data_ZKG # _chem_comp.id ZKG _chem_comp.name "ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "O39 P W11 Zr" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-05 _chem_comp.pdbx_modified_date 2015-07-30 _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 2769.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZKG _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 4XYY _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 ZKG O74 O1 O 0 1 N N N -21.189 -17.063 -4.036 -21.189 -17.063 -4.036 O74 ZKG 1 ZKG W22 W1 W 0 1 N N N -20.967 -18.290 -2.950 -20.967 -18.290 -2.950 W22 ZKG 2 ZKG O67 O2 O 0 1 N N N -22.138 -19.580 -3.609 -22.138 -19.580 -3.609 O67 ZKG 3 ZKG O68 O3 O 0 1 N N N -22.353 -17.937 -1.616 -22.353 -17.937 -1.616 O68 ZKG 4 ZKG O69 O4 O 0 1 N N N -19.660 -17.478 -1.671 -19.660 -17.478 -1.671 O69 ZKG 5 ZKG O73 O5 O 0 1 N N N -19.463 -19.233 -3.662 -19.463 -19.233 -3.662 O73 ZKG 6 ZKG O62 O6 O 0 1 N N N -20.194 -19.893 -1.368 -20.194 -19.893 -1.368 O62 ZKG 7 ZKG W20 W2 W 0 1 N N N -18.618 -18.363 -0.422 -18.618 -18.363 -0.422 W20 ZKG 8 ZKG O70 O7 O 0 1 N N N -17.535 -17.087 0.011 -17.535 -17.087 0.011 O70 ZKG 9 ZKG O64 O8 O 0 1 N N N -18.197 -19.699 0.753 -18.197 -19.699 0.753 O64 ZKG 10 ZKG O63 O9 O 0 1 N N N -20.154 -18.072 0.805 -20.154 -18.072 0.805 O63 ZKG 11 ZKG W21 W3 W 0 1 N N N -18.509 -20.671 -2.903 -18.509 -20.671 -2.903 W21 ZKG 12 ZKG O72 O10 O 0 1 N N N -17.271 -20.883 -4.021 -17.271 -20.883 -4.021 O72 ZKG 13 ZKG O66 O11 O 0 1 N N N -19.771 -21.824 -3.535 -19.771 -21.824 -3.535 O66 ZKG 14 ZKG O71 O12 O 0 1 N N N -17.742 -19.253 -1.808 -17.742 -19.253 -1.808 O71 ZKG 15 ZKG O65 O13 O 0 1 N N N -18.023 -21.913 -1.568 -18.023 -21.913 -1.568 O65 ZKG 16 ZKG P2 P1 P 0 1 N N N -21.099 -20.883 -0.542 -21.099 -20.883 -0.542 P2 ZKG 17 ZKG O61 O14 O 0 1 N N N -21.881 -21.645 -1.673 -21.881 -21.645 -1.673 O61 ZKG 18 ZKG W18 W4 W 0 1 N N N -23.534 -20.954 -3.153 -23.534 -20.954 -3.153 W18 ZKG 19 ZKG O55 O15 O 0 1 N N N -22.338 -22.204 -4.016 -22.338 -22.204 -4.016 O55 ZKG 20 ZKG O56 O16 O 0 1 N N N -24.615 -20.618 -4.441 -24.615 -20.618 -4.441 O56 ZKG 21 ZKG O78 O17 O 0 1 N N N -24.222 -22.216 -2.295 -24.222 -22.216 -2.295 O78 ZKG 22 ZKG ZR1 ZR1 ZR 0 0 N N N -23.526 -23.508 -0.650 -23.526 -23.508 -0.650 ZR1 ZKG 23 ZKG O77 O18 O 0 1 N N N -22.210 -24.143 -2.212 -22.210 -24.143 -2.212 O77 ZKG 24 ZKG W17 W5 W 0 1 N N N -21.021 -23.254 -3.126 -21.021 -23.254 -3.126 W17 ZKG 25 ZKG O54 O19 O 0 1 N N N -20.566 -24.406 -4.336 -20.566 -24.406 -4.336 O54 ZKG 26 ZKG O53 O20 O 0 1 N N N -19.730 -23.688 -1.763 -19.730 -23.688 -1.763 O53 ZKG 27 ZKG O76 O21 O 0 1 N N N -21.877 -23.795 0.682 -21.877 -23.795 0.682 O76 ZKG 28 ZKG W13 W6 W 0 1 N N N -20.931 -23.495 2.033 -20.931 -23.495 2.033 W13 ZKG 29 ZKG O60 O22 O 0 1 N N N -20.207 -21.800 0.412 -20.207 -21.800 0.412 O60 ZKG 30 ZKG W16 W7 W 0 1 N N N -18.471 -23.330 -0.447 -18.471 -23.330 -0.447 W16 ZKG 31 ZKG O52 O23 O 0 1 N N N -17.297 -24.557 -0.688 -17.297 -24.557 -0.688 O52 ZKG 32 ZKG O51 O24 O 0 1 N N N -17.739 -22.289 1.036 -17.739 -22.289 1.036 O51 ZKG 33 ZKG O45 O25 O 0 1 N N N -19.436 -24.204 1.020 -19.436 -24.204 1.020 O45 ZKG 34 ZKG W15 W8 W 0 1 N N N -18.644 -20.993 2.095 -18.644 -20.993 2.095 W15 ZKG 35 ZKG O50 O26 O 0 1 N N N -17.512 -20.670 3.336 -17.512 -20.670 3.336 O50 ZKG 36 ZKG O49 O27 O 0 1 N N N -20.094 -19.825 2.511 -20.094 -19.825 2.511 O49 ZKG 37 ZKG O44 O28 O 0 1 N N N -19.528 -22.350 2.922 -19.528 -22.350 2.922 O44 ZKG 38 ZKG O42 O29 O 0 1 N N N -21.074 -24.872 3.101 -21.074 -24.872 3.101 O42 ZKG 39 ZKG O41 O30 O 0 1 N N N -22.131 -22.119 2.614 -22.131 -22.119 2.614 O41 ZKG 40 ZKG O75 O31 O 0 1 N N N -24.007 -21.835 0.619 -24.007 -21.835 0.619 O75 ZKG 41 ZKG W12 W9 W 0 1 N N N -23.574 -20.995 2.029 -23.574 -20.995 2.029 W12 ZKG 42 ZKG O40 O32 O 0 1 N N N -24.827 -21.245 3.126 -24.827 -21.245 3.126 O40 ZKG 43 ZKG O59 O33 O 0 1 N N N -22.112 -20.077 0.337 -22.112 -20.077 0.337 O59 ZKG 44 ZKG W19 W10 W 0 1 N N N -23.671 -18.488 -0.466 -23.671 -18.488 -0.466 W19 ZKG 45 ZKG O58 O34 O 0 1 N N N -24.874 -17.353 -0.748 -24.874 -17.353 -0.748 O58 ZKG 46 ZKG O47 O35 O 0 1 N N N -22.765 -17.657 1.001 -22.765 -17.657 1.001 O47 ZKG 47 ZKG O57 O36 O 0 1 N N N -24.108 -19.703 -1.822 -24.108 -19.703 -1.822 O57 ZKG 48 ZKG O46 O37 O 0 1 N N N -24.423 -19.590 0.981 -24.423 -19.590 0.981 O46 ZKG 49 ZKG W14 W11 W 0 1 N N N -21.432 -18.577 2.101 -21.432 -18.577 2.101 W14 ZKG 50 ZKG O43 O38 O 0 1 N N N -22.621 -19.544 2.993 -22.621 -19.544 2.993 O43 ZKG 51 ZKG O48 O39 O 0 1 N N N -21.103 -17.309 3.242 -21.103 -17.309 3.242 O48 ZKG 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 ZKG O74 W22 DOUB N N 1 ZKG W22 O67 SING N N 2 ZKG W22 O68 SING N N 3 ZKG W22 O69 SING N N 4 ZKG W22 O73 SING N N 5 ZKG W22 O62 SING N N 6 ZKG O67 W18 SING N N 7 ZKG O68 W19 SING N N 8 ZKG O69 W20 SING N N 9 ZKG O73 W21 SING N N 10 ZKG O62 W20 SING N N 11 ZKG O62 W21 SING N N 12 ZKG O62 P2 SING N N 13 ZKG W20 O70 DOUB N N 14 ZKG W20 O64 SING N N 15 ZKG W20 O63 SING N N 16 ZKG W20 O71 SING N N 17 ZKG O64 W15 SING N N 18 ZKG O63 W14 SING N N 19 ZKG W21 O72 DOUB N N 20 ZKG W21 O66 SING N N 21 ZKG W21 O71 SING N N 22 ZKG W21 O65 SING N N 23 ZKG O66 W17 SING N N 24 ZKG O65 W16 SING N N 25 ZKG P2 O61 SING N N 26 ZKG P2 O60 SING N N 27 ZKG P2 O59 SING N N 28 ZKG O61 W18 SING N N 29 ZKG O61 W17 SING N N 30 ZKG W18 O55 SING N N 31 ZKG W18 O56 DOUB N N 32 ZKG W18 O78 SING N N 33 ZKG W18 O57 SING N N 34 ZKG O55 W17 SING N N 35 ZKG O78 ZR1 SING N N 36 ZKG ZR1 O77 SING N N 37 ZKG ZR1 O76 SING N N 38 ZKG ZR1 O75 SING N N 39 ZKG O77 W17 SING N N 40 ZKG W17 O54 DOUB N N 41 ZKG W17 O53 SING N N 42 ZKG O53 W16 SING N N 43 ZKG O76 W13 SING N N 44 ZKG W13 O60 SING N N 45 ZKG W13 O45 SING N N 46 ZKG W13 O44 SING N N 47 ZKG W13 O42 DOUB N N 48 ZKG W13 O41 SING N N 49 ZKG O60 W16 SING N N 50 ZKG O60 W15 SING N N 51 ZKG W16 O52 DOUB N N 52 ZKG W16 O51 SING N N 53 ZKG W16 O45 SING N N 54 ZKG O51 W15 SING N N 55 ZKG W15 O50 DOUB N N 56 ZKG W15 O49 SING N N 57 ZKG W15 O44 SING N N 58 ZKG O49 W14 SING N N 59 ZKG O41 W12 SING N N 60 ZKG O75 W12 SING N N 61 ZKG W12 O40 DOUB N N 62 ZKG W12 O59 SING N N 63 ZKG W12 O46 SING N N 64 ZKG W12 O43 SING N N 65 ZKG O59 W19 SING N N 66 ZKG O59 W14 SING N N 67 ZKG W19 O58 DOUB N N 68 ZKG W19 O47 SING N N 69 ZKG W19 O57 SING N N 70 ZKG W19 O46 SING N N 71 ZKG O47 W14 SING N N 72 ZKG W14 O43 SING N N 73 ZKG W14 O48 DOUB N N 74 # 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 ZKG InChI InChI 1.03 "InChI=1S/HO4P.35O.11W.Zr/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;" ZKG InChIKey InChI 1.03 NBVITJPYFSGCOJ-UHFFFAOYSA-N ZKG SMILES_CANONICAL CACTVS 3.385 "O=[W]123O[Zr]45O[W]67(=O)(O[PH]89[O]%10%11[W]%12%13(=O)(O4)O[W]%14%15(=O)(O5)O[W]%16%17(=O)(O6)O[W]%18%19(=O)(O7)O[W]%20%21(=O)(O1)O[W]%10(=O)(O2)(O%12)O[W]%11%22(=O)(O%13)O[W](=O)(O%14)(O%16)(O[W](=O)(O%20)(O%18)(O%22)[O]8%19%21)[O]9%15%17)O3" ZKG SMILES CACTVS 3.385 "O=[W]123O[Zr]45O[W]67(=O)(O[PH]89[O]%10%11[W]%12%13(=O)(O4)O[W]%14%15(=O)(O5)O[W]%16%17(=O)(O6)O[W]%18%19(=O)(O7)O[W]%20%21(=O)(O1)O[W]%10(=O)(O2)(O%12)O[W]%11%22(=O)(O%13)O[W](=O)(O%14)(O%16)(O[W](=O)(O%20)(O%18)(O%22)[O]8%19%21)[O]9%15%17)O3" ZKG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "O=[W]1234O[Zr]56O[W]78(=O)(O1)O2P91O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O8)(O7)O2" ZKG SMILES "OpenEye OEToolkits" 1.9.2 "O=[W]1234O[Zr]56O[W]78(=O)(O1)O2P91O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O8)(O7)O2" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZKG "Create component" 2015-02-05 EBI ZKG "Other modification" 2015-02-12 RCSB ZKG "Other modification" 2015-03-12 EBI ZKG "Modify formula" 2015-06-30 EBI ZKG "Initial release" 2015-07-29 RCSB ZKG "Modify value order" 2015-07-30 EBI #