data_E43 # _chem_comp.id E43 _chem_comp.name 12-POLYTUNGSTATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H2 O40 W12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 6 _chem_comp.pdbx_initial_date 2013-07-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 2848.072 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E43 _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 4BVO _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 E43 O1 O1 O 0 1 N N N -24.114 -22.336 2.257 3.524 2.306 2.430 O1 E43 1 E43 W1 W1 W 0 1 N N N -25.128 -21.298 1.249 2.083 1.697 1.603 W1 E43 2 E43 O2 O2 O 0 1 N N N -26.647 -23.680 -2.295 -1.441 1.911 4.043 O2 E43 3 E43 W2 W2 W 0 1 N N N -26.553 -22.073 -1.576 -0.615 1.685 2.531 W2 E43 4 E43 O3 O3 O 0 1 N N N -29.623 -21.551 1.887 -0.089 4.939 -0.064 O3 E43 5 E43 W3 W3 W 0 1 N N N -28.337 -20.777 0.979 0.031 3.202 0.228 W3 E43 6 E43 O4 O4 O 0 1 N N N -27.906 -14.829 -3.867 -3.325 -2.526 -2.486 O4 E43 7 E43 W4 W4 W 0 1 N N N -27.555 -16.267 -2.911 -2.362 -1.433 -1.483 W4 E43 8 E43 O5 O5 O 0 1 N N N -28.459 -20.160 -5.236 -4.389 -0.038 2.060 O5 E43 9 E43 W5 W5 W 0 1 N N N -27.878 -19.435 -3.735 -3.127 -0.021 0.875 W5 E43 10 E43 O6 O6 O 0 1 N N N -31.410 -18.017 -1.065 -3.345 2.559 -2.432 O6 E43 11 E43 W6 W6 W 0 1 N N N -29.651 -18.208 -1.190 -2.373 1.452 -1.454 W6 E43 12 E43 O7 O7 O 0 1 N N N -23.166 -15.439 -3.348 -0.053 -4.936 -0.180 O7 E43 13 E43 W7 W7 W 0 1 N N N -24.006 -16.715 -2.526 0.053 -3.206 0.158 W7 E43 14 E43 O8 O8 O 0 1 N N N -20.992 -19.272 -0.276 3.540 -2.339 2.372 O8 E43 15 E43 W8 W8 W 0 1 N N N -22.745 -19.083 -0.523 2.092 -1.721 1.564 W8 E43 16 E43 O9 O9 O 0 1 N N N -23.480 -20.789 -4.616 -1.429 -2.012 3.999 O9 E43 17 E43 W9 W9 W 0 1 N N N -24.252 -19.928 -3.294 -0.604 -1.749 2.492 W9 E43 18 E43 O10 O10 O 0 1 N N N -23.919 -17.499 3.785 4.727 0.031 -1.520 O10 E43 19 E43 W10 W10 W 0 1 N N N -24.758 -17.670 2.256 2.987 0.025 -1.230 W10 E43 20 E43 O11 O11 O 0 1 N N N -25.686 -13.607 0.232 1.028 -2.465 -3.988 O11 E43 21 E43 W11 W11 W 0 1 N N N -25.867 -15.334 0.273 0.876 -1.391 -2.587 W11 E43 22 E43 O12 O12 O 0 1 N N N -29.218 -16.807 3.112 1.011 2.560 -3.936 O12 E43 23 E43 W12 W12 W 0 1 N N N -27.984 -17.255 1.912 0.866 1.458 -2.556 W12 E43 24 E43 O13 O13 O 0 1 N N N -23.908 -18.070 -3.876 -0.726 -3.691 1.955 O13 E43 25 E43 O14 O14 O 0 1 N N N -27.364 -15.467 1.477 0.943 0.049 -3.993 O14 E43 26 E43 O15 O15 O 0 1 N N N -22.637 -17.105 -1.231 1.850 -3.629 0.962 O15 E43 27 E43 O16 O16 O 0 1 N N N -29.230 -19.859 -0.323 -1.844 3.123 -0.482 O16 E43 28 E43 O17 O17 O 0 1 N N N -25.249 -22.506 -0.229 1.154 2.277 3.302 O17 E43 29 E43 O18 O18 O 0 1 N N N -25.772 -16.557 -3.193 -1.820 -3.123 -0.552 O18 E43 30 E43 O19 O19 O 0 1 N N N -24.584 -15.939 -0.881 1.040 -3.116 -1.585 O19 E43 31 E43 O20 O20 O 0 1 N N N -27.082 -15.576 -1.184 -1.074 -1.519 -3.015 O20 E43 32 E43 O21 O21 O 0 1 N N N -23.628 -20.588 0.125 2.537 -0.022 2.530 O21 E43 33 E43 O22 O22 O 0 1 N N N -23.166 -20.421 -1.643 1.168 -2.346 3.250 O22 E43 34 E43 O23 O23 O 0 1 N N N -29.348 -16.580 -2.170 -3.270 0.017 -2.548 O23 E43 35 E43 O24 O24 O 0 1 N N N -29.647 -19.133 -2.869 -4.033 1.342 -0.307 O24 E43 36 E43 O25 O25 O 0 1 N N N -26.385 -17.468 3.051 2.879 1.441 -2.652 O25 E43 37 E43 O26 O26 O 0 1 N N N -27.656 -20.958 -2.597 -2.214 1.675 1.361 O26 E43 38 E43 O27 O27 O 0 1 N N N -28.965 -17.274 0.327 -1.086 1.580 -2.984 O27 E43 39 E43 O28 O28 O 0 1 N N N -27.876 -17.533 -4.398 -4.025 -1.362 -0.337 O28 E43 40 E43 O29 O29 O 0 1 N N N -25.197 -19.673 2.228 3.354 1.516 0.060 O29 E43 41 E43 O30 O30 O 0 1 N N N -28.063 -22.228 -0.306 -0.748 3.638 2.038 O30 E43 42 E43 O31 O31 O 0 1 N N N -24.757 -15.658 1.949 2.888 -1.353 -2.690 O31 E43 43 E43 O32 O32 O 0 1 N N N -28.018 -19.138 1.894 1.007 3.171 -1.525 O32 E43 44 E43 O33 O33 O 0 1 N N N -26.026 -19.440 -3.944 -2.204 -1.722 1.323 O33 E43 45 E43 O34 O34 O 0 1 N N N -25.051 -21.280 -2.348 0.276 -0.034 2.955 O34 E43 46 E43 O35 O35 O 0 1 N N N -23.434 -17.994 0.909 3.351 -1.499 0.020 O35 E43 47 E43 O36 O36 O 0 1 N N N -26.743 -21.817 1.878 1.827 3.614 1.037 O36 E43 48 E43 O37 O37 O 2 1 N N N -27.424 -18.272 -1.835 -1.527 0.001 -0.375 O37 E43 49 E43 O38 O38 O 1 1 N N N -24.743 -18.610 -1.555 0.319 -1.316 0.746 O38 E43 50 E43 O39 O39 O 2 1 N N N -26.314 -17.589 0.555 0.975 0.020 -1.169 O39 E43 51 E43 O40 O40 O 1 1 N N N -26.404 -20.246 -0.182 0.312 1.303 0.775 O40 E43 52 E43 H39 H39 H 0 1 N N N -26.316 -18.204 -0.169 0.630 0.007 -0.309 H39 E43 53 E43 H37 H37 H 0 1 N N N -26.722 -18.499 -1.236 -0.685 0.001 0.015 H37 E43 54 # 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 E43 W1 O1 DOUB N N 1 E43 W1 O36 SING N N 2 E43 W1 O29 SING N N 3 E43 O17 W1 SING N N 4 E43 O40 W1 SING N N 5 E43 O21 W1 SING N N 6 E43 O2 W2 DOUB N N 7 E43 O26 W2 SING N N 8 E43 O34 W2 SING N N 9 E43 W2 O30 SING N N 10 E43 W2 O17 SING N N 11 E43 W2 O40 SING N N 12 E43 W3 O3 DOUB N N 13 E43 O16 W3 SING N N 14 E43 O30 W3 SING N N 15 E43 W3 O36 SING N N 16 E43 W3 O32 SING N N 17 E43 W3 O40 SING N N 18 E43 O4 W4 DOUB N N 19 E43 O28 W4 SING N N 20 E43 O18 W4 SING N N 21 E43 W4 O23 SING N N 22 E43 W4 O37 SING N N 23 E43 W4 O20 SING N N 24 E43 O5 W5 DOUB N N 25 E43 O28 W5 SING N N 26 E43 O33 W5 SING N N 27 E43 W5 O24 SING N N 28 E43 W5 O26 SING N N 29 E43 W5 O37 SING N N 30 E43 W6 O6 DOUB N N 31 E43 O24 W6 SING N N 32 E43 O23 W6 SING N N 33 E43 W6 O16 SING N N 34 E43 W6 O27 SING N N 35 E43 W6 O37 SING N N 36 E43 O7 W7 DOUB N N 37 E43 O13 W7 SING N N 38 E43 O18 W7 SING N N 39 E43 W7 O38 SING N N 40 E43 W7 O15 SING N N 41 E43 W7 O19 SING N N 42 E43 W8 O8 DOUB N N 43 E43 O22 W8 SING N N 44 E43 O15 W8 SING N N 45 E43 W8 O21 SING N N 46 E43 W8 O35 SING N N 47 E43 W8 O38 SING N N 48 E43 O9 W9 DOUB N N 49 E43 O33 W9 SING N N 50 E43 O13 W9 SING N N 51 E43 W9 O34 SING N N 52 E43 W9 O38 SING N N 53 E43 W9 O22 SING N N 54 E43 W10 O10 DOUB N N 55 E43 O39 W10 SING N N 56 E43 O35 W10 SING N N 57 E43 O31 W10 SING N N 58 E43 O29 W10 SING N N 59 E43 W10 O25 SING N N 60 E43 O11 W11 DOUB N N 61 E43 O20 W11 SING N N 62 E43 O19 W11 SING N N 63 E43 W11 O14 SING N N 64 E43 W11 O31 SING N N 65 E43 W11 O39 SING N N 66 E43 W12 O12 DOUB N N 67 E43 O27 W12 SING N N 68 E43 O39 W12 SING N N 69 E43 O14 W12 SING N N 70 E43 O32 W12 SING N N 71 E43 W12 O25 SING N N 72 E43 O39 H39 SING N N 73 E43 O37 H37 SING 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 E43 InChI InChI 1.03 InChI=1S/2HO.38O.12W/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;; E43 InChIKey InChI 1.03 IAKIASXFNLIQLH-UHFFFAOYSA-N E43 SMILES_CANONICAL CACTVS 3.385 "O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12" E43 SMILES CACTVS 3.385 "O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12" E43 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "O=[W]1234O[W]567(=O)[OH+2]1[W]8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)[O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(=O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5)O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W](=O)(O9)(O4)(O5)O3" E43 SMILES "OpenEye OEToolkits" 1.9.2 "O=[W]1234O[W]567(=O)[OH+2]1[W]8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)[O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(=O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5)O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W](=O)(O9)(O4)(O5)O3" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E43 "Create component" 2013-07-05 EBI E43 "Initial release" 2014-02-12 RCSB E43 "Modify descriptor" 2014-09-05 RCSB #