data_ZRW # _chem_comp.id ZRW _chem_comp.name W-Zr-cluster _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H2 O61 P2 W17 Zr" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-22 _chem_comp.pdbx_modified_date 2019-10-25 _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 4256.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZRW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 6HYB _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 ZRW O1 O1 O 0 1 N N N 21.937 18.134 14.756 ? ? ? O1 ZRW 1 ZRW O10 O2 O 0 1 N N N 25.682 18.551 17.854 ? ? ? O10 ZRW 2 ZRW O11 O3 O 0 1 N N N 23.684 18.966 19.830 ? ? ? O11 ZRW 3 ZRW O12 O4 O 0 1 N N N 22.017 18.638 22.073 ? ? ? O12 ZRW 4 ZRW O13 O5 O 0 1 N N N 21.057 21.202 21.245 ? ? ? O13 ZRW 5 ZRW O14 O6 O 0 1 N N N 18.449 21.911 22.027 ? ? ? O14 ZRW 6 ZRW O15 O7 O 0 1 N N N 18.587 23.601 19.812 ? ? ? O15 ZRW 7 ZRW O16 O8 O 0 1 N N N 17.972 25.476 17.830 ? ? ? O16 ZRW 8 ZRW O17 O9 O 0 1 N N N 20.611 24.952 16.960 ? ? ? O17 ZRW 9 ZRW O18 O10 O 0 1 N N N 21.197 25.443 14.226 ? ? ? O18 ZRW 10 ZRW O19 O11 O 0 1 N N N 23.058 23.412 14.597 ? ? ? O19 ZRW 11 ZRW O1L O12 O 0 1 N N N 20.166 20.212 15.033 ? ? ? O1L ZRW 12 ZRW O2 O13 O 0 1 N N N 20.479 18.469 17.079 ? ? ? O2 ZRW 13 ZRW O20 O14 O 0 1 N N N 25.201 21.675 14.204 ? ? ? O20 ZRW 14 ZRW O21 O15 O 0 1 N N N 22.837 21.238 19.004 ? ? ? O21 ZRW 15 ZRW O22 O16 O 0 1 N N N 20.907 22.917 18.960 ? ? ? O22 ZRW 16 ZRW O23 O17 O 0 1 N N N 22.532 22.867 17.045 ? ? ? O23 ZRW 17 ZRW O24 O18 O 0 1 N N N 25.594 20.805 19.398 ? ? ? O24 ZRW 18 ZRW O25 O19 O 0 1 N N N 23.635 20.846 21.661 ? ? ? O25 ZRW 19 ZRW O26 O20 O 0 1 N N N 20.494 23.739 21.685 ? ? ? O26 ZRW 20 ZRW O27 O21 O 0 1 N N N 20.259 25.691 19.443 ? ? ? O27 ZRW 21 ZRW O28 O22 O 0 1 N N N 23.027 25.605 16.212 ? ? ? O28 ZRW 22 ZRW O29 O23 O 0 1 N N N 25.167 23.585 16.181 ? ? ? O29 ZRW 23 ZRW O2L O24 O 0 1 N N N 18.423 20.238 17.002 ? ? ? O2L ZRW 24 ZRW O3 O25 O 0 1 N N N 18.400 18.274 18.909 ? ? ? O3 ZRW 25 ZRW O30 O26 O 0 1 N N N 26.580 23.019 18.301 ? ? ? O30 ZRW 26 ZRW O31 O27 O 0 1 N N N 28.191 21.299 19.857 ? ? ? O31 ZRW 27 ZRW O32 O28 O 0 1 N N N 26.215 21.721 21.796 ? ? ? O32 ZRW 28 ZRW O33 O29 O 0 1 N N N 24.664 21.465 24.105 ? ? ? O33 ZRW 29 ZRW O34 O30 O 0 1 N N N 22.866 23.157 22.745 ? ? ? O34 ZRW 30 ZRW O35 O31 O 0 1 N N N 21.008 24.746 24.172 ? ? ? O35 ZRW 31 ZRW O36 O32 O 0 1 N N N 21.144 26.365 21.926 ? ? ? O36 ZRW 32 ZRW O37 O33 O 0 1 N N N 20.570 28.335 20.043 ? ? ? O37 ZRW 33 ZRW O38 O34 O 0 1 N N N 22.406 26.926 18.442 ? ? ? O38 ZRW 34 ZRW O39 O35 O 0 1 N N N 23.784 28.254 16.365 ? ? ? O39 ZRW 35 ZRW O3L O36 O 0 1 N N N 18.781 22.978 17.154 ? ? ? O3L ZRW 36 ZRW O4 O37 O 0 1 N N N 23.078 19.106 17.161 ? ? ? O4 ZRW 37 ZRW O40 O38 O 0 1 N N N 25.614 26.197 16.662 ? ? ? O40 ZRW 38 ZRW O41 O39 O 0 1 N N N 27.781 24.457 16.279 ? ? ? O41 ZRW 39 ZRW O42 O40 O 0 1 N N N 24.635 23.233 20.449 ? ? ? O42 ZRW 40 ZRW O43 O41 O 0 1 N N N 22.775 24.967 20.495 ? ? ? O43 ZRW 41 ZRW O44 O42 O 0 1 N N N 24.423 24.886 18.568 ? ? ? O44 ZRW 42 ZRW O45 O43 O 0 1 N N N 25.164 25.658 20.813 ? ? ? O45 ZRW 43 ZRW O46 O44 O 0 1 N N N 27.381 23.833 20.629 ? ? ? O46 ZRW 44 ZRW O47 O45 O 0 1 N N N 25.312 23.913 23.069 ? ? ? O47 ZRW 45 ZRW O48 O46 O 0 1 N N N 23.432 25.635 23.162 ? ? ? O48 ZRW 46 ZRW O49 O47 O 0 1 N N N 23.179 27.697 20.798 ? ? ? O49 ZRW 47 ZRW O4L O48 O 0 1 N N N 20.414 22.990 15.179 ? ? ? O4L ZRW 48 ZRW O5 O49 O 0 1 N N N 20.960 19.138 19.610 ? ? ? O5 ZRW 49 ZRW O50 O50 O 0 1 N N N 24.870 27.650 18.801 ? ? ? O50 ZRW 50 ZRW O51 O51 O 0 1 N N N 27.193 25.528 18.737 ? ? ? O51 ZRW 51 ZRW O52 O52 O 0 1 N N N 29.242 25.985 20.593 ? ? ? O52 ZRW 52 ZRW O53 O53 O 0 1 N N N 27.133 25.770 22.490 ? ? ? O53 ZRW 53 ZRW O54 O54 O 0 1 N N N 25.712 26.049 24.845 ? ? ? O54 ZRW 54 ZRW O55 O55 O 0 1 N N N 25.203 27.577 22.566 ? ? ? O55 ZRW 55 ZRW O56 O56 O 0 1 N N N 25.170 29.702 20.699 ? ? ? O56 ZRW 56 ZRW O57 O57 O 0 1 N N N 26.931 27.519 20.533 ? ? ? O57 ZRW 57 ZRW O6 O58 O 0 1 N N N 19.067 20.944 19.540 ? ? ? O6 ZRW 58 ZRW O7 O59 O 0 1 N N N 22.829 20.768 15.245 ? ? ? O7 ZRW 59 ZRW O8 O60 O 0 1 N N N 20.944 20.926 17.402 ? ? ? O8 ZRW 60 ZRW O9 O61 O 0 1 N N N 24.814 21.066 16.905 ? ? ? O9 ZRW 61 ZRW P1 P1 P 0 1 N N N 21.817 22.002 18.106 ? ? ? P1 ZRW 62 ZRW P2 P2 P 0 1 N N N 24.217 24.647 20.060 ? ? ? P2 ZRW 63 ZRW W1 W1 W 0 1 N N N 21.590 19.439 15.812 ? ? ? W1 ZRW 64 ZRW W10 W2 W 0 1 N N N 24.507 22.212 22.554 ? ? ? W10 ZRW 65 ZRW W11 W3 W 0 1 N N N 21.816 24.746 22.658 ? ? ? W11 ZRW 66 ZRW W12 W4 W 0 1 N N N 21.482 26.870 20.082 ? ? ? W12 ZRW 67 ZRW W13 W5 W 0 1 N N N 23.895 26.769 17.272 ? ? ? W13 ZRW 68 ZRW W14 W6 W 0 1 N N N 26.389 24.557 17.291 ? ? ? W14 ZRW 69 ZRW W15 W7 W 0 1 N N N 27.547 25.708 20.608 ? ? ? W15 ZRW 70 ZRW W16 W8 W 0 1 N N N 25.339 25.787 23.195 ? ? ? W16 ZRW 71 ZRW W17 W9 W 0 1 N N N 25.020 27.982 20.640 ? ? ? W17 ZRW 72 ZRW W2 W10 W 0 1 N N N 19.424 19.518 18.310 ? ? ? W2 ZRW 73 ZRW W3 W11 W 0 1 N N N 24.467 19.706 18.224 ? ? ? W3 ZRW 74 ZRW W4 W12 W 0 1 N N N 22.247 19.765 20.784 ? ? ? W4 ZRW 75 ZRW W5 W13 W 0 1 N N N 19.572 22.325 20.788 ? ? ? W5 ZRW 76 ZRW W6 W14 W 0 1 N N N 19.259 24.378 18.155 ? ? ? W6 ZRW 77 ZRW W7 W15 W 0 1 N N N 21.571 24.305 15.463 ? ? ? W7 ZRW 78 ZRW W8 W16 W 0 1 N N N 24.155 22.135 15.492 ? ? ? W8 ZRW 79 ZRW W9 W17 W 0 1 N N N 26.689 22.112 19.995 ? ? ? W9 ZRW 80 ZRW ZR1 ZR1 ZR 0 0 N N N 18.596 21.720 15.383 ? ? ? ZR1 ZRW 81 ZRW H1 H1 H 0 1 N N N ? ? ? ? ? ? H1 ZRW 82 ZRW H2 H2 H 0 1 N N N ? ? ? ? ? ? H2 ZRW 83 # # 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 ZRW O1 W1 DOUB N N 1 ZRW O10 W3 DOUB N N 2 ZRW O11 W3 SING N N 3 ZRW O11 W4 SING N N 4 ZRW O12 W4 DOUB N N 5 ZRW O13 W4 SING N N 6 ZRW O13 W5 SING N N 7 ZRW O14 W5 DOUB N N 8 ZRW O15 W5 SING N N 9 ZRW O15 W6 SING N N 10 ZRW O16 W6 DOUB N N 11 ZRW O17 W6 SING N N 12 ZRW O17 W7 SING N N 13 ZRW O18 W7 DOUB N N 14 ZRW O19 W7 SING N N 15 ZRW O19 W8 SING N N 16 ZRW O1L W1 SING N N 17 ZRW O1L ZR1 SING N N 18 ZRW O2 W1 SING N N 19 ZRW O2 W2 SING N N 20 ZRW O20 W8 DOUB N N 21 ZRW O21 P1 SING N N 22 ZRW O21 W3 SING N N 23 ZRW O21 W4 SING N N 24 ZRW O22 P1 SING N N 25 ZRW O22 W5 SING N N 26 ZRW O22 W6 SING N N 27 ZRW O23 P1 SING N N 28 ZRW O23 W7 SING N N 29 ZRW O23 W8 SING N N 30 ZRW O24 W3 SING N N 31 ZRW O24 W9 SING N N 32 ZRW O25 W10 SING N N 33 ZRW O25 W4 SING N N 34 ZRW O26 W11 SING N N 35 ZRW O26 W5 SING N N 36 ZRW O27 W12 SING N N 37 ZRW O27 W6 SING N N 38 ZRW O28 W13 SING N N 39 ZRW O28 W7 SING N N 40 ZRW O29 W14 SING N N 41 ZRW O29 W8 SING N N 42 ZRW O2L W2 SING N N 43 ZRW O2L ZR1 SING N N 44 ZRW O3 W2 SING N N 45 ZRW O30 W14 SING N N 46 ZRW O30 W9 SING N N 47 ZRW O31 W9 DOUB N N 48 ZRW O32 W10 SING N N 49 ZRW O32 W9 SING N N 50 ZRW O33 W10 DOUB N N 51 ZRW O34 W10 SING N N 52 ZRW O34 W11 SING N N 53 ZRW O35 W11 DOUB N N 54 ZRW O36 W11 SING N N 55 ZRW O36 W12 SING N N 56 ZRW O37 W12 DOUB N N 57 ZRW O38 W12 SING N N 58 ZRW O38 W13 SING N N 59 ZRW O39 W13 DOUB N N 60 ZRW O3L W6 SING N N 61 ZRW O3L ZR1 SING N N 62 ZRW O4 W1 SING N N 63 ZRW O4 W3 SING N N 64 ZRW O40 W13 SING N N 65 ZRW O40 W14 SING N N 66 ZRW O41 W14 DOUB N N 67 ZRW O42 P2 SING N N 68 ZRW O42 W10 SING N N 69 ZRW O42 W9 SING N N 70 ZRW O43 P2 SING N N 71 ZRW O43 W11 SING N N 72 ZRW O43 W12 SING N N 73 ZRW O44 P2 SING N N 74 ZRW O44 W13 SING N N 75 ZRW O44 W14 SING N N 76 ZRW O45 P2 SING N N 77 ZRW O45 W15 SING N N 78 ZRW O45 W16 SING N N 79 ZRW O45 W17 SING N N 80 ZRW O46 W15 SING N N 81 ZRW O46 W9 SING N N 82 ZRW O47 W10 SING N N 83 ZRW O47 W16 SING N N 84 ZRW O48 W11 SING N N 85 ZRW O48 W16 SING N N 86 ZRW O49 W12 SING N N 87 ZRW O49 W17 SING N N 88 ZRW O4L W7 SING N N 89 ZRW O4L ZR1 SING N N 90 ZRW O5 W2 SING N N 91 ZRW O5 W4 SING N N 92 ZRW O50 W13 SING N N 93 ZRW O50 W17 SING N N 94 ZRW O51 W14 SING N N 95 ZRW O51 W15 SING N N 96 ZRW O52 W15 DOUB N N 97 ZRW O53 W15 SING N N 98 ZRW O53 W16 SING N N 99 ZRW O54 W16 DOUB N N 100 ZRW O55 W16 SING N N 101 ZRW O55 W17 SING N N 102 ZRW O56 W17 DOUB N N 103 ZRW O57 W15 SING N N 104 ZRW O57 W17 SING N N 105 ZRW O6 W2 SING N N 106 ZRW O6 W5 SING N N 107 ZRW O7 W1 SING N N 108 ZRW O7 W8 SING N N 109 ZRW O8 P1 SING N N 110 ZRW O8 W1 SING N N 111 ZRW O8 W2 SING N N 112 ZRW O9 W3 SING N N 113 ZRW O9 W8 SING N N 114 ZRW P1 H1 SING N N 115 ZRW P2 H2 SING N N 116 # # 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 ZRW InChI InChI 1.03 "InChI=1S/2HO4P.H2O.52O.17W.Zr/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*5H;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;/p-1" ZRW InChIKey InChI 1.03 LRQWFSUELMUBNO-UHFFFAOYSA-M ZRW SMILES_CANONICAL CACTVS 3.385 "O.O=[W]123O[Zr]45O[W]67(O[PH]89O[W]%10%11(=O)(O4)O[W]%12(=O)(O5)O[W]%13%14(=O)O[W]%15%16(=O)(O[PH]%17%18O[W]%19%20%21(=O)O[W]%22(=O)(O1)O[W]%23(=O)(O8)(O6)O[W](=O)(O7)(O[W]%24(=O)(O[W](=O)(O%23)(O%19)O[W]%25%26(=O)(O%24)O[W]%27(=O)(O%13)(O%15)O[W](=O)(O%20)(O[W](=O)(O%17)(O%14)(O[W](=O)(O9)(O2)(O%12)O%22)O%21)(O%25)[O]%18%26%27)O%16)O%10)O%11)O3" ZRW SMILES CACTVS 3.385 "O.O=[W]123O[Zr]45O[W]67(O[PH]89O[W]%10%11(=O)(O4)O[W]%12(=O)(O5)O[W]%13%14(=O)O[W]%15%16(=O)(O[PH]%17%18O[W]%19%20%21(=O)O[W]%22(=O)(O1)O[W]%23(=O)(O8)(O6)O[W](=O)(O7)(O[W]%24(=O)(O[W](=O)(O%23)(O%19)O[W]%25%26(=O)(O%24)O[W]%27(=O)(O%13)(O%15)O[W](=O)(O%20)(O[W](=O)(O%17)(O%14)(O[W](=O)(O9)(O2)(O%12)O%22)O%21)(O%25)[O]%18%26%27)O%16)O%10)O%11)O3" ZRW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "O=[W]1234O[Zr]56O[W]78(=O)(O1)O[W]91%10(=O)O[W]%11%12(=O)(O2)O[W]2%13%14(=O)O%11P%11%15O9[W]9%16(=O)(O1)O[W]1%17(=O)(O7)O8P78O3[W]3(=O)(O4)(O2)O[W]24(=O)(O5)O7[W](O6)(O2)(O1)(O[W]12(=O)(O%17)O8[W](=O)(O4)(O3)(O1)O[W]13(=O)(O%13)O%11[W](=O)(O1)(O9)(O2)O[W]12(=O)(O%16)O%154[W](=O)(O%12)(O%10)(O1)O[W]4(=O)(O%14)(O3)O2)[O]" ZRW SMILES "OpenEye OEToolkits" 2.0.6 "O=[W]1234O[Zr]56O[W]78(=O)(O1)O[W]91%10(=O)O[W]%11%12(=O)(O2)O[W]2%13%14(=O)O%11P%11%15O9[W]9%16(=O)(O1)O[W]1%17(=O)(O7)O8P78O3[W]3(=O)(O4)(O2)O[W]24(=O)(O5)O7[W](O6)(O2)(O1)(O[W]12(=O)(O%17)O8[W](=O)(O4)(O3)(O1)O[W]13(=O)(O%13)O%11[W](=O)(O1)(O9)(O2)O[W]12(=O)(O%16)O%154[W](=O)(O%12)(O%10)(O1)O[W]4(=O)(O%14)(O3)O2)[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 ZRW "Create component" 2018-10-22 EBI ZRW "Initial release" 2019-10-30 RCSB ##