data_GX2 # _chem_comp.id GX2 _chem_comp.name "Mo14O47 cluster" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H17 Mo14 O47" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-26 _chem_comp.pdbx_modified_date 2018-11-09 _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 2112.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GX2 _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 6H8H _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 GX2 O31 O1 O 0 1 N N N 63.266 35.022 12.207 63.266 35.022 12.207 O31 GX2 1 GX2 O32 O2 O 0 1 N N N 62.090 34.720 14.633 62.090 34.720 14.633 O32 GX2 2 GX2 O33 O3 O 0 1 N N N 61.066 36.635 12.560 61.066 36.635 12.560 O33 GX2 3 GX2 O34 O4 O 0 1 N N N 61.647 34.615 11.107 61.647 34.615 11.107 O34 GX2 4 GX2 O35 O5 O 0 1 N N N 62.160 32.967 12.528 62.160 32.967 12.528 O35 GX2 5 GX2 O36 O6 O 0 1 N N N 59.662 35.122 12.776 59.662 35.122 12.776 O36 GX2 6 GX2 O41 O7 O 0 1 N N N 59.831 32.193 10.863 59.831 32.193 10.863 O41 GX2 7 GX2 O42 O8 O 0 1 N N N 59.930 30.134 12.547 59.930 30.134 12.547 O42 GX2 8 GX2 O43 O9 O 0 1 N N N 61.386 31.700 13.725 61.386 31.700 13.725 O43 GX2 9 GX2 O51 O10 O 0 1 N N N 60.479 34.368 17.755 60.479 34.368 17.755 O51 GX2 10 GX2 O52 O11 O 0 1 N N N 62.696 35.657 17.046 62.696 35.657 17.046 O52 GX2 11 GX2 O53 O12 O 0 1 N N N 62.306 33.177 16.008 62.306 33.177 16.008 O53 GX2 12 GX2 O54 O13 O 0 1 N N N 60.017 33.262 15.281 60.017 33.262 15.281 O54 GX2 13 GX2 O61 O14 O 0 1 N N N 62.074 30.247 15.758 62.074 30.247 15.758 O61 GX2 14 GX2 O62 O15 O 0 1 N N N 60.760 31.650 17.284 60.760 31.650 17.284 O62 GX2 15 GX2 O63 O16 O 0 1 N N N 59.766 30.659 15.385 59.766 30.659 15.385 O63 GX2 16 GX2 O71 O17 O 0 1 N N N 58.550 33.804 8.724 58.550 33.804 8.724 O71 GX2 17 GX2 O81 O18 O 0 1 N N N 58.616 33.784 19.607 58.616 33.784 19.607 O81 GX2 18 GX2 MO1 MO1 MO 0 0 N N N 61.638 34.866 12.944 61.638 34.866 12.944 MO1 GX2 19 GX2 MO2 MO2 MO 0 0 N N N 60.825 31.660 12.237 60.825 31.660 12.237 MO2 GX2 20 GX2 MO3 MO3 MO 0 0 N N N 61.292 34.717 16.175 61.292 34.717 16.175 MO3 GX2 21 GX2 MO4 MO4 MO 0 0 N N N 61.041 31.764 15.449 61.041 31.764 15.449 MO4 GX2 22 GX2 MO5 MO5 MO 0 0 N N N 58.550 33.804 10.824 58.550 33.804 10.824 MO5 GX2 23 GX2 MO6 MO6 MO 0 0 N N N 58.550 33.804 17.508 58.550 33.804 17.508 MO6 GX2 24 GX2 O37 O19 O 0 1 N N N 57.247 29.111 12.207 57.247 29.111 12.207 O37 GX2 25 GX2 O38 O20 O 0 1 N N N 57.573 30.280 14.633 57.573 30.280 14.633 O38 GX2 26 GX2 O3A O21 O 0 1 N N N 57.704 30.716 11.107 57.704 30.716 11.107 O3A GX2 27 GX2 O3B O22 O 0 1 N N N 56.020 31.096 12.528 56.020 31.096 12.528 O3B GX2 28 GX2 O3C O23 O 0 1 N N N 59.136 32.182 12.776 59.136 32.182 12.776 O3C GX2 29 GX2 O44 O24 O 0 1 N N N 56.515 33.500 10.863 56.515 33.500 10.863 O44 GX2 30 GX2 O45 O25 O 0 1 N N N 54.682 34.444 12.547 54.682 34.444 12.547 O45 GX2 31 GX2 O46 O26 O 0 1 N N N 55.310 32.400 13.725 55.310 32.400 13.725 O46 GX2 32 GX2 O55 O27 O 0 1 N N N 58.074 31.851 17.755 58.074 31.851 17.755 O55 GX2 33 GX2 O56 O28 O 0 1 N N N 58.082 29.287 17.046 58.082 29.287 17.046 O56 GX2 34 GX2 O57 O29 O 0 1 N N N 56.129 30.864 16.008 56.129 30.864 16.008 O57 GX2 35 GX2 O58 O30 O 0 1 N N N 57.347 32.804 15.281 57.347 32.804 15.281 O58 GX2 36 GX2 O64 O31 O 0 1 N N N 53.708 32.530 15.758 53.708 32.530 15.758 O64 GX2 37 GX2 O65 O32 O 0 1 N N N 55.580 32.967 17.284 55.580 32.967 17.284 O65 GX2 38 GX2 O66 O33 O 0 1 N N N 55.218 34.323 15.385 55.218 34.323 15.385 O66 GX2 39 GX2 MO7 MO7 MO 0 0 N N N 57.926 30.598 12.944 57.926 30.598 12.944 MO7 GX2 40 GX2 MO8 MO8 MO 0 0 N N N 55.556 32.905 12.237 55.556 32.905 12.237 MO8 GX2 41 GX2 MO9 MO9 MO 0 0 N N N 57.970 30.972 16.175 57.970 30.972 16.175 MO9 GX2 42 GX2 MOA MO10 MO 0 0 N N N 55.538 32.666 15.449 55.538 32.666 15.449 MOA GX2 43 GX2 O3D O34 O 0 1 N N N 55.137 37.279 12.207 55.137 37.279 12.207 O3D GX2 44 GX2 O3E O35 O 0 1 N N N 55.987 36.412 14.633 55.987 36.412 14.633 O3E GX2 45 GX2 O3G O36 O 0 1 N N N 56.299 36.080 11.107 56.299 36.080 11.107 O3G GX2 46 GX2 O3H O37 O 0 1 N N N 57.470 37.349 12.528 57.470 37.349 12.528 O3H GX2 47 GX2 O3I O38 O 0 1 N N N 56.852 34.107 12.776 56.852 34.107 12.776 O3I GX2 48 GX2 O47 O39 O 0 1 N N N 59.304 35.718 10.863 59.304 35.718 10.863 O47 GX2 49 GX2 O49 O40 O 0 1 N N N 58.954 37.312 13.725 58.954 37.312 13.725 O49 GX2 50 GX2 O59 O41 O 0 1 N N N 57.097 35.193 17.755 57.097 35.193 17.755 O59 GX2 51 GX2 O5A O42 O 0 1 N N N 54.872 36.468 17.046 54.872 36.468 17.046 O5A GX2 52 GX2 O5B O43 O 0 1 N N N 57.215 37.370 16.008 57.215 37.370 16.008 O5B GX2 53 GX2 O5C O44 O 0 1 N N N 58.286 35.346 15.281 58.286 35.346 15.281 O5C GX2 54 GX2 O67 O45 O 0 1 N N N 59.868 38.634 15.758 59.868 38.634 15.758 O67 GX2 55 GX2 O68 O46 O 0 1 N N N 59.310 36.794 17.284 59.310 36.794 17.284 O68 GX2 56 GX2 O69 O48 O 0 1 N N N 60.666 36.430 15.385 60.666 36.430 15.385 O69 GX2 57 GX2 MOD MO11 MO 0 0 N N N 56.086 35.947 12.944 56.086 35.947 12.944 MOD GX2 58 GX2 MOE MO12 MO 0 0 N N N 59.269 36.846 12.237 59.269 36.846 12.237 MOE GX2 59 GX2 MOF MO13 MO 0 0 N N N 56.388 35.722 16.175 56.388 35.722 16.175 MOF GX2 60 GX2 MOG MO14 MO 0 0 N N N 59.071 36.981 15.449 59.071 36.981 15.449 MOG GX2 61 GX2 H1 H1 H 0 1 N N N 63.903 35.216 12.884 63.903 35.216 12.884 H1 GX2 62 GX2 H2 H2 H 0 1 N N N 60.764 34.434 10.807 60.764 34.434 10.807 H2 GX2 63 GX2 H3 H3 H 0 1 N N N 62.474 35.783 17.961 62.474 35.783 17.961 H3 GX2 64 GX2 H4 H4 H 0 1 N N N 62.062 30.039 16.685 62.062 30.039 16.685 H4 GX2 65 GX2 H5 H5 H 0 1 N N N 60.330 32.441 17.589 60.330 32.440 17.589 H5 GX2 66 GX2 H6 H6 H 0 1 N N N 59.436 33.936 8.407 59.436 33.936 8.407 H6 GX2 67 GX2 H7 H7 H 0 1 N N N 59.274 33.163 19.898 59.274 33.163 19.898 H7 GX2 68 GX2 H8 H8 H 0 1 N N N 57.096 28.462 12.884 57.096 28.462 12.884 H8 GX2 69 GX2 H9 H9 H 0 1 N N N 57.989 31.571 10.807 57.989 31.571 10.807 H9 GX2 70 GX2 H10 H10 H 0 1 N N N 58.302 29.417 17.961 58.302 29.417 17.961 H10 GX2 71 GX2 H11 H11 H 0 1 N N N 53.534 32.644 16.685 53.534 32.644 16.685 H11 GX2 72 GX2 H12 H12 H 0 1 N N N 56.479 32.938 17.590 56.479 32.938 17.590 H12 GX2 73 GX2 H13 H13 H 0 1 N N N 54.651 37.734 12.884 54.651 37.734 12.884 H13 GX2 74 GX2 H14 H14 H 0 1 N N N 56.897 35.405 10.807 56.897 35.405 10.807 H14 GX2 75 GX2 H15 H15 H 0 1 N N N 54.874 36.212 17.961 54.874 36.212 17.961 H15 GX2 76 GX2 H16 H16 H 0 1 N N N 60.054 38.728 16.685 60.054 38.728 16.685 H16 GX2 77 GX2 H17 H17 H 0 1 N N N 58.840 36.027 17.588 58.840 36.027 17.588 H17 GX2 78 # 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 GX2 O71 MO5 SING N N 1 GX2 MO5 O44 SING N N 2 GX2 MO5 O41 SING N N 3 GX2 MO5 O47 SING N N 4 GX2 O44 MO8 SING N N 5 GX2 O41 MO2 SING N N 6 GX2 O47 MOE SING N N 7 GX2 O3A MO7 SING N N 8 GX2 O34 MO1 SING N N 9 GX2 O3G MOD SING N N 10 GX2 O31 MO1 SING N N 11 GX2 O37 MO7 SING N N 12 GX2 O3D MOD SING N N 13 GX2 MOE O3H SING N N 14 GX2 MOE O33 SING N N 15 GX2 MOE O36 SING N N 16 GX2 MOE O49 SING N N 17 GX2 MO8 O3B SING N N 18 GX2 MO8 O45 SING N N 19 GX2 MO8 O3I SING N N 20 GX2 MO8 O46 SING N N 21 GX2 MO2 O35 SING N N 22 GX2 MO2 O42 SING N N 23 GX2 MO2 O3C SING N N 24 GX2 MO2 O43 SING N N 25 GX2 O3B MO7 SING N N 26 GX2 O35 MO1 SING N N 27 GX2 O3H MOD SING N N 28 GX2 O45 MOD SING N N 29 GX2 O42 MO7 SING N N 30 GX2 O33 MO1 SING N N 31 GX2 O36 MO1 SING N N 32 GX2 O3I MOD SING N N 33 GX2 O3C MO7 SING N N 34 GX2 MO1 O32 SING N N 35 GX2 MO7 O38 SING N N 36 GX2 MOD O3E SING N N 37 GX2 O43 MO4 SING N N 38 GX2 O46 MOA SING N N 39 GX2 O49 MOG SING N N 40 GX2 O3E MOF SING N N 41 GX2 O32 MO3 SING N N 42 GX2 O38 MO9 SING N N 43 GX2 O5C MOG SING N N 44 GX2 O5C MOF SING N N 45 GX2 O54 MO4 SING N N 46 GX2 O54 MO3 SING N N 47 GX2 O58 MOA SING N N 48 GX2 O58 MO9 SING N N 49 GX2 O66 MOA SING N N 50 GX2 O66 MOF SING N N 51 GX2 O63 MO4 SING N N 52 GX2 O63 MO9 SING N N 53 GX2 O69 MOG SING N N 54 GX2 O69 MO3 SING N N 55 GX2 MOG O67 SING N N 56 GX2 MOG O5B SING N N 57 GX2 MOG O68 SING N N 58 GX2 MO4 O61 SING N N 59 GX2 MO4 O53 SING N N 60 GX2 MO4 O62 SING N N 61 GX2 MOA O64 SING N N 62 GX2 MOA O57 SING N N 63 GX2 MOA O65 SING N N 64 GX2 O57 MO9 SING N N 65 GX2 O53 MO3 SING N N 66 GX2 O5B MOF SING N N 67 GX2 MO3 O52 SING N N 68 GX2 MO3 O51 SING N N 69 GX2 MO9 O56 SING N N 70 GX2 MO9 O55 SING N N 71 GX2 MOF O5A SING N N 72 GX2 MOF O59 SING N N 73 GX2 MO6 O59 SING N N 74 GX2 MO6 O51 SING N N 75 GX2 MO6 O55 SING N N 76 GX2 MO6 O81 SING N N 77 GX2 O31 H1 SING N N 78 GX2 O34 H2 SING N N 79 GX2 O52 H3 SING N N 80 GX2 O61 H4 SING N N 81 GX2 O62 H5 SING N N 82 GX2 O71 H6 SING N N 83 GX2 O81 H7 SING N N 84 GX2 O37 H8 SING N N 85 GX2 O3A H9 SING N N 86 GX2 O56 H10 SING N N 87 GX2 O64 H11 SING N N 88 GX2 O65 H12 SING N N 89 GX2 O3D H13 SING N N 90 GX2 O3G H14 SING N N 91 GX2 O5A H15 SING N N 92 GX2 O67 H16 SING N N 93 GX2 O68 H17 SING N N 94 # 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 GX2 InChI InChI 1.03 InChI=1S/14Mo.17H2O.30O/h;;;;;;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;5*+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-17 GX2 InChIKey InChI 1.03 CTEDOAJRLHQTLF-UHFFFAOYSA-A GX2 SMILES_CANONICAL CACTVS 3.385 "O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O)(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O%13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%15)(O9)O[Mo](O)(O)(O%11)(O%14)O%17" GX2 SMILES CACTVS 3.385 "O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O)(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O%13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%15)(O9)O[Mo](O)(O)(O%11)(O%14)O%17" GX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[Mo]12O[Mo]345O[Mo]6(O3)(O[Mo]78(O1)O[Mo]9(O7)(O[Mo]13(O2)O[Mo](O1)(O4)(O[Mo]124(O[Mo]7(O[Mo]%10(O6)(O[Mo](O8)(O%10)(O[Mo]6(O7)(O9)(O[Mo](O3)(O6)(O1)(O)O)O)(O)O)(O[Mo](O5)(O2)(O4)(O)O)O)O)O)(O)O)(O)O)(O)O" GX2 SMILES "OpenEye OEToolkits" 2.0.7 "O[Mo]12O[Mo]345O[Mo]6(O3)(O[Mo]78(O1)O[Mo]9(O7)(O[Mo]13(O2)O[Mo](O1)(O4)(O[Mo]124(O[Mo]7(O[Mo]%10(O6)(O[Mo](O8)(O%10)(O[Mo]6(O7)(O9)(O[Mo](O3)(O6)(O1)(O)O)O)(O)O)(O[Mo](O5)(O2)(O4)(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 GX2 "Create component" 2018-10-26 EBI GX2 "Initial release" 2018-11-14 RCSB #