data_J7T # _chem_comp.id J7T _chem_comp.name "molybdate cluster" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Mo9 O31" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-09 _chem_comp.pdbx_modified_date 2019-02-15 _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 1359.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J7T _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 6H8B _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 J7T O7 O1 O 0 1 N N N 48.609 22.978 23.345 48.609 22.978 23.345 O7 J7T 1 J7T O14 O2 O 0 1 N N N 49.238 22.764 19.720 49.238 22.764 19.720 O14 J7T 2 J7T O23 O3 O 0 1 N N N 51.524 22.994 17.704 51.524 22.994 17.704 O23 J7T 3 J7T O25 O4 O 0 1 N N N 48.487 24.517 21.276 48.487 24.517 21.276 O25 J7T 4 J7T O1 O5 O 0 1 N N N 49.348 25.797 27.257 49.348 25.797 27.257 O1 J7T 5 J7T O10 O6 O 0 1 N N N 52.593 25.161 27.552 52.593 25.161 27.552 O10 J7T 6 J7T O11 O7 O 0 1 N N N 51.042 23.507 21.652 51.042 23.507 21.652 O11 J7T 7 J7T O12 O8 O 0 1 N N N 51.185 21.374 23.857 51.185 21.374 23.857 O12 J7T 8 J7T O13 O9 O 0 1 N N N 46.667 23.321 19.314 46.667 23.321 19.314 O13 J7T 9 J7T O15 O10 O 0 1 N N N 47.321 25.962 19.456 47.321 25.962 19.456 O15 J7T 10 J7T O16 O11 O 0 1 N N N 50.226 24.923 19.641 50.226 24.923 19.641 O16 J7T 11 J7T O17 O12 O 0 1 N N N 52.956 23.819 19.939 52.956 23.819 19.939 O17 J7T 12 J7T O18 O13 O 0 1 N N N 54.725 25.060 22.091 54.725 25.060 22.091 O18 J7T 13 J7T O19 O14 O 0 1 N N N 53.901 22.271 22.105 53.901 22.271 22.105 O19 J7T 14 J7T O2 O15 O 0 1 N N N 49.042 27.644 25.019 49.042 27.644 25.019 O2 J7T 15 J7T O20 O16 O 0 1 N N N 52.112 25.926 21.728 52.112 25.926 21.728 O20 J7T 16 J7T O21 O17 O 0 1 N N N 51.465 21.275 20.216 51.465 21.275 20.216 O21 J7T 17 J7T O22 O18 O 0 1 N N N 49.542 27.384 21.043 49.542 27.384 21.043 O22 J7T 18 J7T O24 O19 O 0 1 N N N 47.941 24.975 24.925 47.941 24.975 24.925 O24 J7T 19 J7T O26 O20 O 0 1 N N N 52.331 24.317 23.643 52.331 24.317 23.643 O26 J7T 20 J7T O27 O21 O 0 1 N N N 53.416 23.074 26.134 53.416 23.074 26.134 O27 J7T 21 J7T O28 O22 O 0 1 N N N 48.426 24.453 17.354 48.426 24.453 17.354 O28 J7T 22 J7T O29 O23 O 0 1 N N N 56.131 22.620 23.810 56.131 22.620 23.810 O29 J7T 23 J7T O3 O24 O 0 1 N N N 51.486 26.151 25.120 51.486 26.151 25.120 O3 J7T 24 J7T O30 O25 O 0 1 N N N 53.693 19.991 24.254 53.693 19.991 24.254 O30 J7T 25 J7T O31 O26 O 0 1 N N N 56.042 20.732 26.896 56.042 20.732 26.896 O31 J7T 26 J7T O4 O27 O 0 1 N N N 50.691 23.907 25.300 50.691 23.907 25.300 O4 J7T 27 J7T O5 O28 O 0 1 N N N 49.715 25.281 23.388 49.715 25.281 23.388 O5 J7T 28 J7T O6 O29 O 0 1 N N N 46.773 26.384 22.812 46.773 26.384 22.812 O6 J7T 29 J7T O8 O30 O 0 1 N N N 46.142 23.743 22.852 46.142 23.743 22.852 O8 J7T 30 J7T O9 O31 O 0 1 N N N 54.194 25.665 25.400 54.194 25.665 25.400 O9 J7T 31 J7T MO1 MO1 MO 0 0 N N N 49.570 25.935 25.415 49.570 25.935 25.415 MO1 J7T 32 J7T MO2 MO2 MO 0 0 N N N 47.493 24.824 23.030 47.493 24.824 23.030 MO2 J7T 33 J7T MO3 MO3 MO 0 0 N N N 52.647 24.617 25.767 52.647 24.617 25.767 MO3 J7T 34 J7T MO4 MO4 MO 0 0 N N N 50.515 23.041 23.598 50.515 23.041 23.598 MO4 J7T 35 J7T MO5 MO5 MO 0 0 N N N 48.163 24.246 19.135 48.163 24.246 19.135 MO5 J7T 36 J7T MO6 MO6 MO 0 0 N N N 53.273 24.011 21.906 53.273 24.011 21.906 MO6 J7T 37 J7T MO7 MO7 MO 0 0 N N N 51.205 22.923 19.552 51.205 22.923 19.552 MO7 J7T 38 J7T MO8 MO8 MO 0 0 N N N 50.228 25.802 21.365 50.228 25.802 21.365 MO8 J7T 39 J7T MO9 MO9 MO 0 0 N N N 54.819 21.601 25.271 54.819 21.601 25.271 MO9 J7T 40 # 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 J7T O7 MO2 SING N N 1 J7T O7 MO4 SING N N 2 J7T O14 MO5 SING N N 3 J7T O14 MO7 SING N N 4 J7T O23 MO7 SING N N 5 J7T O25 MO2 SING N N 6 J7T O25 MO5 SING N N 7 J7T O25 MO8 SING N N 8 J7T O1 MO1 SING N N 9 J7T O10 MO3 SING N N 10 J7T O11 MO4 SING N N 11 J7T O11 MO6 SING N N 12 J7T O11 MO7 SING N N 13 J7T O12 MO4 SING N N 14 J7T O13 MO5 SING N N 15 J7T O15 MO5 SING N N 16 J7T O16 MO5 SING N N 17 J7T O16 MO7 SING N N 18 J7T O16 MO8 SING N N 19 J7T O17 MO6 SING N N 20 J7T O17 MO7 SING N N 21 J7T O18 MO6 SING N N 22 J7T O19 MO6 SING N N 23 J7T O2 MO1 SING N N 24 J7T O20 MO6 SING N N 25 J7T O20 MO8 SING N N 26 J7T O21 MO7 SING N N 27 J7T O22 MO8 SING N N 28 J7T O24 MO1 SING N N 29 J7T O24 MO2 SING N N 30 J7T O26 MO3 SING N N 31 J7T O26 MO4 SING N N 32 J7T O26 MO6 SING N N 33 J7T O27 MO3 SING N N 34 J7T O27 MO9 SING N N 35 J7T O28 MO5 SING N N 36 J7T O29 MO9 SING N N 37 J7T O3 MO1 SING N N 38 J7T O3 MO3 SING N N 39 J7T O30 MO9 SING N N 40 J7T O31 MO9 SING N N 41 J7T O4 MO1 SING N N 42 J7T O4 MO3 SING N N 43 J7T O4 MO4 SING N N 44 J7T O5 MO1 SING N N 45 J7T O5 MO2 SING N N 46 J7T O5 MO4 SING N N 47 J7T O5 MO8 SING N N 48 J7T O6 MO2 SING N N 49 J7T O8 MO2 SING N N 50 J7T O9 MO3 SING N N 51 # 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 J7T InChI InChI 1.03 InChI=1S/9Mo.18H2O.13O/h;;;;;;;;;18*1H2;;;;;;;;;;;;;/q2*+1;5*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-18 J7T InChIKey InChI 1.03 OPVBNKHERKYGEI-UHFFFAOYSA-A J7T SMILES_CANONICAL CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O[Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234" J7T SMILES CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O[Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234" J7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O5[Mo]1(O8)(O[Mo]2(O1[Mo]1(O63[Mo](O12)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]" J7T SMILES "OpenEye OEToolkits" 2.0.7 "[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O5[Mo]1(O8)(O[Mo]2(O1[Mo]1(O63[Mo](O12)(O4)(O7)([O])[O])(O9)[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 J7T "Create component" 2019-02-09 RCSB J7T "Initial release" 2019-02-20 RCSB #