data_GXZ # _chem_comp.id GXZ _chem_comp.name "Ni(II)-substituted Wells-Dawson" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H2 Ni O61 P2 W17" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-19 _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 4223.900 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GXZ _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 6HY6 _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 GXZ O4 O1 O 0 1 N N N 23.776 27.346 16.530 ? ? ? O4 GXZ 1 GXZ O3 O2 O 0 1 N N N 28.150 23.726 20.973 ? ? ? O3 GXZ 2 GXZ O1 O3 O 0 1 N N N 21.197 22.878 18.319 ? ? ? O1 GXZ 3 GXZ O2 O4 O 0 1 N N N 21.041 24.866 20.385 ? ? ? O2 GXZ 4 GXZ O5 O5 O 0 1 N N N 20.680 25.641 17.916 ? ? ? O5 GXZ 5 GXZ O6 O6 O 0 1 N N N 18.828 23.728 17.558 ? ? ? O6 GXZ 6 GXZ O10 O7 O 0 1 N N N 22.869 20.937 18.308 ? ? ? O10 GXZ 7 GXZ O11 O8 O 0 1 N N N 21.024 20.979 19.968 ? ? ? O11 GXZ 8 GXZ O12 O9 O 0 1 N N N 23.480 23.133 22.680 ? ? ? O12 GXZ 9 GXZ O13 O10 O 0 1 N N N 26.800 22.333 18.856 ? ? ? O13 GXZ 10 GXZ O14 O11 O 0 1 N N N 26.085 25.611 20.616 ? ? ? O14 GXZ 11 GXZ O15 O12 O 0 1 N N N 19.121 23.163 20.154 ? ? ? O15 GXZ 12 GXZ O16 O13 O 0 1 N N N 23.566 25.317 21.087 ? ? ? O16 GXZ 13 GXZ O17 O14 O 0 1 N N N 25.731 27.187 14.684 ? ? ? O17 GXZ 14 GXZ O18 O15 O 0 1 N N N 21.783 25.275 23.101 ? ? ? O18 GXZ 15 GXZ O19 O16 O 0 1 N N N 18.523 25.714 19.590 ? ? ? O19 GXZ 16 GXZ O20 O17 O 0 1 N N N 22.962 18.804 20.212 ? ? ? O20 GXZ 17 GXZ O21 O18 O 0 1 N N N 21.646 26.211 15.441 ? ? ? O21 GXZ 18 GXZ O22 O19 O 0 1 N N N 25.793 29.270 16.627 ? ? ? O22 GXZ 19 GXZ O23 O20 O 0 1 N N N 24.841 20.523 20.366 ? ? ? O23 GXZ 20 GXZ O24 O21 O 0 1 N N N 25.387 17.886 19.272 ? ? ? O24 GXZ 21 GXZ O25 O22 O 0 1 N N N 18.478 20.489 20.369 ? ? ? O25 GXZ 22 GXZ O26 O23 O 0 1 N N N 20.803 22.922 22.149 ? ? ? O26 GXZ 23 GXZ O27 O24 O 0 1 N N N 21.773 17.979 22.585 ? ? ? O27 GXZ 24 GXZ O28 O25 O 0 1 N N N 24.846 24.510 18.646 ? ? ? O28 GXZ 25 GXZ O29 O26 O 0 1 N N N 25.579 25.237 16.353 ? ? ? O29 GXZ 26 GXZ O2L O27 O 0 1 N N N 21.107 21.105 16.054 ? ? ? O2L GXZ 27 GXZ O30 O28 O 0 1 N N N 25.536 27.215 18.500 ? ? ? O30 GXZ 28 GXZ O31 O29 O 0 1 N N N 23.138 24.687 16.785 ? ? ? O31 GXZ 29 GXZ O32 O30 O 0 1 N N N 21.356 28.270 17.383 ? ? ? O32 GXZ 30 GXZ O33 O31 O 0 1 N N N 24.664 27.863 20.939 ? ? ? O33 GXZ 31 GXZ O34 O32 O 0 1 N N N 22.967 26.740 18.911 ? ? ? O34 GXZ 32 GXZ O35 O33 O 0 1 N N N 18.059 22.113 22.540 ? ? ? O35 GXZ 33 GXZ O36 O34 O 0 1 N N N 27.521 27.001 16.689 ? ? ? O36 GXZ 34 GXZ O3L O35 O 0 1 N N N 28.210 20.440 17.276 ? ? ? O3L GXZ 35 GXZ O4L O36 O 0 1 N N N 23.794 25.306 14.160 ? ? ? O4L GXZ 36 GXZ O5L O37 O 0 1 N N N 20.675 23.643 15.621 ? ? ? O5L GXZ 37 GXZ O7 O38 O 0 1 N N N 25.492 20.193 17.844 ? ? ? O7 GXZ 38 GXZ O7L O39 O 0 1 N N N 25.505 22.975 21.124 ? ? ? O7L GXZ 39 GXZ O8 O40 O 0 1 N N N 27.700 24.800 18.508 ? ? ? O8 GXZ 40 GXZ O8L O41 O 0 1 N N N 27.700 22.985 16.423 ? ? ? O8L GXZ 41 GXZ O9 O42 O 0 1 N N N 20.356 18.452 20.282 ? ? ? O9 GXZ 42 GXZ O9L O43 O 0 1 N N N 20.181 20.284 22.343 ? ? ? O9L GXZ 43 GXZ P1 P1 P 0 1 N N N 22.020 21.892 19.163 ? ? ? P1 GXZ 44 GXZ P2 P2 P 0 1 N N N 24.574 24.259 17.173 ? ? ? P2 GXZ 45 GXZ W1 W1 W 0 1 N N N 22.139 26.778 17.201 ? ? ? W1 GXZ 46 GXZ W1L W2 W 0 1 N N N 22.162 24.544 14.651 ? ? ? W1L GXZ 47 GXZ W2 W3 W 0 1 N N N 24.403 19.299 18.993 ? ? ? W2 GXZ 48 GXZ W2L W4 W 0 1 N N N 24.421 21.687 21.792 ? ? ? W2L GXZ 49 GXZ W3 W5 W 0 1 N N N 19.719 24.600 19.039 ? ? ? W3 GXZ 50 GXZ W3L W6 W 0 1 N N N 19.723 22.371 16.515 ? ? ? W3L GXZ 51 GXZ W4 W7 W 0 1 N N N 24.569 26.471 19.941 ? ? ? W4 GXZ 52 GXZ W4L W8 W 0 1 N N N 24.630 21.805 14.669 ? ? ? W4L GXZ 53 GXZ W5 W9 W 0 1 N N N 26.828 23.945 19.884 ? ? ? W5 GXZ 54 GXZ W5L W10 W 0 1 N N N 26.869 21.528 17.124 ? ? ? W5L GXZ 55 GXZ W6 W11 W 0 1 N N N 22.181 24.255 21.797 ? ? ? W6 GXZ 56 GXZ W6L W12 W 0 1 N N N 22.213 19.582 16.474 ? ? ? W6L GXZ 57 GXZ W7 W13 W 0 1 N N N 21.652 19.278 21.510 ? ? ? W7 GXZ 58 GXZ W8 W14 W 0 1 N N N 19.392 21.806 21.500 ? ? ? W8 GXZ 59 GXZ W8L W15 W 0 1 N N N 19.444 19.514 18.985 ? ? ? W8L GXZ 60 GXZ W9 W16 W 0 1 N N N 25.757 27.564 16.606 ? ? ? W9 GXZ 61 GXZ W9L W17 W 0 1 N N N 25.788 25.351 14.025 ? ? ? W9L GXZ 62 GXZ NI1 NI1 NI 0 0 N N R 27.980 24.978 16.509 ? ? ? NI1 GXZ 63 GXZ OAL O44 O 0 1 N N N 22.880 22.579 20.248 ? ? ? OAL GXZ 64 GXZ OBL O45 O 0 1 N N N 23.462 18.530 17.482 ? ? ? OBL GXZ 65 GXZ OCL O46 O 0 1 N N N 26.190 21.004 15.372 ? ? ? OCL GXZ 66 GXZ OEL O47 O 0 1 N N N 19.145 21.017 17.781 ? ? ? OEL GXZ 67 GXZ OFL O48 O 0 1 N N N 23.610 20.474 15.561 ? ? ? OFL GXZ 68 GXZ OGL O49 O 0 1 N N N 21.806 18.449 15.269 ? ? ? OGL GXZ 69 GXZ OHL O50 O 0 1 N N N 18.546 21.956 15.320 ? ? ? OHL GXZ 70 GXZ OIL O51 O 0 1 N N N 22.918 20.527 22.195 ? ? ? OIL GXZ 71 GXZ OJL O52 O 0 1 N N N 25.888 25.564 12.338 ? ? ? OJL GXZ 72 GXZ OKL O53 O 0 1 N N N 25.432 21.140 23.070 ? ? ? OKL GXZ 73 GXZ OLL O54 O 0 1 N N N 20.852 19.063 17.770 ? ? ? OLL GXZ 74 GXZ OML O55 O 0 1 N N N 24.882 22.832 16.770 ? ? ? OML GXZ 75 GXZ ONL O56 O 0 1 N N N 25.539 23.409 14.151 ? ? ? ONL GXZ 76 GXZ OOL O57 O 0 1 N N N 21.403 24.631 13.141 ? ? ? OOL GXZ 77 GXZ OPL O58 O 0 1 N N N 24.729 21.108 13.122 ? ? ? OPL GXZ 78 GXZ OQL O59 O 0 1 N N N 23.011 22.843 14.575 ? ? ? OQL GXZ 79 GXZ ORL O60 O 0 1 N N N 18.238 18.349 18.566 ? ? ? ORL GXZ 80 GXZ OSL O61 O 0 1 N N N 27.545 25.106 14.503 ? ? ? OSL GXZ 81 GXZ H1 H1 H 0 1 N N N ? ? ? ? ? ? H1 GXZ 82 GXZ H2 H2 H 0 1 N N N ? ? ? ? ? ? H2 GXZ 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 GXZ O4 W1 SING N N 1 GXZ O4 W9 SING N N 2 GXZ O3 W5 SING N N 3 GXZ O1 P1 SING N N 4 GXZ O1 W3 SING N N 5 GXZ O1 W3L SING N N 6 GXZ O2 W3 SING N N 7 GXZ O2 W6 SING N N 8 GXZ O5 W1 SING N N 9 GXZ O5 W3 SING N N 10 GXZ O6 W3 SING N N 11 GXZ O6 W3L SING N N 12 GXZ O10 P1 SING N N 13 GXZ O10 W2 SING N N 14 GXZ O10 W6L SING N N 15 GXZ O11 P1 SING N N 16 GXZ O11 W7 SING N N 17 GXZ O11 W8 SING N N 18 GXZ O11 W8L SING N N 19 GXZ O12 W2L SING N N 20 GXZ O12 W6 SING N N 21 GXZ O13 W5 SING N N 22 GXZ O13 W5L SING N N 23 GXZ O14 W4 SING N N 24 GXZ O14 W5 SING N N 25 GXZ O15 W3 SING N N 26 GXZ O15 W8 SING N N 27 GXZ O16 W4 SING N N 28 GXZ O16 W6 SING N N 29 GXZ O17 W9 SING N N 30 GXZ O17 W9L SING N N 31 GXZ O18 W6 SING N N 32 GXZ O19 W3 SING N N 33 GXZ O20 W2 SING N N 34 GXZ O20 W7 SING N N 35 GXZ O21 W1 SING N N 36 GXZ O21 W1L SING N N 37 GXZ O22 W9 SING N N 38 GXZ O23 W2 SING N N 39 GXZ O23 W2L SING N N 40 GXZ O24 W2 SING N N 41 GXZ O25 W8 SING N N 42 GXZ O25 W8L SING N N 43 GXZ O26 W6 SING N N 44 GXZ O26 W8 SING N N 45 GXZ O27 W7 SING N N 46 GXZ O28 P2 SING N N 47 GXZ O28 W4 SING N N 48 GXZ O28 W5 SING N N 49 GXZ O29 P2 SING N N 50 GXZ O29 W9 SING N N 51 GXZ O29 W9L SING N N 52 GXZ O2L W3L SING N N 53 GXZ O2L W6L SING N N 54 GXZ O30 W4 SING N N 55 GXZ O30 W9 SING N N 56 GXZ O31 P2 SING N N 57 GXZ O31 W1 SING N N 58 GXZ O31 W1L SING N N 59 GXZ O32 W1 SING N N 60 GXZ O33 W4 SING N N 61 GXZ O34 W1 SING N N 62 GXZ O34 W4 SING N N 63 GXZ O35 W8 SING N N 64 GXZ O36 W9 SING N N 65 GXZ O36 NI1 SING N N 66 GXZ O3L W5L SING N N 67 GXZ O4L W1L SING N N 68 GXZ O4L W9L SING N N 69 GXZ O5L W1L SING N N 70 GXZ O5L W3L SING N N 71 GXZ O7 W2 SING N N 72 GXZ O7 W5L SING N N 73 GXZ O7L W2L SING N N 74 GXZ O7L W5 SING N N 75 GXZ O8 W5 SING N N 76 GXZ O8 NI1 SING N N 77 GXZ O8L W5L SING N N 78 GXZ O8L NI1 SING N N 79 GXZ O9 W7 SING N N 80 GXZ O9 W8L SING N N 81 GXZ O9L W7 SING N N 82 GXZ O9L W8 SING N N 83 GXZ P1 OAL SING N N 84 GXZ P2 OML SING N N 85 GXZ W1L OOL SING N N 86 GXZ W1L OQL SING N N 87 GXZ W2 OBL SING N N 88 GXZ W2L OAL SING N N 89 GXZ W2L OIL SING N N 90 GXZ W2L OKL SING N N 91 GXZ W3L OEL SING N N 92 GXZ W3L OHL SING N N 93 GXZ W4L OCL SING N N 94 GXZ W4L OFL SING N N 95 GXZ W4L OML SING N N 96 GXZ W4L ONL SING N N 97 GXZ W4L OPL SING N N 98 GXZ W4L OQL SING N N 99 GXZ W5L OCL SING N N 100 GXZ W5L OML SING N N 101 GXZ W6 OAL SING N N 102 GXZ W6L OBL SING N N 103 GXZ W6L OFL SING N N 104 GXZ W6L OGL SING N N 105 GXZ W6L OLL SING N N 106 GXZ W7 OIL SING N N 107 GXZ W8L OEL SING N N 108 GXZ W8L OLL SING N N 109 GXZ W8L ORL SING N N 110 GXZ W9L OJL SING N N 111 GXZ W9L ONL SING N N 112 GXZ W9L OSL SING N N 113 GXZ NI1 OSL SING N N 114 GXZ P1 H1 SING N N 115 GXZ 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 GXZ InChI InChI 1.03 "InChI=1S/Ni.2HO4P.17H2O.36O.17W/c;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;2*5H;17*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;17*+1/p-17" GXZ InChIKey InChI 1.03 HLPLUIGJBNKVKD-UHFFFAOYSA-A GXZ SMILES_CANONICAL CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Ni@@]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6" GXZ SMILES CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Ni]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6" GXZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[O][W]1234O[Ni]56O[W]78(O1)(O2P91O2[W]%10%11(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W]57(O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O[W]234(O[W]58(O%11)(O2P29O%10[W]%11(O%12)(O5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1)(O3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1)(O[W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O]" GXZ SMILES "OpenEye OEToolkits" 2.0.6 "[O][W]1234O[Ni]56O[W]78(O1)(O2P91O2[W]%10%11(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W]57(O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O[W]234(O[W]58(O%11)(O2P29O%10[W]%11(O%12)(O5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1)(O3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1)(O[W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[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 GXZ "Create component" 2018-10-19 EBI GXZ "Initial release" 2019-10-30 RCSB ##