981 O4 HC0 8 HC0 O5 O5 O 0 1 N N N 50.612 19.395 17.923 50.612 19.395 17.923 O5 HC0 9 HC0 O6 O6 O 0 1 N N N 49.636 20.238 21.621 49.636 20.238 21.621 O6 HC0 10 HC0 O7 O7 O 0 1 N N N 47.296 20.401 18.084 47.296 20.401 18.084 O7 HC0 11 HC0 C3 C3 C 0 1 N N N 53.233 21.372 18.209 53.233 21.372 18.209 C3 HC0 12 HC0 C4 C4 C 0 1 N N N 51.649 21.479 16.035 51.649 21.479 16.035 C4 HC0 13 HC0 C5 C5 C 0 1 N N N 50.795 20.399 18.390 50.795 20.399 18.390 C5 HC0 14 HC0 C6 C6 C 0 1 N N N 49.578 20.903 20.706 49.578 20.903 20.706 C6 HC0 15 HC0 C7 C7 C 0 1 N N N 48.140 20.994 18.493 48.140 20.994 18.493 C7 HC0 16 HC0 C8 C8 C 0 1 N N N 48.465 23.169 19.909 48.465 23.169 19.909 C8 HC0 17 HC0 HO11 HO11 H 0 0 N N N 50.576 26.154 18.705 50.576 26.154 18.705 HO11 HC0 18 HC0 HO12 HO12 H 0 0 N N N 49.186 25.466 18.681 49.186 25.466 18.681 HO12 HC0 19 HC0 H33 H33 H 0 1 N N N 53.754 21.831 17.382 53.754 21.831 17.382 H33 HC0 20 HC0 H44 H44 H 0 1 N N N 52.561 20.934 16.229 52.561 20.934 16.229 H44 HC0 21 HC0 H66 H66 H 0 1 N N N 48.838 21.534 21.177 48.838 21.534 21.177 H66 HC0 22 HC0 H77 H77 H 0 1 N N N 47.605 21.912 18.302 47.605 21.912 18.302 H77 HC0 23 HC0 H88 H88 H 0 1 N N N 48.890 22.983 20.884 48.890 22.983 20.884 H88 HC0 24 # 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 HC0 FE1 FE2 SING N N 1 HC0 FE1 S1 SING N N 2 HC0 FE1 S2 SING N N 3 HC0 FE1 O1 SING N N 4 HC0 FE1 C3 SING N N 5 HC0 FE1 C4 SING N N 6 HC0 FE1 C5 SING N N 7 HC0 FE2 S1 SING N N 8 HC0 FE2 S2 SING N N 9 HC0 FE2 C5 SING N N 10 HC0 FE2 C6 SING N N 11 HC0 FE2 C7 SING N N 12 HC0 FE2 C8 SING N N 13 HC0 O1 HO11 SING N N 14 HC0 O1 HO12 SING N N 15 HC0 O8 C8 DOUB N N 16 HC0 O3 C3 DOUB N N 17 HC0 O4 C4 DOUB N N 18 HC0 O5 C5 DOUB N N 19 HC0 O6 C6 DOUB N N 20 HC0 O7 C7 DOUB N N 21 HC0 C3 H33 SING N N 22 HC0 C4 H44 SING N N 23 HC0 C6 H66 SING N N 24 HC0 C7 H77 SING N N 25 HC0 C8 H88 SING N N 26 # 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 HC0 InChI InChI 1.06 InChI=1S/5CHO.CO.2Fe.H2O.2S/c6*1-2;;;;;/h5*1H;;;;1H2;; HC0 InChIKey InChI 1.06 RBPZXAJPLJEKDC-UHFFFAOYSA-N HC0 SMILES_CANONICAL CACTVS 3.385 "O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)(C=O)C2=O)C=O" HC0 SMILES CACTVS 3.385 "O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)(C=O)C2=O)C=O" HC0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(=O)[Fe]123(C(=O)[Fe]1(S2)(S3)(C=O)(C=O)[OH2])(C=O)C=O" HC0 SMILES "OpenEye OEToolkits" 2.0.7 "C(=O)[Fe]123(C(=O)[Fe]1(S2)(S3)(C=O)(C=O)[OH2])(C=O)C=O" # _pdbx_chem_comp_identifier.comp_id HC0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-$l^{3}-oxidanyl-5-oxidanylidene-2,4-dithia-1$l^{7},3$l^{7}-diferratricyclo[1.1.1.0^{1,3}]pentane-1,1,1,3,3-pentacarbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HC0 "Create component" 1999-08-24 RCSB HC0 "Modify descriptor" 2023-09-23 RCSB #