data_FV2 # _chem_comp.id FV2 _chem_comp.name "Mo8 cluster" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Mo8 O30" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-31 _chem_comp.pdbx_modified_date 2018-11-30 _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 1247.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FV2 _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 6GX4 _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 FV2 O3 O1 O 0 1 N N N 45.833 35.107 31.117 45.833 35.107 31.117 O3 FV2 1 FV2 O1 O2 O 0 1 N N N 43.810 35.479 33.444 43.810 35.479 33.444 O1 FV2 2 FV2 O11 O3 O 0 1 N N N 47.080 30.503 31.547 47.080 30.503 31.547 O11 FV2 3 FV2 O12 O4 O 0 1 N N N 46.337 30.952 34.391 46.337 30.952 34.391 O12 FV2 4 FV2 O13 O5 O 0 1 N N N 42.421 29.747 28.242 42.421 29.747 28.242 O13 FV2 5 FV2 O14 O6 O 0 1 N N N 44.151 30.535 26.572 44.151 30.535 26.572 O14 FV2 6 FV2 O15 O7 O 0 1 N N N 42.548 32.350 27.040 42.548 32.350 27.040 O15 FV2 7 FV2 O16 O8 O 0 1 N N N 48.022 30.539 29.200 48.022 30.539 29.200 O16 FV2 8 FV2 O17 O9 O 0 1 N N N 46.733 32.304 26.240 46.733 32.304 26.240 O17 FV2 9 FV2 O18 O10 O 0 1 N N N 49.960 30.820 31.816 49.960 30.820 31.816 O18 FV2 10 FV2 O19 O11 O 0 1 N N N 47.794 28.218 29.954 47.794 28.218 29.954 O19 FV2 11 FV2 O2 O12 O 0 1 N N N 43.139 34.921 30.662 43.139 34.921 30.662 O2 FV2 12 FV2 O20 O13 O 0 1 N N N 48.182 32.358 27.828 48.182 32.358 27.828 O20 FV2 13 FV2 O22 O14 O 0 1 N N N 45.500 32.205 28.512 45.500 32.205 28.512 O22 FV2 14 FV2 O24 O15 O 0 1 N N N 42.808 32.980 32.546 42.808 32.980 32.546 O24 FV2 15 FV2 O25 O16 O 0 1 N N N 44.437 30.367 29.969 44.437 30.367 29.969 O25 FV2 16 FV2 O26 O17 O 0 1 N N N 47.772 32.692 32.314 47.772 32.692 32.314 O26 FV2 17 FV2 O27 O18 O 0 1 N N N 46.670 36.341 33.058 46.670 36.341 33.058 O27 FV2 18 FV2 O28 O19 O 0 1 N N N 45.933 29.328 27.891 45.933 29.328 27.891 O28 FV2 19 FV2 O29 O20 O 0 1 N N N 47.961 30.085 26.232 47.961 30.085 26.232 O29 FV2 20 FV2 O33 O21 O 0 1 N N N 48.263 34.975 33.992 48.263 34.975 33.992 O33 FV2 21 FV2 O34 O22 O 0 1 N N N 49.812 32.788 29.896 49.812 32.788 29.896 O34 FV2 22 FV2 O35 O23 O 0 1 N N N 47.265 32.895 30.224 47.265 32.895 30.224 O35 FV2 23 FV2 O36 O24 O 0 1 N N N 45.669 28.172 30.688 45.669 28.172 30.688 O36 FV2 24 FV2 O4 O25 O 0 1 N N N 45.800 33.627 33.150 45.800 33.627 33.150 O4 FV2 25 FV2 O5 O26 O 0 1 N N N 44.908 32.590 31.264 44.908 32.590 31.264 O5 FV2 26 FV2 O6 O27 O 0 1 N N N 42.458 32.351 29.457 42.458 32.351 29.457 O6 FV2 27 FV2 O7 O28 O 0 1 N N N 44.304 30.613 32.583 44.304 30.613 32.583 O7 FV2 28 FV2 O8 O29 O 0 1 N N N 41.963 30.400 31.869 41.963 30.400 31.869 O8 FV2 29 FV2 O9 O30 O 0 1 N N N 48.726 35.404 31.120 48.726 35.404 31.120 O9 FV2 30 FV2 MO1 MO1 MO 0 0 N N N 44.221 34.335 32.069 44.221 34.335 32.069 MO1 FV2 31 FV2 MO2 MO2 MO 0 0 N N N 43.175 31.560 31.238 43.175 31.560 31.238 MO2 FV2 32 FV2 MO3 MO3 MO 0 0 N N N 47.356 34.734 32.397 47.356 34.734 32.397 MO3 FV2 33 FV2 MO4 MO4 MO 0 0 N N N 46.008 31.630 32.762 46.008 31.630 32.762 MO4 FV2 34 FV2 MO5 MO5 MO 0 0 N N N 43.612 31.116 28.206 43.612 31.116 28.206 MO5 FV2 35 FV2 MO6 MO6 MO 0 0 N N N 48.621 31.521 30.861 48.621 31.521 30.861 MO6 FV2 36 FV2 MO7 MO7 MO 0 0 N N N 46.400 29.629 29.920 46.400 29.629 29.920 MO7 FV2 37 FV2 MO8 MO8 MO 0 0 N N N 46.892 31.067 27.615 46.892 31.067 27.615 MO8 FV2 38 # 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 FV2 O3 MO1 SING N N 1 FV2 O3 MO3 SING N N 2 FV2 O1 MO1 SING N N 3 FV2 O11 MO4 SING N N 4 FV2 O11 MO6 SING N N 5 FV2 O11 MO7 SING N N 6 FV2 O12 MO4 SING N N 7 FV2 O13 MO5 SING N N 8 FV2 O14 MO5 SING N N 9 FV2 O15 MO5 SING N N 10 FV2 O16 MO6 SING N N 11 FV2 O16 MO7 SING N N 12 FV2 O16 MO8 SING N N 13 FV2 O17 MO8 SING N N 14 FV2 O18 MO6 SING N N 15 FV2 O19 MO7 SING N N 16 FV2 O2 MO1 SING N N 17 FV2 O20 MO8 SING N N 18 FV2 O22 MO5 SING N N 19 FV2 O22 MO8 SING N N 20 FV2 O24 MO1 SING N N 21 FV2 O24 MO2 SING N N 22 FV2 O25 MO2 SING N N 23 FV2 O25 MO5 SING N N 24 FV2 O25 MO7 SING N N 25 FV2 O26 MO3 SING N N 26 FV2 O26 MO4 SING N N 27 FV2 O26 MO6 SING N N 28 FV2 O27 MO3 SING N N 29 FV2 O28 MO7 SING N N 30 FV2 O28 MO8 SING N N 31 FV2 O29 MO8 SING N N 32 FV2 O33 MO3 SING N N 33 FV2 O34 MO6 SING N N 34 FV2 O35 MO6 SING N N 35 FV2 O36 MO7 SING N N 36 FV2 O4 MO1 SING N N 37 FV2 O4 MO3 SING N N 38 FV2 O4 MO4 SING N N 39 FV2 O5 MO1 SING N N 40 FV2 O5 MO2 SING N N 41 FV2 O5 MO4 SING N N 42 FV2 O6 MO2 SING N N 43 FV2 O6 MO5 SING N N 44 FV2 O7 MO2 SING N N 45 FV2 O7 MO4 SING N N 46 FV2 O8 MO2 SING N N 47 FV2 O9 MO3 SING N N 48 # 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 FV2 InChI InChI 1.03 InChI=1S/8Mo.18H2O.12O/h;;;;;;;;18*1H2;;;;;;;;;;;;/q2*+1;2*+2;4*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-18 FV2 InChIKey InChI 1.03 OYDJOMQLWBZCKT-UHFFFAOYSA-A FV2 SMILES_CANONICAL CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]45O[Mo](O[Mo](O[Mo]1O2)O3)O[Mo](O4)O5" FV2 SMILES CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]45O[Mo](O[Mo](O[Mo]1O2)O3)O[Mo](O4)O5" FV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[O][Mo]12(O[Mo]3(O[Mo]456(O3[Mo]7(O1)(O2[Mo]8(O7[Mo]91(O4)(O8[Mo]2(O9[Mo](O15)(O2)(O6)([O])[O])([O])([O])[O])[O])([O])([O])[O])([O])[O])[O])([O])([O])[O])([O])[O]" FV2 SMILES "OpenEye OEToolkits" 2.0.6 "[O][Mo]12(O[Mo]3(O[Mo]456(O3[Mo]7(O1)(O2[Mo]8(O7[Mo]91(O4)(O8[Mo]2(O9[Mo](O15)(O2)(O6)([O])[O])([O])([O])[O])[O])([O])([O])[O])([O])[O])[O])([O])([O])[O])([O])[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 FV2 "Other modification" 2018-07-31 EBI FV2 "Initial release" 2018-12-05 RCSB #