data_ICZ # _chem_comp.id ICZ _chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C Fe7 Mo S7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-26 _chem_comp.pdbx_modified_date 2020-06-19 _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 723.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ICZ _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 6UG0 _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 ICZ CX C1 C 0 1 N N N 33.499 124.497 117.204 33.499 124.497 117.204 CX ICZ 1 ICZ S1A S1 S 0 1 N N N 33.851 124.677 113.945 33.851 124.677 113.945 S1A ICZ 2 ICZ S1B S2 S 0 1 N N N 32.884 121.305 117.403 32.884 121.305 117.403 S1B ICZ 3 ICZ S2A S3 S 0 1 N N N 32.114 127.185 115.833 32.114 127.185 115.833 S2A ICZ 4 ICZ S2B S4 S 0 1 N N N 30.579 123.748 115.795 30.579 123.748 115.795 S2B ICZ 5 ICZ S3B S5 S 0 1 N N N 31.236 123.906 119.466 31.236 123.906 119.466 S3B ICZ 6 ICZ S4A S6 S 0 1 N N N 35.678 126.802 116.334 35.678 126.802 116.334 S4A ICZ 7 ICZ S4B S7 S 0 1 N N N 34.798 123.161 119.977 34.798 123.161 119.977 S4B ICZ 8 ICZ FE1 FE1 FE 0 0 N N N 34.055 126.821 114.736 34.055 126.821 114.736 FE1 ICZ 9 ICZ FE2 FE2 FE 0 0 N N N 32.345 124.974 115.602 32.345 124.974 115.602 FE2 ICZ 10 ICZ FE3 FE3 FE 0 0 N N N 33.700 126.497 117.287 33.700 126.497 117.287 FE3 ICZ 11 ICZ FE4 FE4 FE 0 0 N N N 34.992 124.669 115.892 34.992 124.669 115.892 FE4 ICZ 12 ICZ FE5 FE5 FE 0 0 N N N 34.553 122.839 117.732 34.553 122.839 117.732 FE5 ICZ 13 ICZ FE6 FE6 FE 0 0 N N N 31.936 123.257 117.426 31.936 123.257 117.426 FE6 ICZ 14 ICZ FE7 FE7 FE 0 0 N N N 33.342 124.636 119.186 33.342 124.636 119.186 FE7 ICZ 15 ICZ MO1 MO1 MO 0 0 N N N 32.712 122.110 119.636 32.712 122.110 119.636 MO1 ICZ 16 # # 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 ICZ CX FE2 SING N N 1 ICZ CX FE3 SING N N 2 ICZ CX FE4 SING N N 3 ICZ CX FE5 SING N N 4 ICZ CX FE6 SING N N 5 ICZ CX FE7 SING N N 6 ICZ S1A FE1 SING N N 7 ICZ S1A FE2 SING N N 8 ICZ S1A FE4 SING N N 9 ICZ S1B FE5 SING N N 10 ICZ S1B FE6 SING N N 11 ICZ S1B MO1 SING N N 12 ICZ S2A FE1 SING N N 13 ICZ S2A FE2 SING N N 14 ICZ S2A FE3 SING N N 15 ICZ S2B FE2 SING N N 16 ICZ S2B FE6 SING N N 17 ICZ S3B FE6 SING N N 18 ICZ S3B FE7 SING N N 19 ICZ S3B MO1 SING N N 20 ICZ S4A FE1 SING N N 21 ICZ S4A FE3 SING N N 22 ICZ S4A FE4 SING N N 23 ICZ S4B FE5 SING N N 24 ICZ S4B FE7 SING N N 25 ICZ S4B MO1 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 ICZ InChI InChI 1.03 InChI=1S/C.7Fe.Mo.7S ICZ InChIKey InChI 1.03 BCCRTSRPWONJBV-UHFFFAOYSA-N ICZ SMILES_CANONICAL CACTVS 3.385 "S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5" ICZ SMILES CACTVS 3.385 "S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5" ICZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S[Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21 ICZ SMILES "OpenEye OEToolkits" 2.0.7 C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S[Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21 # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ICZ "Create component" 2019-09-26 RCSB ICZ "Initial release" 2020-06-24 RCSB ##