data_KCO # _chem_comp.id KCO _chem_comp.name " Co-substituted beta-Keggin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Co O38 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 2717.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KCO _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 6RVE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KCO O1 O1 O 0 1 N N N 70.154 62.019 39.413 70.154 62.019 39.413 O1 KCO 1 KCO O10 O2 O 0 1 N N N 62.032 62.570 36.639 62.032 62.570 36.639 O10 KCO 2 KCO O12 O3 O 0 1 N N N 61.100 58.204 38.527 61.100 58.204 38.527 O12 KCO 3 KCO O13 O4 O 0 1 N N N 69.137 59.393 40.250 69.137 59.393 40.250 O13 KCO 4 KCO O14 O5 O 0 1 N N N 68.331 61.996 37.364 68.331 61.996 37.364 O14 KCO 5 KCO O15 O6 O 0 1 N N N 67.364 61.535 40.012 67.364 61.535 40.012 O15 KCO 6 KCO O16 O7 O 0 1 N N N 70.044 59.751 37.792 70.044 59.751 37.792 O16 KCO 7 KCO O17 O8 O 0 1 N N N 69.422 57.406 38.574 69.422 57.406 38.574 O17 KCO 8 KCO O18 O9 O 0 1 N N N 68.635 59.443 35.413 68.635 59.443 35.413 O18 KCO 9 KCO O19 O10 O 0 1 N N N 68.030 56.827 36.159 68.030 56.827 36.159 O19 KCO 10 KCO O2 O11 O 0 1 N N N 70.735 57.720 36.299 70.735 57.720 36.299 O2 KCO 11 KCO O20 O12 O 0 1 N N N 66.925 56.318 39.255 66.925 56.318 39.255 O20 KCO 12 KCO O21 O13 O 0 1 N N N 66.554 58.591 41.010 66.554 58.591 41.010 O21 KCO 13 KCO O22 O14 O 0 1 N N N 66.710 61.496 35.239 66.710 61.496 35.239 O22 KCO 14 KCO O23 O15 O 0 1 N N N 66.545 63.269 38.478 66.545 63.269 38.478 O23 KCO 15 KCO O24 O16 O 0 1 N N N 67.402 58.033 33.834 67.402 58.033 33.834 O24 KCO 16 KCO O25 O17 O 0 1 N N N 65.577 56.337 36.725 65.577 56.337 36.725 O25 KCO 17 KCO O26 O18 O 0 1 N N N 64.860 56.787 40.475 64.860 56.787 40.475 O26 KCO 18 KCO O27 O19 O 0 1 N N N 64.617 60.623 40.457 64.617 60.623 40.457 O27 KCO 19 KCO O28 O20 O 0 1 N N N 64.881 62.983 36.306 64.881 62.983 36.306 O28 KCO 20 KCO O29 O21 O 0 1 N N N 65.339 60.032 33.607 65.339 60.032 33.607 O29 KCO 21 KCO O3 O22 O 0 1 N N N 68.732 56.989 41.345 68.732 56.989 41.345 O3 KCO 22 KCO O30 O23 O 0 1 N N N 64.910 57.407 34.189 64.910 57.407 34.189 O30 KCO 23 KCO O31 O24 O 0 1 N N N 63.361 56.573 38.047 63.361 56.573 38.047 O31 KCO 24 KCO O32 O25 O 0 1 N N N 62.908 58.716 39.963 62.908 58.716 39.963 O32 KCO 25 KCO O33 O26 O 0 1 N N N 63.906 62.541 38.952 63.906 62.541 38.952 O33 KCO 26 KCO O34 O27 O 0 1 N N N 63.624 60.723 35.479 63.624 60.723 35.479 O34 KCO 27 KCO O35 O28 O 0 1 N N N 62.402 60.349 38.112 62.402 60.349 38.112 O35 KCO 28 KCO O37 O29 O 0 1 N N N 67.570 59.084 38.091 67.570 59.084 38.091 O37 KCO 29 KCO O38 O30 O 0 1 N N N 65.620 61.126 37.916 65.620 61.126 37.916 O38 KCO 30 KCO O39 O31 O 0 1 N N N 66.082 58.807 35.940 66.082 58.807 35.940 O39 KCO 31 KCO O4 O32 O 0 1 N N N 67.621 64.028 35.891 67.621 64.028 35.891 O4 KCO 32 KCO O40 O33 O 0 1 N N N 64.943 58.481 38.507 64.943 58.481 38.507 O40 KCO 33 KCO O5 O34 O 0 1 N N N 68.127 60.500 33.032 68.127 60.500 33.032 O5 KCO 34 KCO O6 O35 O 0 1 N N N 66.704 55.294 34.429 66.704 55.294 34.429 O6 KCO 35 KCO O7 O36 O 0 1 N N N 65.177 54.586 38.642 65.177 54.586 38.642 O7 KCO 36 KCO O8 O37 O 0 1 N N N 64.358 58.583 42.494 64.358 58.583 42.494 O8 KCO 37 KCO O9 O38 O 0 1 N N N 65.565 63.225 41.261 65.565 63.225 41.261 O9 KCO 38 KCO W1 W1 W 0 1 N N N 68.929 60.853 38.980 68.929 60.853 38.980 W1 KCO 39 KCO W10 W2 W 0 1 N N N 63.509 61.797 37.147 63.509 61.797 37.147 W10 KCO 40 KCO W12 W3 W 0 1 N N N 62.629 58.427 38.071 62.629 58.427 38.071 W12 KCO 41 KCO W2 W4 W 0 1 N N N 69.239 58.250 36.843 69.239 58.250 36.843 W2 KCO 42 KCO W3 W5 W 0 1 N N N 68.126 57.764 40.023 68.126 57.764 40.023 W3 KCO 43 KCO W4 W6 W 0 1 N N N 66.730 62.710 36.679 66.730 62.710 36.679 W4 KCO 44 KCO W5 W7 W 0 1 N N N 67.141 59.896 34.280 67.141 59.896 34.280 W5 KCO 45 KCO W6 W8 W 0 1 N N N 66.482 56.797 35.167 66.482 56.797 35.167 W6 KCO 46 KCO W7 W9 W 0 1 N N N 65.187 56.215 38.565 65.187 56.215 38.565 W7 KCO 47 KCO W8 W10 W 0 1 N N N 64.695 58.722 40.753 64.695 58.722 40.753 W8 KCO 48 KCO W9 W11 W 0 1 N N N 65.572 62.156 39.760 65.572 62.156 39.760 W9 KCO 49 KCO CO1 CO1 CO 0 0 N N S 64.075 59.136 34.712 64.075 59.136 34.712 CO1 KCO 50 KCO SI1 SI1 SI 0 0 N N S 66.059 59.383 37.557 66.059 59.383 37.557 SI1 KCO 51 # # 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 KCO O1 W1 DOUB N N 1 KCO O10 W10 DOUB N N 2 KCO O12 W12 DOUB N N 3 KCO O13 W1 SING N N 4 KCO O13 W3 SING N N 5 KCO O14 W1 SING N N 6 KCO O14 W4 SING N N 7 KCO O15 W1 SING N N 8 KCO O15 W9 SING N N 9 KCO O16 W1 SING N N 10 KCO O16 W2 SING N N 11 KCO O17 W2 SING N N 12 KCO O17 W3 SING N N 13 KCO O18 W2 SING N N 14 KCO O18 W5 SING N N 15 KCO O19 W2 SING N N 16 KCO O19 W6 SING N N 17 KCO O2 W2 DOUB N N 18 KCO O20 W3 SING N N 19 KCO O20 W7 SING N N 20 KCO O21 W3 SING N N 21 KCO O21 W8 SING N N 22 KCO O22 W4 SING N N 23 KCO O22 W5 SING N N 24 KCO O23 W4 SING N N 25 KCO O23 W9 SING N N 26 KCO O24 W5 SING N N 27 KCO O24 W6 SING N N 28 KCO O25 W6 SING N N 29 KCO O25 W7 SING N N 30 KCO O26 W7 SING N N 31 KCO O26 W8 SING N N 32 KCO O27 W8 SING N N 33 KCO O27 W9 SING N N 34 KCO O28 W10 SING N N 35 KCO O28 W4 SING N N 36 KCO O29 W5 SING N N 37 KCO O29 CO1 SING N N 38 KCO O3 W3 DOUB N N 39 KCO O30 W6 SING N N 40 KCO O30 CO1 SING N N 41 KCO O31 W12 SING N N 42 KCO O31 W7 SING N N 43 KCO O32 W12 SING N N 44 KCO O32 W8 SING N N 45 KCO O33 W10 SING N N 46 KCO O33 W9 SING N N 47 KCO O34 W10 SING N N 48 KCO O34 CO1 SING N N 49 KCO O35 W10 SING N N 50 KCO O35 W12 SING N N 51 KCO O37 W1 SING N N 52 KCO O37 W2 SING N N 53 KCO O37 W3 SING N N 54 KCO O37 SI1 SING N N 55 KCO O38 W10 SING N N 56 KCO O38 W4 SING N N 57 KCO O38 W9 SING N N 58 KCO O38 SI1 SING N N 59 KCO O39 W5 SING N N 60 KCO O39 W6 SING N N 61 KCO O39 CO1 SING N N 62 KCO O39 SI1 SING N N 63 KCO O4 W4 DOUB N N 64 KCO O40 W12 SING N N 65 KCO O40 W7 SING N N 66 KCO O40 W8 SING N N 67 KCO O40 SI1 SING N N 68 KCO O5 W5 DOUB N N 69 KCO O6 W6 DOUB N N 70 KCO O7 W7 DOUB N N 71 KCO O8 W8 DOUB N N 72 KCO O9 W9 DOUB N N 73 # # 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 KCO InChI InChI 1.03 "InChI=1S/Co.O4Si.34O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;" KCO InChIKey InChI 1.03 IDVQAOCIYXNSCW-UHFFFAOYSA-N KCO SMILES_CANONICAL CACTVS 3.385 "O=[W]123O[W]456(=O)O[Co@@]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si@@]([O]8%11%13)([O]3%19%20)[O]6%15%17" KCO SMILES CACTVS 3.385 "O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si]([O]8%11%13)([O]3%19%20)[O]6%15%17" KCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O77[Si@]%12%13O11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)O[W]23(=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O)(O8)(O%10)O[W]25(=O)(O%11)O%137[W](=O)(O%14)(O1)(O2)O[W]7(=O)(O4)(O3)O5)O6" KCO SMILES "OpenEye OEToolkits" 2.0.7 "O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O77[Si]%12%13O11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)O[W]23(=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O)(O8)(O%10)O[W]25(=O)(O%11)O%137[W](=O)(O%14)(O1)(O2)O[W]7(=O)(O4)(O3)O5)O6" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KCO "Create component" 2019-06-03 PDBE KCO "Initial release" 2019-09-18 RCSB ##