data_IWO
# 
_chem_comp.id                                    IWO 
_chem_comp.name                                  "W8-O26 cluster" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "O26 W8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-14 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        1886.704 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IWO 
_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        7Z5J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IWO O1  O1  O 0 1 N N N 103.888 119.788 140.198 103.888 119.788 140.198 O1  IWO 1  
IWO W1  W1  W 0 1 N N N 104.534 120.924 141.449 104.534 120.924 141.449 W1  IWO 2  
IWO O2  O2  O 0 1 N N N 103.090 121.925 142.012 103.090 121.925 142.012 O2  IWO 3  
IWO W2  W2  W 0 1 N N N 106.340 123.597 140.964 106.340 123.597 140.964 W2  IWO 4  
IWO O3  O3  O 0 1 N N N 104.576 119.784 143.022 104.576 119.784 143.022 O3  IWO 5  
IWO W3  W3  W 0 1 N N N 106.005 118.562 142.693 106.005 118.562 142.693 W3  IWO 6  
IWO O4  O4  O 0 1 N N N 106.341 119.836 141.311 106.341 119.836 141.311 O4  IWO 7  
IWO W4  W4  W 0 1 N N N 107.799 121.075 142.090 107.799 121.075 142.090 W4  IWO 8  
IWO O5  O5  O 0 1 N N N 105.977 122.138 142.467 105.977 122.138 142.467 O5  IWO 9  
IWO O6  O6  O 0 1 N N N 104.894 124.634 141.414 104.894 124.634 141.414 O6  IWO 10 
IWO W6  W5  W 0 1 N N N 108.410 120.644 145.065 108.410 120.644 145.065 W6  IWO 11 
IWO O7  O7  O 0 1 N N N 107.678 117.473 142.682 107.678 117.473 142.682 O7  IWO 12 
IWO W7  W6  W 0 1 N N N 109.679 123.573 144.899 109.679 123.573 144.899 W7  IWO 13 
IWO O8  O8  O 0 1 N N N 106.922 124.658 139.630 106.922 124.658 139.630 O8  IWO 14 
IWO W8  W7  W 0 1 N N N 106.529 123.323 144.049 106.529 123.323 144.049 W8  IWO 15 
IWO O9  O9  O 0 1 N N N 105.452 117.332 143.808 105.452 117.332 143.808 O9  IWO 16 
IWO O11 O10 O 0 1 N N N 108.509 122.269 143.692 108.509 122.269 143.692 O11 IWO 17 
IWO O12 O11 O 0 1 N N N 109.222 119.964 142.122 109.222 119.964 142.122 O12 IWO 18 
IWO O14 O12 O 0 1 N N N 109.853 124.856 143.470 109.853 124.856 143.470 O14 IWO 19 
IWO O16 O13 O 0 1 N N N 107.887 124.482 144.856 107.887 124.482 144.856 O16 IWO 20 
IWO O17 O14 O 0 1 N N N 109.031 122.189 146.099 109.031 122.189 146.099 O17 IWO 21 
IWO O18 O15 O 0 1 N N N 107.735 119.681 146.497 107.735 119.681 146.497 O18 IWO 22 
IWO O19 O16 O 0 1 N N N 109.966 119.597 144.879 109.966 119.597 144.879 O19 IWO 23 
IWO O20 O17 O 0 1 N N N 106.517 121.809 145.304 106.517 121.809 145.304 O20 IWO 24 
IWO O21 O18 O 0 1 N N N 111.153 122.744 144.477 111.153 122.744 144.477 O21 IWO 25 
IWO O22 O19 O 0 1 N N N 105.091 124.402 144.315 105.091 124.402 144.315 O22 IWO 26 
IWO O23 O20 O 0 1 N N N 110.213 124.685 146.332 110.213 124.685 146.332 O23 IWO 27 
IWO O24 O21 O 0 1 N N N 104.973 122.374 140.229 104.973 122.374 140.229 O24 IWO 28 
IWO O25 O22 O 0 1 N N N 107.185 124.494 142.437 107.185 124.494 142.437 O25 IWO 29 
IWO O26 O23 O 0 1 N N N 107.350 119.861 143.605 107.350 119.861 143.605 O26 IWO 30 
IWO O27 O24 O 0 1 N N N 105.309 117.463 141.311 105.309 117.463 141.311 O27 IWO 31 
IWO W9  W8  W 0 1 N N N 108.711 123.557 142.250 108.711 123.557 142.250 W9  IWO 32 
IWO O28 O25 O 0 1 N N N 110.379 122.687 142.006 110.379 122.687 142.006 O28 IWO 33 
IWO O29 O26 O 0 1 N N N 108.839 124.779 141.004 108.839 124.779 141.004 O29 IWO 34 
# 
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 
IWO O1  W1  SING N N 1  
IWO W1  O2  SING N N 2  
IWO W1  O3  SING N N 3  
IWO W1  O4  SING N N 4  
IWO W1  O5  SING N N 5  
IWO W1  O24 SING N N 6  
IWO W2  O5  SING N N 7  
IWO W2  O6  SING N N 8  
IWO W2  O8  SING N N 9  
IWO W2  O24 SING N N 10 
IWO W2  O25 SING N N 11 
IWO O3  W3  SING N N 12 
IWO W3  O4  SING N N 13 
IWO W3  O7  SING N N 14 
IWO W3  O9  SING N N 15 
IWO W3  O26 SING N N 16 
IWO W3  O27 SING N N 17 
IWO O4  W4  SING N N 18 
IWO W4  O5  SING N N 19 
IWO W4  O11 SING N N 20 
IWO W4  O12 SING N N 21 
IWO W4  O26 SING N N 22 
IWO O5  W8  SING N N 23 
IWO W6  O11 SING N N 24 
IWO W6  O17 SING N N 25 
IWO W6  O18 SING N N 26 
IWO W6  O19 SING N N 27 
IWO W6  O20 SING N N 28 
IWO W6  O26 SING N N 29 
IWO W7  O11 SING N N 30 
IWO W7  O14 SING N N 31 
IWO W7  O16 SING N N 32 
IWO W7  O17 SING N N 33 
IWO W7  O21 SING N N 34 
IWO W7  O23 SING N N 35 
IWO W8  O11 SING N N 36 
IWO W8  O16 SING N N 37 
IWO W8  O20 SING N N 38 
IWO W8  O22 SING N N 39 
IWO W8  O25 SING N N 40 
IWO O11 W9  SING N N 41 
IWO O14 W9  SING N N 42 
IWO O25 W9  SING N N 43 
IWO W9  O28 SING N N 44 
IWO W9  O29 SING N N 45 
# 
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 
IWO InChI            InChI                1.06  InChI=1S/15H2O.11O.8W/h15*1H2;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;5*+2;+3/p-15                                                
IWO InChIKey         InChI                1.06  WWOBTXKAMYMDNS-UHFFFAOYSA-A                                                                                                                  
IWO SMILES_CANONICAL CACTVS               3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]O[W]23O[W]45O[W][O]24[W]6(O[W]7O[W]18O[W][O]678)(O3)O5"                                                  
IWO SMILES           CACTVS               3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]O[W]23O[W]45O[W][O]24[W]6(O[W]7O[W]18O[W][O]678)(O3)O5"                                                  
IWO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][W]12(O[W]34(O15[W]67(O3[W](O4)(O6[W]89(O713[W]54(O8)(O2[W]1(O[W]3(O9)(O4)([O])[O])([O])[O])[O])([O])[O])([O])([O])[O])[O])([O])[O])[O]" 
IWO SMILES           "OpenEye OEToolkits" 2.0.7 "[O][W]12(O[W]34(O15[W]67(O3[W](O4)(O6[W]89(O713[W]54(O8)(O2[W]1(O[W]3(O9)(O4)([O])[O])([O])[O])[O])([O])[O])([O])([O])[O])[O])([O])[O])[O]" 
# 
_pdbx_chem_comp_identifier.comp_id           IWO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "1,3,5,5,7,7,7,9,9,11,11,13,15,15-tetradecakis($l^{1}-oxidanyl)-2$l^{5},4$l^{4},6$l^{3},8$l^{3},10,12,14,16$l^{3},17,18,19,20-dodecaoxa-1$l^{6},3$l^{5},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{5},15$l^{6}-octatungstatridecacyclo[7.7.1.1^{1,11}.1^{5,7}.1^{5,15}.0^{1,4}.0^{2,9}.0^{2,11}.0^{2,13}.0^{3,6}.0^{3,8}.0^{4,15}.0^{13,16}]icosane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IWO "Create component"  2022-04-14 PDBE 
IWO "Initial release"   2022-07-13 RCSB 
IWO "Modify descriptor" 2022-08-22 RCSB 
# 
