data_CWO # _chem_comp.id CWO _chem_comp.name " Co(II)-substituted Wells-Dawson" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Co H2 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 4224.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWO _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 6HY4 _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 CWO O1 O1 O 0 1 N N N 21.045 22.764 18.338 ? ? ? O1 CWO 1 CWO O10 O2 O 0 1 N N N 22.760 20.828 18.349 ? ? ? O10 CWO 2 CWO O11 O3 O 0 1 N N N 20.903 20.909 20.025 ? ? ? O11 CWO 3 CWO O12 O4 O 0 1 N N N 23.323 23.015 22.495 ? ? ? O12 CWO 4 CWO O13 O5 O 0 1 N N N 26.691 22.186 18.781 ? ? ? O13 CWO 5 CWO O14 O6 O 0 1 N N N 26.003 25.515 20.481 ? ? ? O14 CWO 6 CWO O15 O7 O 0 1 N N N 18.971 23.140 20.310 ? ? ? O15 CWO 7 CWO O16 O8 O 0 1 N N N 23.459 25.213 20.937 ? ? ? O16 CWO 8 CWO O17 O9 O 0 1 N N N 25.608 27.088 14.634 ? ? ? O17 CWO 9 CWO O18 O10 O 0 1 N N N 21.765 25.232 22.962 ? ? ? O18 CWO 10 CWO O19 O11 O 0 1 N N N 18.290 25.609 19.445 ? ? ? O19 CWO 11 CWO O2 O12 O 0 1 N N N 20.893 24.854 20.336 ? ? ? O2 CWO 12 CWO O20 O13 O 0 1 N N N 22.804 18.725 20.163 ? ? ? O20 CWO 13 CWO O21 O14 O 0 1 N N N 21.479 26.070 15.374 ? ? ? O21 CWO 14 CWO O22 O15 O 0 1 N N N 25.532 29.177 16.547 ? ? ? O22 CWO 15 CWO O23 O16 O 0 1 N N N 24.837 20.461 20.296 ? ? ? O23 CWO 16 CWO O24 O17 O 0 1 N N N 25.306 17.878 19.426 ? ? ? O24 CWO 17 CWO O25 O18 O 0 1 N N N 18.411 20.470 20.422 ? ? ? O25 CWO 18 CWO O26 O19 O 0 1 N N N 20.699 22.893 22.122 ? ? ? O26 CWO 19 CWO O27 O20 O 0 1 N N N 21.732 17.965 22.692 ? ? ? O27 CWO 20 CWO O28 O21 O 0 1 N N N 24.729 24.398 18.553 ? ? ? O28 CWO 21 CWO O29 O22 O 0 1 N N N 25.466 25.141 16.310 ? ? ? O29 CWO 22 CWO O2L O23 O 0 1 N N N 20.936 20.937 16.075 ? ? ? O2L CWO 23 CWO O3 O24 O 0 1 N N N 27.980 23.578 20.909 ? ? ? O3 CWO 24 CWO O30 O25 O 0 1 N N N 25.374 27.145 18.408 ? ? ? O30 CWO 25 CWO O31 O26 O 0 1 N N N 22.990 24.544 16.649 ? ? ? O31 CWO 26 CWO O32 O27 O 0 1 N N N 21.256 28.127 17.348 ? ? ? O32 CWO 27 CWO O33 O28 O 0 1 N N N 24.449 27.703 20.924 ? ? ? O33 CWO 28 CWO O34 O29 O 0 1 N N N 22.870 26.585 18.815 ? ? ? O34 CWO 29 CWO O35 O30 O 0 1 N N N 18.048 21.981 22.741 ? ? ? O35 CWO 30 CWO O36 O31 O 0 1 N N N 27.388 26.922 16.673 ? ? ? O36 CWO 31 CWO O3L O32 O 0 1 N N N 28.225 20.491 17.127 ? ? ? O3L CWO 32 CWO O4 O33 O 0 1 N N N 23.655 27.117 16.394 ? ? ? O4 CWO 33 CWO O4L O34 O 0 1 N N N 23.620 25.244 14.140 ? ? ? O4L CWO 34 CWO O5 O35 O 0 1 N N N 20.520 25.481 17.902 ? ? ? O5 CWO 35 CWO O5L O36 O 0 1 N N N 20.537 23.496 15.563 ? ? ? O5L CWO 36 CWO O6 O37 O 0 1 N N N 18.710 23.541 17.623 ? ? ? O6 CWO 37 CWO O7 O38 O 0 1 N N N 25.408 20.073 17.853 ? ? ? O7 CWO 38 CWO O7L O39 O 0 1 N N N 25.349 22.928 20.994 ? ? ? O7L CWO 39 CWO O8 O40 O 0 1 N N N 27.585 24.687 18.452 ? ? ? O8 CWO 40 CWO O8L O41 O 0 1 N N N 27.538 22.917 16.387 ? ? ? O8L CWO 41 CWO O9 O42 O 0 1 N N N 20.181 18.408 20.470 ? ? ? O9 CWO 42 CWO O9L O43 O 0 1 N N N 20.141 20.216 22.394 ? ? ? O9L CWO 43 CWO P1 P1 P 0 1 N N N 21.885 21.779 19.164 ? ? ? P1 CWO 44 CWO P2 P2 P 0 1 N N N 24.444 24.151 17.089 ? ? ? P2 CWO 45 CWO W1 W1 W 0 1 N N N 22.014 26.620 17.135 ? ? ? W1 CWO 46 CWO W1L W2 W 0 1 N N N 21.984 24.429 14.500 ? ? ? W1L CWO 47 CWO W2 W3 W 0 1 N N N 24.329 19.240 19.056 ? ? ? W2 CWO 48 CWO W2L W4 W 0 1 N N N 24.347 21.610 21.627 ? ? ? W2L CWO 49 CWO W3 W5 W 0 1 N N N 19.549 24.479 19.099 ? ? ? W3 CWO 50 CWO W3L W6 W 0 1 N N N 19.605 22.225 16.535 ? ? ? W3L CWO 51 CWO W4 W7 W 0 1 N N N 24.471 26.359 19.851 ? ? ? W4 CWO 52 CWO W4L W8 W 0 1 N N N 24.455 21.716 14.543 ? ? ? W4L CWO 53 CWO W5 W9 W 0 1 N N N 26.712 23.823 19.780 ? ? ? W5 CWO 54 CWO W5L W10 W 0 1 N N N 26.754 21.411 17.059 ? ? ? W5L CWO 55 CWO W6 W11 W 0 1 N N N 22.056 24.199 21.635 ? ? ? W6 CWO 56 CWO W6L W12 W 0 1 N N N 22.049 19.471 16.560 ? ? ? W6L CWO 57 CWO W7 W13 W 0 1 N N N 21.593 19.206 21.539 ? ? ? W7 CWO 58 CWO W8 W14 W 0 1 N N N 19.291 21.752 21.602 ? ? ? W8 CWO 59 CWO W8L W15 W 0 1 N N N 19.351 19.396 19.080 ? ? ? W8L CWO 60 CWO W9 W16 W 0 1 N N N 25.621 27.478 16.532 ? ? ? W9 CWO 61 CWO W9L W17 W 0 1 N N N 25.626 25.243 14.015 ? ? ? W9L CWO 62 CWO CO1 CO1 CO 0 0 N N R 27.874 24.898 16.483 ? ? ? CO1 CWO 63 CWO OAL O44 O 0 1 N N N 22.759 22.495 20.155 ? ? ? OAL CWO 64 CWO OBL O45 O 0 1 N N N 23.445 18.521 17.501 ? ? ? OBL CWO 65 CWO OCL O46 O 0 1 N N N 26.020 20.943 15.307 ? ? ? OCL CWO 66 CWO ODL O47 O 0 1 N N N 19.092 20.847 17.798 ? ? ? ODL CWO 67 CWO OEL O48 O 0 1 N N N 23.399 20.382 15.525 ? ? ? OEL CWO 68 CWO OFL O49 O 0 1 N N N 21.607 18.351 15.358 ? ? ? OFL CWO 69 CWO OGL O50 O 0 1 N N N 18.396 21.953 15.332 ? ? ? OGL CWO 70 CWO OHL O51 O 0 1 N N N 22.897 20.418 22.100 ? ? ? OHL CWO 71 CWO OIL O52 O 0 1 N N N 25.675 25.396 12.335 ? ? ? OIL CWO 72 CWO OJL O53 O 0 1 N N N 25.324 21.141 22.945 ? ? ? OJL CWO 73 CWO OKL O54 O 0 1 N N N 20.763 18.932 17.894 ? ? ? OKL CWO 74 CWO OLL O55 O 0 1 N N N 24.764 22.717 16.673 ? ? ? OLL CWO 75 CWO OML O56 O 0 1 N N N 25.363 23.311 14.111 ? ? ? OML CWO 76 CWO ONL O57 O 0 1 N N N 21.225 24.560 13.019 ? ? ? ONL CWO 77 CWO OOL O58 O 0 1 N N N 24.513 21.056 12.991 ? ? ? OOL CWO 78 CWO OPL O59 O 0 1 N N N 22.825 22.725 14.398 ? ? ? OPL CWO 79 CWO OQL O60 O 0 1 N N N 18.160 18.225 18.651 ? ? ? OQL CWO 80 CWO ORL O61 O 0 1 N N N 27.387 24.976 14.481 ? ? ? ORL CWO 81 CWO H1 H1 H 0 1 N N N ? ? ? ? ? ? H1 CWO 82 CWO H2 H2 H 0 1 N N N ? ? ? ? ? ? H2 CWO 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 CWO O1 P1 SING N N 1 CWO O1 W3 SING N N 2 CWO O1 W3L SING N N 3 CWO O10 P1 SING N N 4 CWO O10 W2 SING N N 5 CWO O10 W6L SING N N 6 CWO O11 P1 SING N N 7 CWO O11 W7 SING N N 8 CWO O11 W8 SING N N 9 CWO O11 W8L SING N N 10 CWO O12 W2L SING N N 11 CWO O12 W6 SING N N 12 CWO O13 W5 SING N N 13 CWO O13 W5L SING N N 14 CWO O14 W4 SING N N 15 CWO O14 W5 SING N N 16 CWO O15 W3 SING N N 17 CWO O15 W8 SING N N 18 CWO O16 W4 SING N N 19 CWO O16 W6 SING N N 20 CWO O17 W9 SING N N 21 CWO O17 W9L SING N N 22 CWO O18 W6 SING N N 23 CWO O19 W3 SING N N 24 CWO O2 W3 SING N N 25 CWO O2 W6 SING N N 26 CWO O20 W2 SING N N 27 CWO O20 W7 SING N N 28 CWO O21 W1 SING N N 29 CWO O21 W1L SING N N 30 CWO O22 W9 SING N N 31 CWO O23 W2 SING N N 32 CWO O23 W2L SING N N 33 CWO O24 W2 SING N N 34 CWO O25 W8 SING N N 35 CWO O25 W8L SING N N 36 CWO O26 W6 SING N N 37 CWO O26 W8 SING N N 38 CWO O27 W7 SING N N 39 CWO O28 P2 SING N N 40 CWO O28 W4 SING N N 41 CWO O28 W5 SING N N 42 CWO O29 P2 SING N N 43 CWO O29 W9 SING N N 44 CWO O29 W9L SING N N 45 CWO O2L W3L SING N N 46 CWO O2L W6L SING N N 47 CWO O3 W5 SING N N 48 CWO O30 W4 SING N N 49 CWO O30 W9 SING N N 50 CWO O31 P2 SING N N 51 CWO O31 W1 SING N N 52 CWO O31 W1L SING N N 53 CWO O32 W1 SING N N 54 CWO O33 W4 SING N N 55 CWO O34 W1 SING N N 56 CWO O34 W4 SING N N 57 CWO O35 W8 SING N N 58 CWO O36 W9 SING N N 59 CWO O36 CO1 SING N N 60 CWO O3L W5L SING N N 61 CWO O4 W1 SING N N 62 CWO O4 W9 SING N N 63 CWO O4L W1L SING N N 64 CWO O4L W9L SING N N 65 CWO O5 W1 SING N N 66 CWO O5 W3 SING N N 67 CWO O5L W1L SING N N 68 CWO O5L W3L SING N N 69 CWO O6 W3 SING N N 70 CWO O6 W3L SING N N 71 CWO O7 W2 SING N N 72 CWO O7 W5L SING N N 73 CWO O7L W2L SING N N 74 CWO O7L W5 SING N N 75 CWO O8 W5 SING N N 76 CWO O8 CO1 SING N N 77 CWO O8L W5L SING N N 78 CWO O8L CO1 SING N N 79 CWO O9 W7 SING N N 80 CWO O9 W8L SING N N 81 CWO O9L W7 SING N N 82 CWO O9L W8 SING N N 83 CWO P1 OAL SING N N 84 CWO P2 OLL SING N N 85 CWO W1L ONL SING N N 86 CWO W1L OPL SING N N 87 CWO W2 OBL SING N N 88 CWO W2L OAL SING N N 89 CWO W2L OHL SING N N 90 CWO W2L OJL SING N N 91 CWO W3L ODL SING N N 92 CWO W3L OGL SING N N 93 CWO W4L OCL SING N N 94 CWO W4L OEL SING N N 95 CWO W4L OLL SING N N 96 CWO W4L OML SING N N 97 CWO W4L OOL SING N N 98 CWO W4L OPL SING N N 99 CWO W5L OCL SING N N 100 CWO W5L OLL SING N N 101 CWO W6 OAL SING N N 102 CWO W6L OBL SING N N 103 CWO W6L OEL SING N N 104 CWO W6L OFL SING N N 105 CWO W6L OKL SING N N 106 CWO W7 OHL SING N N 107 CWO W8L ODL SING N N 108 CWO W8L OKL SING N N 109 CWO W8L OQL SING N N 110 CWO W9L OIL SING N N 111 CWO W9L OML SING N N 112 CWO W9L ORL SING N N 113 CWO CO1 ORL SING N N 114 CWO P1 H1 SING N N 115 CWO 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 CWO InChI InChI 1.03 "InChI=1S/Co.2HO4P.17H2O.36O.17W/c;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;2*5H;17*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;17*+1/p-17" CWO InChIKey InChI 1.03 MRXRADKQNKKZNK-UHFFFAOYSA-A CWO 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[Co@@]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" CWO 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[Co]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" CWO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[O][W]1234O[Co]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]" CWO SMILES "OpenEye OEToolkits" 2.0.6 "[O][W]1234O[Co]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 CWO "Create component" 2018-10-19 EBI CWO "Initial release" 2019-10-30 RCSB ##