data_WCO # _chem_comp.id WCO _chem_comp.name "Co-substituted alpha-Keggin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Co O39 P W11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _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 2736.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WCO _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 6RUN _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 WCO O40 O1 O 0 1 N N N 46.318 1.442 25.628 46.318 1.442 25.628 O40 WCO 1 WCO O41 O2 O 0 1 N N N 45.540 3.240 23.636 45.540 3.240 23.636 O41 WCO 2 WCO O42 O3 O 0 1 N N N 47.316 4.176 21.597 47.316 4.176 21.597 O42 WCO 3 WCO O43 O4 O 0 1 N N N 44.333 3.470 25.996 44.333 3.470 25.996 O43 WCO 4 WCO O44 O5 O 0 1 N N N 45.047 5.665 22.689 45.047 5.665 22.689 O44 WCO 5 WCO O45 O6 O 0 1 N N N 44.778 4.615 20.247 44.778 4.615 20.247 O45 WCO 6 WCO O46 O7 O 0 1 N N N 43.573 0.959 25.854 43.573 0.959 25.854 O46 WCO 7 WCO O47 O8 O 0 1 N N N 41.819 2.765 26.618 41.819 2.765 26.618 O47 WCO 8 WCO O48 O9 O 0 1 N N N 42.848 5.326 27.452 42.848 5.326 27.452 O48 WCO 9 WCO O49 O10 O 0 1 N N N 43.517 5.404 24.681 43.517 5.404 24.681 O49 WCO 10 WCO O50 O11 O 0 1 N N N 43.779 8.053 23.450 43.779 8.053 23.450 O50 WCO 11 WCO O51 O12 O 0 1 N N N 43.088 6.485 21.181 43.088 6.485 21.181 O51 WCO 12 WCO O52 O13 O 0 1 N N N 42.978 5.818 18.437 42.978 5.818 18.437 O52 WCO 13 WCO O53 O14 O 0 1 N N N 42.677 3.215 19.395 42.677 3.215 19.395 O53 WCO 14 WCO O54 O15 O 0 1 N N N 41.364 1.128 17.989 41.364 1.128 17.989 O54 WCO 15 WCO O55 O16 O 0 1 N N N 40.980 0.184 20.575 40.980 0.184 20.575 O55 WCO 16 WCO O56 O17 O 0 1 N N N 40.436 -1.826 22.471 40.436 -1.826 22.471 O56 WCO 17 WCO O57 O18 O 0 1 N N N 41.703 0.011 24.187 41.703 0.011 24.187 O57 WCO 18 WCO O58 O19 O 0 1 N N N 41.086 0.059 26.923 41.086 0.059 26.923 O58 WCO 19 WCO O59 O20 O 0 1 N N N 42.672 2.731 24.186 42.672 2.731 24.186 O59 WCO 20 WCO O60 O21 O 0 1 N N N 43.147 4.104 22.167 43.147 4.104 22.167 O60 WCO 21 WCO O61 O22 O 0 1 N N N 42.375 1.717 21.929 42.375 1.717 21.929 O61 WCO 22 WCO O62 O23 O 0 1 N N N 40.788 3.504 22.764 40.788 3.504 22.764 O62 WCO 23 WCO O63 O24 O 0 1 N N N 41.055 4.902 25.432 41.055 4.902 25.432 O63 WCO 24 WCO O64 O25 O 0 1 N N N 41.491 6.334 23.259 41.491 6.334 23.259 O64 WCO 25 WCO O65 O26 O 0 1 N N N 41.066 5.017 20.273 41.066 5.017 20.273 O65 WCO 26 WCO O66 O27 O 0 1 N N N 40.291 2.580 20.113 40.291 2.580 20.113 O66 WCO 27 WCO O67 O28 O 0 1 N N N 39.713 0.801 22.711 39.713 0.801 22.711 O67 WCO 28 WCO O68 O29 O 0 1 N N N 40.061 1.780 25.098 40.061 1.780 25.098 O68 WCO 29 WCO O69 O30 O 0 1 N N N 38.882 4.030 24.327 38.882 4.030 24.327 O69 WCO 30 WCO O70 O31 O 0 1 N N N 39.019 6.751 24.631 39.019 6.751 24.631 O70 WCO 31 WCO O71 O32 O 0 1 N N N 39.259 5.509 22.191 39.259 5.509 22.191 O71 WCO 32 WCO O72 O33 O 0 1 N N N 38.324 4.634 19.697 38.324 4.634 19.697 O72 WCO 33 WCO O73 O34 O 0 1 N N N 38.454 3.044 21.954 38.454 3.044 21.954 O73 WCO 34 WCO O74 O35 O 0 1 N N N 37.435 1.542 24.135 37.435 1.542 24.135 O74 WCO 35 WCO O75 O36 O 0 1 N N N 44.828 0.731 23.548 44.828 0.731 23.548 O75 WCO 36 WCO O76 O37 O 0 1 N N N 45.325 2.321 21.225 45.325 2.321 21.225 O76 WCO 37 WCO O77 O38 O 0 1 N N N 43.437 0.748 19.697 43.437 0.748 19.697 O77 WCO 38 WCO O78 O39 O 0 1 N N N 42.875 -0.924 22.039 42.875 -0.924 22.039 O78 WCO 39 WCO P2 P1 P 0 1 N N R 42.259 3.000 22.747 42.259 3.000 22.747 P2 WCO 40 WCO W12 W1 W 0 1 N N N 44.902 1.870 24.840 44.902 1.870 24.840 W12 WCO 41 WCO W13 W2 W 0 1 N N N 45.594 3.888 21.844 45.594 3.888 21.844 W13 WCO 42 WCO W14 W3 W 0 1 N N N 42.757 4.346 26.051 42.757 4.346 26.051 W14 WCO 43 WCO W15 W4 W 0 1 N N N 43.436 6.388 23.051 43.436 6.388 23.051 W15 WCO 44 WCO W16 W5 W 0 1 N N N 42.940 5.008 19.907 42.940 5.008 19.907 W16 WCO 45 WCO W17 W6 W 0 1 N N N 41.865 1.466 19.547 41.865 1.466 19.547 W17 WCO 46 WCO W18 W7 W 0 1 N N N 41.330 -0.369 22.357 41.330 -0.369 22.357 W18 WCO 47 WCO W19 W8 W 0 1 N N N 41.688 1.114 25.724 41.688 1.114 25.724 W19 WCO 48 WCO W20 W9 W 0 1 N N N 39.932 5.501 23.923 39.932 5.501 23.923 W20 WCO 49 WCO W21 W10 W 0 1 N N N 39.505 4.161 20.830 39.505 4.161 20.830 W21 WCO 50 WCO W22 W11 W 0 1 N N N 38.880 2.200 23.607 38.880 2.200 23.607 W22 WCO 51 WCO CO1 CO1 CO 0 0 N N N 44.378 0.506 21.520 44.378 0.506 21.520 CO1 WCO 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 WCO O40 W12 DOUB N N 1 WCO O41 W12 SING N N 2 WCO O41 W13 SING N N 3 WCO O42 W13 DOUB N N 4 WCO O43 W12 SING N N 5 WCO O43 W14 SING N N 6 WCO O44 W13 SING N N 7 WCO O44 W15 SING N N 8 WCO O45 W13 SING N N 9 WCO O45 W16 SING N N 10 WCO O46 W12 SING N N 11 WCO O46 W19 SING N N 12 WCO O47 W14 SING N N 13 WCO O47 W19 SING N N 14 WCO O48 W14 DOUB N N 15 WCO O49 W14 SING N N 16 WCO O49 W15 SING N N 17 WCO O50 W15 DOUB N N 18 WCO O51 W15 SING N N 19 WCO O51 W16 SING N N 20 WCO O52 W16 DOUB N N 21 WCO O53 W16 SING N N 22 WCO O53 W17 SING N N 23 WCO O54 W17 DOUB N N 24 WCO O55 W17 SING N N 25 WCO O55 W18 SING N N 26 WCO O56 W18 DOUB N N 27 WCO O57 W18 SING N N 28 WCO O57 W19 SING N N 29 WCO O58 W19 DOUB N N 30 WCO O59 P2 DOUB N N 31 WCO O59 W12 SING N N 32 WCO O59 W14 SING N N 33 WCO O59 W19 SING N N 34 WCO O60 P2 SING N N 35 WCO O60 W13 SING N N 36 WCO O60 W15 SING N N 37 WCO O60 W16 SING N N 38 WCO O61 P2 SING N N 39 WCO O61 W17 SING N N 40 WCO O61 W18 SING N N 41 WCO O61 CO1 SING N N 42 WCO O62 P2 SING N N 43 WCO O62 W20 SING N N 44 WCO O62 W21 SING N N 45 WCO O62 W22 SING N N 46 WCO O63 W14 SING N N 47 WCO O63 W20 SING N N 48 WCO O64 W15 SING N N 49 WCO O64 W20 SING N N 50 WCO O65 W16 SING N N 51 WCO O65 W21 SING N N 52 WCO O66 W17 SING N N 53 WCO O66 W21 SING N N 54 WCO O67 W18 SING N N 55 WCO O67 W22 SING N N 56 WCO O68 W19 SING N N 57 WCO O68 W22 SING N N 58 WCO O69 W20 SING N N 59 WCO O69 W22 SING N N 60 WCO O70 W20 DOUB N N 61 WCO O71 W20 SING N N 62 WCO O71 W21 SING N N 63 WCO O72 W21 DOUB N N 64 WCO O73 W21 SING N N 65 WCO O73 W22 SING N N 66 WCO O74 W22 DOUB N N 67 WCO O75 W12 SING N N 68 WCO O75 CO1 SING N N 69 WCO O76 W13 SING N N 70 WCO O76 CO1 SING N N 71 WCO O77 W17 SING N N 72 WCO O77 CO1 SING N N 73 WCO O78 W18 SING N N 74 WCO O78 CO1 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 WCO InChI InChI 1.03 "InChI=1S/Co.O4P.35O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;" WCO InChIKey InChI 1.03 GUWWRWSAWASHGN-UHFFFAOYSA-N WCO SMILES_CANONICAL CACTVS 3.385 "O=[W]123O[Co]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P@@](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16" WCO SMILES CACTVS 3.385 "O=[W]123O[Co]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16" WCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Co]567O[W]89%10(=O)O55P%11%12=O11[W]%13(=O)(O2)(O8)O[W]11(=O)(O3)O[W]238(=O)O%11%11[W](=O)(O6)(O4)(O2)O[W]%112(=O)(O3)O[W]5(=O)(O7)(O9)O[W]34(=O)(O2)O%122[W](=O)(O%10)(O%13)(O3)O[W]2(=O)(O1)(O4)O8" WCO SMILES "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Co]567O[W]89%10(=O)O55P%11%12=O11[W]%13(=O)(O2)(O8)O[W]11(=O)(O3)O[W]238(=O)O%11%11[W](=O)(O6)(O4)(O2)O[W]%112(=O)(O3)O[W]5(=O)(O7)(O9)O[W]34(=O)(O2)O%122[W](=O)(O%10)(O%13)(O3)O[W]2(=O)(O1)(O4)O8" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WCO "Create component" 2019-05-28 EBI WCO "Initial release" 2019-09-18 RCSB 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