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 ? _chem_comp.pdbx_initial_date 2019-02-09 _chem_comp.pdbx_modified_date 2026-09-16 _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 ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _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 _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 -2 1 N N N N N N 48.609 22.978 23.345 48.937 23.192 23.300 O7 J7T 1 J7T O14 O2 O -2 1 N N N N N N 49.238 22.764 19.720 49.309 22.945 19.948 O14 J7T 2 J7T O23 O3 O -2 1 N N N N N N 51.524 22.994 17.704 51.331 22.954 18.510 O23 J7T 3 J7T O25 O4 O -2 1 N N N N N N 48.487 24.517 21.276 48.667 24.741 21.331 O25 J7T 4 J7T O1 O5 O -2 1 N N N N N N 49.348 25.797 27.257 49.519 25.829 26.436 O1 J7T 5 J7T O10 O6 O -2 1 N N N N N N 52.593 25.161 27.552 52.205 24.560 26.931 O10 J7T 6 J7T O11 O7 O -2 1 N N N N N N 51.042 23.507 21.652 51.076 23.852 21.741 O11 J7T 7 J7T O12 O8 O -2 1 N N N N N N 51.185 21.374 23.857 50.952 21.819 23.472 O12 J7T 8 J7T O13 O9 O -2 1 N N N N N N 46.667 23.321 19.314 46.909 23.775 19.764 O13 J7T 9 J7T O15 O10 O -2 1 N N N N N N 47.321 25.962 19.456 48.068 26.017 19.315 O15 J7T 10 J7T O16 O11 O -2 1 N N N N N N 50.226 24.923 19.641 50.141 24.683 20.013 O16 J7T 11 J7T O17 O12 O -2 1 N N N N N N 52.956 23.819 19.939 52.544 23.856 20.323 O17 J7T 12 J7T O18 O13 O -2 1 N N N N N N 54.725 25.060 22.091 54.225 25.033 22.062 O18 J7T 13 J7T O19 O14 O -2 1 N N N N N N 53.901 22.271 22.105 53.492 22.667 22.046 O19 J7T 14 J7T O2 O15 O -2 1 N N N N N N 49.042 27.644 25.019 49.577 27.271 24.492 O2 J7T 15 J7T O20 O16 O -2 1 N N N N N N 52.112 25.926 21.728 51.920 25.635 21.617 O20 J7T 16 J7T O21 O17 O -2 1 N N N N N N 51.465 21.275 20.216 51.225 21.540 20.461 O21 J7T 17 J7T O22 O18 O -2 1 N N N N N N 49.542 27.384 21.043 49.900 27.013 21.482 O22 J7T 18 J7T O24 O19 O -2 1 N N N N N N 47.941 24.975 24.925 48.295 24.943 24.599 O24 J7T 19 J7T O26 O20 O -2 1 N N N N N N 52.331 24.317 23.643 52.185 24.110 23.586 O26 J7T 20 J7T O27 O21 O -2 1 N N N N N N 53.416 23.074 26.134 52.897 22.862 25.512 O27 J7T 21 J7T O28 O22 O -2 1 N N N N N N 48.426 24.453 17.354 48.677 24.271 17.986 O28 J7T 22 J7T O29 O23 O -2 1 N N N N N N 56.131 22.620 23.810 55.499 22.720 24.324 O29 J7T 23 J7T O3 O24 O -2 1 N N N N N N 51.486 26.151 25.120 51.520 25.900 24.962 O3 J7T 24 J7T O30 O25 O -2 1 N N N N N N 53.693 19.991 24.254 53.940 20.348 24.639 O30 J7T 25 J7T O31 O26 O -2 1 N N N N N N 56.042 20.732 26.896 55.056 21.639 26.930 O31 J7T 26 J7T O4 O27 O -2 1 N N N N N N 50.691 23.907 25.300 50.724 24.149 24.922 O4 J7T 27 J7T O5 O28 O -2 1 N N N N N N 49.715 25.281 23.388 49.771 24.973 23.192 O5 J7T 28 J7T O6 O29 O -2 1 N N N N N N 46.773 26.384 22.812 47.340 26.147 22.865 O6 J7T 29 J7T O8 O30 O -2 1 N N N N N N 46.142 23.743 22.852 46.631 23.782 22.835 O8 J7T 30 J7T O9 O31 O -2 1 N N N N N N 54.194 25.665 25.400 53.919 25.175 25.148 O9 J7T 31 J7T MO1 MO1 MO ? 0 N N N N N N 49.570 25.935 25.415 49.851 25.618 24.782 MO1 J7T 32 J7T MO2 MO2 MO ? 0 N N N N N N 47.493 24.824 23.030 48.102 24.629 22.936 MO2 J7T 33 J7T MO3 MO3 MO ? 0 N N N N N N 52.647 24.617 25.767 52.380 24.459 25.243 MO3 J7T 34 J7T MO4 MO4 MO ? 0 N N N N N N 50.515 23.041 23.598 50.614 23.481 23.351 MO4 J7T 35 J7T MO5 MO5 MO ? 0 N N N N N N 48.163 24.246 19.135 48.484 24.408 19.669 MO5 J7T 36 J7T MO6 MO6 MO ? 0 N N N N N N 53.273 24.011 21.906 52.748 24.194 21.979 MO6 J7T 37 J7T MO7 MO7 MO ? 0 N N N N N N 51.205 22.923 19.552 50.981 23.195 20.156 MO7 J7T 38 J7T MO8 MO8 MO ? 0 N N N N N N 50.228 25.802 21.365 50.243 25.350 21.585 MO8 J7T 39 J7T MO9 MO9 MO ? 0 N N N N N N 54.819 21.601 25.271 54.347 21.894 25.351 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag J7T O7 MO2 SING N N 1 Y N J7T O7 MO4 SING N N 2 Y N J7T O14 MO5 SING N N 3 Y N J7T O14 MO7 SING N N 4 Y N J7T O23 MO7 SING N N 5 Y N J7T O25 MO2 SING N N 6 Y N J7T O25 MO5 SING N N 7 Y N J7T O25 MO8 SING N N 8 Y N J7T O1 MO1 SING N N 9 Y N J7T O10 MO3 SING N N 10 Y N J7T O11 MO4 SING N N 11 Y N J7T O11 MO6 SING N N 12 Y N J7T O11 MO7 SING N N 13 Y N J7T O12 MO4 SING N N 14 Y N J7T O13 MO5 SING N N 15 Y N J7T O15 MO5 SING N N 16 Y N J7T O16 MO5 SING N N 17 Y N J7T O16 MO7 SING N N 18 Y N J7T O16 MO8 SING N N 19 Y N J7T O17 MO6 SING N N 20 Y N J7T O17 MO7 SING N N 21 Y N J7T O18 MO6 SING N N 22 Y N J7T O19 MO6 SING N N 23 Y N J7T O2 MO1 SING N N 24 Y N J7T O20 MO6 SING N N 25 Y N J7T O20 MO8 SING N N 26 Y N J7T O21 MO7 SING N N 27 Y N J7T O22 MO8 SING N N 28 Y N J7T O24 MO1 SING N N 29 Y N J7T O24 MO2 SING N N 30 Y N J7T O26 MO3 SING N N 31 Y N J7T O26 MO4 SING N N 32 Y N J7T O26 MO6 SING N N 33 Y N J7T O27 MO3 SING N N 34 Y N J7T O27 MO9 SING N N 35 Y N J7T O28 MO5 SING N N 36 Y N J7T O29 MO9 SING N N 37 Y N J7T O3 MO1 SING N N 38 Y N J7T O3 MO3 SING N N 39 Y N J7T O30 MO9 SING N N 40 Y N J7T O31 MO9 SING N N 41 Y N J7T O4 MO1 SING N N 42 Y N J7T O4 MO3 SING N N 43 Y N J7T O4 MO4 SING N N 44 Y N J7T O5 MO1 SING N N 45 Y N J7T O5 MO2 SING N N 46 Y N J7T O5 MO4 SING N N 47 Y N J7T O5 MO8 SING N N 48 Y N J7T O6 MO2 SING N N 49 Y N J7T O8 MO2 SING N N 50 Y N J7T O9 MO3 SING N N 51 Y N J7T MO8 O11 SING N N 52 Y N # 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 1.06 InChI=1S/9Mo.18H2O.13O/h;;;;;;;;;18*1H2;;;;;;;;;;;;;/q2*+1;5*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-18 J7T InChIKey InChI 1.06 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]2(O1)O[Mo]3O[Mo]45O[Mo]67O[Mo]89O[Mo](O8)O[Mo](O6)([O]234)[O]579" 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]2(O1)O[Mo]3O[Mo]45O[Mo]67O[Mo]89O[Mo](O8)O[Mo](O6)([O]234)[O]579" J7T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O51[Mo]2(O8)(O[Mo]5(O2[Mo]11(O63[Mo](O15)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]" J7T SMILES "OpenEye OEToolkits" 3.1.0.0 "[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O51[Mo]2(O8)(O[Mo]5(O2[Mo]11(O63[Mo](O15)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]" # _pdbx_chem_comp_identifier.comp_id J7T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 3.1.0.0 _pdbx_chem_comp_identifier.identifier "tris($l^{1}-oxidanyl)-[[1,3,5,5,7,7,9,9,11,11,13,13,13,15,15-pentadecakis($l^{1}-oxidanyl)-2$l^{4},4$l^{3},6,8$l^{3},10,12$l^{3},14$l^{3},16$l^{4},17,18,19,20-dodecaoxa-1$l^{6},3$l^{6},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{6},15$l^{6}-octamolybdatridecacyclo[7.7.1.1^{3,15}.1^{5,15}.1^{11,13}.0^{1,12}.0^{1,14}.0^{2,9}.0^{2,11}.0^{3,8}.0^{3,16}.0^{4,7}.0^{5,16}]icosan-7-yl]oxy]molybdenum" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance 1 J7T MO1 6 octahedral octahedral OCT MetalCoord 2 J7T MO2 6 octahedral octahedral OCT MetalCoord 3 J7T MO3 6 octahedral octahedral OCT MetalCoord 4 J7T MO4 6 octahedral octahedral OCT MetalCoord 5 J7T MO5 6 octahedral octahedral OCT MetalCoord 6 J7T MO6 6 octahedral octahedral OCT MetalCoord 7 J7T MO7 6 octahedral octahedral OCT MetalCoord 8 J7T MO8 6 octahedral octahedral OCT MetalCoord 9 J7T MO9 4 tetrahedron tetrahedral TET FindGeo 9 J7T MO9 4 tetrahedral tetrahedral TET MetalCoord # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance 1 1 J7T MO1 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 2 2 J7T MO2 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 3 3 J7T MO3 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4 4 J7T MO4 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 5 5 J7T MO5 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 6 6 J7T MO6 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 7 7 J7T MO7 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 8 8 J7T MO8 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 9 9 J7T MO9 "@TET{Mo,O,O,O,O}" MetalCoord # 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 J7T "Other modification" 2026-07-08 RCSB J7T "Other modification" 2026-07-17 RCSB J7T "Other modification" 2026-07-31 RCSB J7T "Other modification" 2026-09-16 RCSB #