data_LHW # _chem_comp.id LHW _chem_comp.name "MO(10)-O(35) Cluster" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H16 Mo10 O35" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 5 _chem_comp.pdbx_initial_date 2019-08-19 _chem_comp.pdbx_modified_date 2019-12-13 _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 1535.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LHW _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 6RKE _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 LHW O11 O1 O 0 1 N N N 47.781 -40.137 -59.535 47.781 -40.137 -59.535 O11 LHW 1 LHW O12 O2 O 0 1 N N N 45.283 -39.549 -58.549 45.283 -39.549 -58.549 O12 LHW 2 LHW O13 O3 O 0 1 N N N 48.244 -37.475 -59.715 48.244 -37.475 -59.715 O13 LHW 3 LHW O14 O4 O 1 1 N N N 45.610 -36.853 -59.531 45.610 -36.853 -59.531 O14 LHW 4 LHW O21 O5 O 0 1 N N N 43.015 -37.710 -60.679 43.015 -37.710 -60.679 O21 LHW 5 LHW O22 O6 O 0 1 N N N 44.618 -37.711 -62.949 44.618 -37.711 -62.949 O22 LHW 6 LHW O23 O7 O 0 1 N N N 46.320 -36.716 -61.880 46.320 -36.716 -61.880 O23 LHW 7 LHW O24 O8 O 0 1 N N N 44.355 -35.214 -62.081 44.355 -35.214 -62.081 O24 LHW 8 LHW O25 O9 O 0 1 N N N 45.442 -38.738 -60.807 45.442 -38.738 -60.807 O25 LHW 9 LHW O31 O10 O 0 1 N N N 42.679 -32.613 -60.976 42.679 -32.613 -60.976 O31 LHW 10 LHW O32 O11 O 0 1 N N N 45.032 -31.505 -60.627 45.032 -31.505 -60.627 O32 LHW 11 LHW O33 O12 O 1 1 N N N 45.019 -33.216 -59.432 45.019 -33.216 -59.432 O33 LHW 12 LHW O34 O13 O 0 1 N N N 44.196 -32.609 -63.152 44.196 -32.609 -63.152 O34 LHW 13 LHW O41 O14 O 0 1 N N N 44.553 -35.323 -57.550 44.553 -35.323 -57.550 O41 LHW 14 LHW O51 O15 O 0 1 N N N 46.415 -29.665 -59.065 46.415 -29.665 -59.065 O51 LHW 15 LHW O52 O16 O 0 1 N N N 44.237 -30.607 -58.381 44.237 -30.607 -58.381 O52 LHW 16 LHW O53 O17 O 0 1 N N N 47.442 -31.827 -59.647 47.442 -31.827 -59.647 O53 LHW 17 LHW O61 O18 O 0 1 N N N 46.882 -31.917 -57.194 46.882 -31.917 -57.194 O61 LHW 18 LHW O62 O19 O 0 1 N N N 47.287 -33.151 -54.716 47.287 -33.151 -54.716 O62 LHW 19 LHW O63 O20 O 0 1 N N N 48.916 -31.531 -55.796 48.916 -31.531 -55.796 O63 LHW 20 LHW O64 O21 O 0 1 N N N 49.031 -34.913 -55.893 49.031 -34.913 -55.893 O64 LHW 21 LHW O71 O22 O 0 1 N N N 49.685 -37.887 -56.280 49.685 -37.887 -56.280 O71 LHW 22 LHW O72 O23 O 0 1 N N N 47.638 -37.192 -55.033 47.638 -37.192 -55.033 O72 LHW 23 LHW O73 O24 O 0 1 N N N 47.161 -38.012 -57.432 47.161 -38.012 -57.432 O73 LHW 24 LHW O74 O25 O 1 1 N N N 47.185 -34.934 -56.854 47.185 -34.934 -56.854 O74 LHW 25 LHW O81 O26 O 0 1 N N N 47.516 -35.267 -63.372 47.516 -35.267 -63.372 O81 LHW 26 LHW O82 O27 O 0 1 N N N 45.913 -34.095 -61.880 45.913 -34.095 -61.880 O82 LHW 27 LHW O83 O28 O 0 1 N N N 49.215 -36.011 -61.783 49.215 -36.011 -61.783 O83 LHW 28 LHW O91 O29 O 0 1 N N N 50.048 -34.375 -59.792 50.048 -34.375 -59.792 O91 LHW 29 LHW O92 O30 O 2 1 N N N 47.229 -34.694 -59.606 47.229 -34.694 -59.606 O92 LHW 30 LHW O93 O31 O 0 1 N N N 50.703 -36.741 -59.672 50.703 -36.741 -59.672 O93 LHW 31 LHW O94 O32 O 0 1 N N N 49.914 -32.313 -60.255 49.914 -32.313 -60.255 O94 LHW 32 LHW MO1 MO1 MO 0 0 N N N 46.739 -38.568 -59.276 46.739 -38.568 -59.276 MO1 LHW 33 LHW MOA MO2 MO 0 0 N N N 48.481 -33.368 -59.983 48.481 -33.368 -59.983 MO10 LHW 34 LHW MO2 MO3 MO 0 0 N N N 44.586 -37.013 -61.290 44.586 -37.013 -61.290 MO2 LHW 35 LHW MO3 MO4 MO 0 0 N N N 44.339 -33.133 -61.435 44.339 -33.133 -61.435 MO3 LHW 36 LHW MO4 MO5 MO 0 0 N N N 45.994 -35.057 -58.596 45.994 -35.057 -58.596 MO4 LHW 37 LHW MO5 MO6 MO 0 0 N N N 45.833 -31.353 -58.833 45.833 -31.353 -58.833 MO5 LHW 38 LHW MO6 MO7 MO 0 0 N N N 48.211 -33.125 -56.260 48.211 -33.125 -56.260 MO6 LHW 39 LHW MO7 MO8 MO 0 0 N N N 48.384 -36.702 -56.596 48.384 -36.702 -56.596 MO7 LHW 40 LHW MO8 MO9 MO 0 0 N N N 47.356 -35.136 -61.587 47.356 -35.136 -61.587 MO8 LHW 41 LHW MO9 MOA MO 0 0 N N N 49.068 -35.785 -59.821 49.068 -35.785 -59.821 MO9 LHW 42 LHW O1 O33 O 0 1 N N N 48.095 -33.317 -61.960 48.095 -33.317 -61.960 O101 LHW 43 LHW O2 O34 O 0 1 N N N 49.030 -35.983 -58.049 49.030 -35.983 -58.049 O102 LHW 44 LHW O3 O35 O 0 1 N N N 48.845 -33.124 -58.196 48.845 -33.124 -58.196 O103 LHW 45 LHW H1 H1 H 0 1 N N N 48.619 -39.902 -59.916 48.619 -39.902 -59.916 H1 LHW 46 LHW H2 H2 H 0 1 N N N 44.580 -38.952 -58.321 44.580 -38.952 -58.321 H2 LHW 47 LHW H3 H3 H 0 1 N N N 42.422 -37.842 -61.409 42.422 -37.842 -61.409 H3 LHW 48 LHW H4 H4 H 0 1 N N N 43.825 -37.466 -63.411 43.825 -37.466 -63.411 H4 LHW 49 LHW H5 H5 H 0 1 N N N 42.697 -31.705 -60.698 42.697 -31.705 -60.698 H5 LHW 50 LHW H6 H6 H 0 1 N N N 44.164 -31.660 -63.192 44.164 -31.660 -63.192 H6 LHW 51 LHW H7 H7 H 0 1 N N N 44.456 -34.591 -56.952 44.456 -34.591 -56.952 H7 LHW 52 LHW H8 H8 H 0 1 N N N 46.858 -29.371 -58.278 46.858 -29.371 -58.278 H8 LHW 53 LHW H9 H9 H 0 1 N N N 44.247 -30.371 -57.461 44.246 -30.371 -57.461 H9 LHW 54 LHW H10 H10 H 0 1 N N N 47.744 -33.690 -54.082 47.744 -33.690 -54.082 H10 LHW 55 LHW H11 H11 H 0 1 N N N 49.689 -31.670 -55.261 49.689 -31.670 -55.261 H11 LHW 56 LHW H12 H12 H 0 1 N N N 49.419 -38.742 -56.597 49.419 -38.742 -56.597 H12 LHW 57 LHW H13 H13 H 0 1 N N N 47.247 -38.053 -55.124 47.247 -38.053 -55.125 H13 LHW 58 LHW H14 H14 H 0 1 N N N 48.049 -34.551 -63.696 48.049 -34.551 -63.696 H14 LHW 59 LHW H15 H15 H 0 1 N N N 51.430 -36.130 -59.692 51.430 -36.130 -59.692 H15 LHW 60 LHW H16 H16 H 0 1 N N N 50.669 -32.851 -60.464 50.669 -32.851 -60.464 H16 LHW 61 # # 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 LHW O11 MO1 SING N N 1 LHW O12 MO1 SING N N 2 LHW O13 MO1 SING N N 3 LHW O13 MO9 SING N N 4 LHW O14 MO1 SING N N 5 LHW O14 MO2 SING N N 6 LHW O14 MO4 SING N N 7 LHW O21 MO2 SING N N 8 LHW O22 MO2 SING N N 9 LHW O23 MO2 SING N N 10 LHW O23 MO8 SING N N 11 LHW O24 MO2 SING N N 12 LHW O24 MO3 SING N N 13 LHW O25 MO1 SING N N 14 LHW O25 MO2 SING N N 15 LHW O31 MO3 SING N N 16 LHW O32 MO3 SING N N 17 LHW O32 MO5 SING N N 18 LHW O33 MO3 SING N N 19 LHW O33 MO4 SING N N 20 LHW O33 MO5 SING N N 21 LHW O34 MO3 SING N N 22 LHW O41 MO4 SING N N 23 LHW O51 MO5 SING N N 24 LHW O52 MO5 SING N N 25 LHW O53 MOA SING N N 26 LHW O53 MO5 SING N N 27 LHW O61 MO5 SING N N 28 LHW O61 MO6 SING N N 29 LHW O62 MO6 SING N N 30 LHW O63 MO6 SING N N 31 LHW O64 MO6 SING N N 32 LHW O64 MO7 SING N N 33 LHW O71 MO7 SING N N 34 LHW O72 MO7 SING N N 35 LHW O73 MO1 SING N N 36 LHW O73 MO7 SING N N 37 LHW O74 MO4 SING N N 38 LHW O74 MO6 SING N N 39 LHW O74 MO7 SING N N 40 LHW O81 MO8 SING N N 41 LHW O82 MO3 SING N N 42 LHW O82 MO8 SING N N 43 LHW O83 MO8 SING N N 44 LHW O83 MO9 SING N N 45 LHW O91 MOA SING N N 46 LHW O91 MO9 SING N N 47 LHW O92 MOA SING N N 48 LHW O92 MO4 SING N N 49 LHW O92 MO8 SING N N 50 LHW O92 MO9 SING N N 51 LHW O93 MO9 SING N N 52 LHW O94 MOA SING N N 53 LHW MOA O1 SING N N 54 LHW MOA O3 SING N N 55 LHW MO6 O3 SING N N 56 LHW MO7 O2 SING N N 57 LHW MO8 O1 SING N N 58 LHW MO9 O2 SING N N 59 LHW O11 H1 SING N N 60 LHW O12 H2 SING N N 61 LHW O21 H3 SING N N 62 LHW O22 H4 SING N N 63 LHW O31 H5 SING N N 64 LHW O34 H6 SING N N 65 LHW O41 H7 SING N N 66 LHW O51 H8 SING N N 67 LHW O52 H9 SING N N 68 LHW O62 H10 SING N N 69 LHW O63 H11 SING N N 70 LHW O71 H12 SING N N 71 LHW O72 H13 SING N N 72 LHW O81 H14 SING N N 73 LHW O93 H15 SING N N 74 LHW O94 H16 SING N N 75 # # 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 LHW InChI InChI 1.03 "InChI=1S/10Mo.16H2O.19O/h;;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;/q4*+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*+1;+2/p-16" LHW InChIKey InChI 1.03 QLJDKXQFXYWLGK-UHFFFAOYSA-A LHW SMILES_CANONICAL CACTVS 3.385 "O[Mo]123[O+]4[Mo]56(O)(O)O[Mo]47(O)(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O[Mo]%11%12(O)(O)O[Mo](O)(O)(O5)(O[Mo]%13%14(O)(O6)O[Mo]%15(O)(O7)(O8)O[Mo](O)(O%11)(O%10)(O%13)[O++]1%14%15)[O+]2%12)[O+]39" LHW SMILES CACTVS 3.385 "O[Mo]123[O+]4[Mo]56(O)(O)O[Mo]47(O)(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O[Mo]%11%12(O)(O)O[Mo](O)(O)(O5)(O[Mo]%13%14(O)(O6)O[Mo]%15(O)(O7)(O8)O[Mo](O)(O%11)(O%10)(O%13)[O++]1%14%15)[O+]2%12)[O+]39" LHW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[Mo]123[O+]4[Mo]56(O[Mo]47(O[Mo]89([O+]1[Mo]1(O8)(O[Mo]48([O+]2[Mo](O4)(O5)(O[Mo]24(O6)([O+2]33[Mo](O7)(O9)(O2)(O[Mo]3(O8)(O1)(O4)O)O)O)(O)O)(O)O)(O)O)(O)O)(O)O)(O)O" LHW SMILES "OpenEye OEToolkits" 2.0.7 "O[Mo]123[O+]4[Mo]56(O[Mo]47(O[Mo]89([O+]1[Mo]1(O8)(O[Mo]48([O+]2[Mo](O4)(O5)(O[Mo]24(O6)([O+2]33[Mo](O7)(O9)(O2)(O[Mo]3(O8)(O1)(O4)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 LHW "Create component" 2019-08-19 EBI LHW "Initial release" 2019-12-18 RCSB ##