data_XCO # _chem_comp.id XCO _chem_comp.name "Co-substituted beta-Keggin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Co O39 Si W11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-03 _chem_comp.pdbx_modified_date 2019-09-13 _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 2733.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XCO _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 6RVG _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 XCO O1 O1 O 0 1 N N N 30.573 66.489 38.808 30.573 66.489 38.808 O1 XCO 1 XCO O10 O2 O 0 1 N N N 38.418 67.631 35.402 38.418 67.631 35.402 O10 XCO 2 XCO O12 O3 O 0 1 N N N 39.406 62.983 35.724 39.406 62.983 35.724 O12 XCO 3 XCO O13 O4 O 0 1 N N N 31.530 63.731 38.721 31.530 63.731 38.721 O13 XCO 4 XCO O14 O5 O 0 1 N N N 33.146 67.326 39.049 33.146 67.326 39.049 O14 XCO 5 XCO O15 O6 O 0 1 N N N 32.501 65.584 36.881 32.501 65.584 36.881 O15 XCO 6 XCO O16 O7 O 0 1 N N N 32.127 65.316 40.766 32.127 65.316 40.766 O16 XCO 7 XCO O17 O8 O 0 1 N N N 32.787 62.784 40.872 32.787 62.784 40.872 O17 XCO 8 XCO O18 O9 O 0 1 N N N 34.742 65.981 41.668 34.742 65.981 41.668 O18 XCO 9 XCO O19 O10 O 0 1 N N N 35.361 63.341 41.787 35.361 63.341 41.787 O19 XCO 10 XCO O2 O11 O 0 1 N N N 32.904 64.267 43.048 32.904 64.267 43.048 O2 XCO 11 XCO O20 O12 O 0 1 N N N 34.589 61.313 39.280 34.589 61.313 39.280 O20 XCO 12 XCO O21 O13 O 0 1 N N N 33.249 62.512 36.964 33.249 62.512 36.964 O21 XCO 13 XCO O22 O14 O 0 1 N N N 35.734 67.717 39.812 35.734 67.717 39.812 O22 XCO 14 XCO O23 O15 O 0 1 N N N 33.652 67.773 36.718 33.652 67.773 36.718 O23 XCO 15 XCO O24 O16 O 0 1 N N N 37.062 65.264 42.416 37.062 65.264 42.416 O24 XCO 16 XCO O25 O17 O 0 1 N N N 37.041 62.257 40.018 37.041 62.257 40.018 O25 XCO 17 XCO O26 O18 O 0 1 N N N 35.184 61.063 36.987 35.184 61.063 36.987 O26 XCO 18 XCO O27 O19 O 0 1 N N N 34.619 64.380 35.271 34.619 64.380 35.271 O27 XCO 19 XCO O28 O20 O 0 1 N N N 36.283 68.382 37.291 36.283 68.382 37.291 O28 XCO 20 XCO O29 O21 O 0 1 N N N 38.135 66.955 40.357 38.135 66.955 40.357 O29 XCO 21 XCO O3 O22 O 0 1 N N N 31.861 61.039 38.886 31.861 61.039 38.886 O3 XCO 22 XCO O30 O23 O 0 1 N N N 38.845 64.131 40.654 38.845 64.131 40.654 O30 XCO 23 XCO O31 O24 O 0 1 N N N 37.931 61.652 37.603 37.931 61.652 37.603 O31 XCO 24 XCO O32 O25 O 0 1 N N N 36.605 62.755 35.269 36.605 62.755 35.269 O32 XCO 25 XCO O33 O26 O 0 1 N N N 35.602 66.673 35.056 35.602 66.673 35.056 O33 XCO 26 XCO O34 O27 O 0 1 N N N 38.294 66.577 37.883 38.294 66.577 37.883 O34 XCO 27 XCO O35 O28 O 0 1 N N N 37.765 65.011 35.599 37.765 65.011 35.599 O35 XCO 28 XCO O36 O29 O 0 1 N N N 38.796 64.167 37.988 38.796 64.167 37.988 O36 XCO 29 XCO O37 O30 O 0 1 N N N 34.068 64.360 39.330 34.068 64.360 39.330 O37 XCO 30 XCO O38 O31 O 0 1 N N N 35.207 66.048 37.377 35.207 66.048 37.377 O38 XCO 31 XCO O39 O32 O 0 1 N N N 36.544 64.945 39.905 36.544 64.945 39.905 O39 XCO 32 XCO O4 O33 O 0 1 N N N 34.104 69.677 38.823 34.104 69.677 38.823 O4 XCO 33 XCO O40 O34 O 0 1 N N N 35.982 63.319 37.641 35.982 63.319 37.641 O40 XCO 34 XCO O5 O35 O 0 1 N N N 36.279 67.845 42.598 36.279 67.845 42.598 O5 XCO 35 XCO O6 O36 O 0 1 N N N 37.794 62.520 42.643 37.794 62.520 42.643 O6 XCO 36 XCO O7 O37 O 0 1 N N N 36.645 59.748 39.109 36.645 59.748 39.109 O7 XCO 37 XCO O8 O38 O 0 1 N N N 33.878 61.681 34.661 33.878 61.681 34.661 O8 XCO 38 XCO O9 O39 O 0 1 N N N 32.803 66.413 34.264 32.803 66.413 34.264 O9 XCO 39 XCO W1 W1 W 0 1 N N N 32.065 65.591 38.819 32.065 65.591 38.819 W1 XCO 40 XCO W10 W2 W 0 1 N N N 37.137 66.871 36.302 37.137 66.871 36.302 W10 XCO 41 XCO W12 W3 W 0 1 N N N 38.015 63.274 36.475 38.015 63.274 36.475 W12 XCO 42 XCO W2 W4 W 0 1 N N N 33.642 64.374 41.543 33.642 64.374 41.543 W2 XCO 43 XCO W3 W5 W 0 1 N N N 32.844 62.345 38.953 32.844 62.345 38.953 W3 XCO 44 XCO W4 W6 W 0 1 N N N 34.670 68.088 38.278 34.670 68.088 38.278 W4 XCO 45 XCO W5 W7 W 0 1 N N N 36.466 66.739 41.304 36.466 66.739 41.304 W5 XCO 46 XCO W6 W8 W 0 1 N N N 37.185 63.498 41.408 37.185 63.498 41.408 W6 XCO 47 XCO W7 W9 W 0 1 N N N 36.325 61.265 38.577 36.325 61.265 38.577 W7 XCO 48 XCO W8 W10 W 0 1 N N N 34.782 62.565 35.879 34.782 62.565 35.879 W8 XCO 49 XCO W9 W11 W 0 1 N N N 33.907 66.129 35.713 33.907 66.129 35.713 W9 XCO 50 XCO CO1 CO1 CO 0 0 N N N 38.762 65.472 39.241 38.762 65.472 39.241 CO1 XCO 51 XCO SI1 SI1 SI 0 0 N N R 35.486 64.688 38.589 35.486 64.688 38.589 SI1 XCO 52 # # 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 XCO O1 W1 DOUB N N 1 XCO O10 W10 DOUB N N 2 XCO O12 W12 DOUB N N 3 XCO O13 W1 SING N N 4 XCO O13 W3 SING N N 5 XCO O14 W1 SING N N 6 XCO O14 W4 SING N N 7 XCO O15 W1 SING N N 8 XCO O15 W9 SING N N 9 XCO O16 W1 SING N N 10 XCO O16 W2 SING N N 11 XCO O17 W2 SING N N 12 XCO O17 W3 SING N N 13 XCO O18 W2 SING N N 14 XCO O18 W5 SING N N 15 XCO O19 W2 SING N N 16 XCO O19 W6 SING N N 17 XCO O2 W2 DOUB N N 18 XCO O20 W3 SING N N 19 XCO O20 W7 SING N N 20 XCO O21 W3 SING N N 21 XCO O21 W8 SING N N 22 XCO O22 W4 SING N N 23 XCO O22 W5 SING N N 24 XCO O23 W4 SING N N 25 XCO O23 W9 SING N N 26 XCO O24 W5 SING N N 27 XCO O24 W6 SING N N 28 XCO O25 W6 SING N N 29 XCO O25 W7 SING N N 30 XCO O26 W7 SING N N 31 XCO O26 W8 SING N N 32 XCO O27 W8 SING N N 33 XCO O27 W9 SING N N 34 XCO O28 W10 SING N N 35 XCO O28 W4 SING N N 36 XCO O29 W5 SING N N 37 XCO O29 CO1 SING N N 38 XCO O3 W3 DOUB N N 39 XCO O30 W6 SING N N 40 XCO O30 CO1 SING N N 41 XCO O31 W12 SING N N 42 XCO O31 W7 SING N N 43 XCO O32 W12 SING N N 44 XCO O32 W8 SING N N 45 XCO O33 W10 SING N N 46 XCO O33 W9 SING N N 47 XCO O34 W10 SING N N 48 XCO O34 CO1 SING N N 49 XCO O35 W10 SING N N 50 XCO O35 W12 SING N N 51 XCO O36 W12 SING N N 52 XCO O36 CO1 SING N N 53 XCO O37 W1 SING N N 54 XCO O37 W2 SING N N 55 XCO O37 W3 SING N N 56 XCO O37 SI1 SING N N 57 XCO O38 W10 SING N N 58 XCO O38 W4 SING N N 59 XCO O38 W9 SING N N 60 XCO O38 SI1 SING N N 61 XCO O39 W5 SING N N 62 XCO O39 W6 SING N N 63 XCO O39 CO1 SING N N 64 XCO O39 SI1 SING N N 65 XCO O4 W4 DOUB N N 66 XCO O40 W12 SING N N 67 XCO O40 W7 SING N N 68 XCO O40 W8 SING N N 69 XCO O40 SI1 SING N N 70 XCO O5 W5 SING N N 71 XCO O6 W6 DOUB N N 72 XCO O7 W7 DOUB N N 73 XCO O8 W8 DOUB N N 74 XCO O9 W9 DOUB 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 XCO InChI InChI 1.03 "InChI=1S/Co.O4Si.H2O.34O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1" XCO InChIKey InChI 1.03 AGTAPVYOSBZRQH-UHFFFAOYSA-M XCO SMILES_CANONICAL CACTVS 3.385 "O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si@]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14" XCO SMILES CACTVS 3.385 "O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14" XCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Co]567O18[Si@]91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[O]" XCO SMILES "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Co]567O18[Si]91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[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 XCO "Create component" 2019-06-03 EBI XCO "Initial release" 2019-09-18 RCSB ##