data_CFM # _chem_comp.id CFM _chem_comp.name "FE-MO-S CLUSTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe7 Mo S9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 775.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFM _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 1QH8 _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 CFM FE1 FE1 FE 0 0 N N N 98.001 -26.535 45.807 98.001 -26.535 45.807 FE1 CFM 1 CFM FE2 FE2 FE 0 0 N N N 98.030 -25.022 43.664 98.030 -25.022 43.664 FE2 CFM 2 CFM FE3 FE3 FE 0 0 N N N 95.894 -25.046 45.327 95.894 -25.046 45.327 FE3 CFM 3 CFM FE4 FE4 FE 0 0 N N N 96.413 -27.180 43.799 96.413 -27.180 43.799 FE4 CFM 4 CFM FE5 FE5 FE 0 0 N N N 94.937 -26.169 41.906 94.937 -26.169 41.906 FE5 CFM 5 CFM FE6 FE6 FE 0 0 N N N 96.511 -24.014 41.831 96.511 -24.014 41.831 FE6 CFM 6 CFM FE7 FE7 FE 0 0 N N N 94.420 -24.066 43.420 94.420 -24.066 43.420 FE7 CFM 7 CFM MO1 MO1 MO 0 0 N N N 94.034 -23.875 40.793 94.034 -23.875 40.793 MO1 CFM 8 CFM S1A S1A S 0 1 N N N 98.674 -27.188 43.732 98.674 -27.188 43.732 S1A CFM 9 CFM S4A S4A S 0 1 N N N 95.858 -27.131 46.008 95.858 -27.131 46.008 S4A CFM 10 CFM S3A S3A S 0 1 N N N 95.286 -28.364 42.276 95.286 -28.364 42.276 S3A CFM 11 CFM S2A S2A S 0 1 N N N 97.943 -24.367 45.730 97.943 -24.367 45.730 S2A CFM 12 CFM S1B S1B S 0 1 N N N 95.779 -25.238 40.017 95.779 -25.238 40.017 S1B CFM 13 CFM S2B S2B S 0 1 N N N 98.609 -23.670 42.057 98.609 -23.670 42.057 S2B CFM 14 CFM S3B S3B S 0 1 N N N 95.088 -22.325 42.191 95.088 -22.325 42.191 S3B CFM 15 CFM S4B S4B S 0 1 N N N 92.941 -25.242 42.314 92.941 -25.242 42.314 S4B CFM 16 CFM S5 S5 S 0 1 N N N 94.112 -23.751 45.541 94.112 -23.751 45.541 S5 CFM 17 # 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 CFM FE1 S1A SING N N 1 CFM FE1 S4A SING N N 2 CFM FE1 S2A SING N N 3 CFM FE2 S1A SING N N 4 CFM FE2 S2A SING N N 5 CFM FE2 S2B SING N N 6 CFM FE3 S4A SING N N 7 CFM FE3 S2A SING N N 8 CFM FE3 S5 SING N N 9 CFM FE4 S1A SING N N 10 CFM FE4 S4A SING N N 11 CFM FE4 S3A SING N N 12 CFM FE5 S3A SING N N 13 CFM FE5 S1B SING N N 14 CFM FE5 S4B SING N N 15 CFM FE6 S1B SING N N 16 CFM FE6 S2B SING N N 17 CFM FE6 S3B SING N N 18 CFM FE7 S3B SING N N 19 CFM FE7 S4B SING N N 20 CFM FE7 S5 SING N N 21 CFM MO1 S1B SING N N 22 CFM MO1 S3B SING N N 23 CFM MO1 S4B SING N N 24 # 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 CFM InChI InChI 1.06 InChI=1S/7Fe.Mo.9S CFM InChIKey InChI 1.06 UZRXIPMKRKMLQF-UHFFFAOYSA-N CFM SMILES_CANONICAL CACTVS 3.385 "S1[Fe]S[Fe]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2" CFM SMILES CACTVS 3.385 "S1[Fe]S[Fe]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2" CFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Mo]6[S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48" CFM SMILES "OpenEye OEToolkits" 2.0.7 "S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Mo]6[S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CFM "Create component" 1999-07-08 RCSB CFM "Modify descriptor" 2023-09-23 RCSB #