data_XCO
# 
_chem_comp.id                                    XCO 
_chem_comp.name                                  "Co-substituted beta-Keggin" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Co O39 Si W11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-06-03 
_chem_comp.pdbx_modified_date                    2025-11-11 
_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                        2733.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XCO 
_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        6RVG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
XCO O1  O1  O  0 1 N N N N N N 30.573 66.489 38.808 30.573 66.489 38.808 O1  XCO 1  
XCO O10 O2  O  0 1 N N N N N N 38.418 67.631 35.402 38.418 67.631 35.402 O10 XCO 2  
XCO O12 O3  O  0 1 N N N N N N 39.406 62.983 35.724 39.406 62.983 35.724 O12 XCO 3  
XCO O13 O4  O  0 1 N N N N N N 31.530 63.731 38.721 31.530 63.731 38.721 O13 XCO 4  
XCO O14 O5  O  0 1 N N N N N N 33.146 67.326 39.049 33.146 67.326 39.049 O14 XCO 5  
XCO O15 O6  O  0 1 N N N N N N 32.501 65.584 36.881 32.501 65.584 36.881 O15 XCO 6  
XCO O16 O7  O  0 1 N N N N N N 32.127 65.316 40.766 32.127 65.316 40.766 O16 XCO 7  
XCO O17 O8  O  0 1 N N N N N N 32.787 62.784 40.872 32.787 62.784 40.872 O17 XCO 8  
XCO O18 O9  O  0 1 N N N N N N 34.742 65.981 41.668 34.742 65.981 41.668 O18 XCO 9  
XCO O19 O10 O  0 1 N N N N N N 35.361 63.341 41.787 35.361 63.341 41.787 O19 XCO 10 
XCO O2  O11 O  0 1 N N N N N N 32.904 64.267 43.048 32.904 64.267 43.048 O2  XCO 11 
XCO O20 O12 O  0 1 N N N N N N 34.589 61.313 39.280 34.589 61.313 39.280 O20 XCO 12 
XCO O21 O13 O  0 1 N N N N N N 33.249 62.512 36.964 33.249 62.512 36.964 O21 XCO 13 
XCO O22 O14 O  0 1 N N N N N N 35.734 67.717 39.812 35.734 67.717 39.812 O22 XCO 14 
XCO O23 O15 O  0 1 N N N N N N 33.652 67.773 36.718 33.652 67.773 36.718 O23 XCO 15 
XCO O24 O16 O  0 1 N N N N N N 37.062 65.264 42.416 37.062 65.264 42.416 O24 XCO 16 
XCO O25 O17 O  0 1 N N N N N N 37.041 62.257 40.018 37.041 62.257 40.018 O25 XCO 17 
XCO O26 O18 O  0 1 N N N N N N 35.184 61.063 36.987 35.184 61.063 36.987 O26 XCO 18 
XCO O27 O19 O  0 1 N N N N N N 34.619 64.380 35.271 34.619 64.380 35.271 O27 XCO 19 
XCO O28 O20 O  0 1 N N N N N N 36.283 68.382 37.291 36.283 68.382 37.291 O28 XCO 20 
XCO O29 O21 O  0 1 N N N N N N 38.135 66.955 40.357 38.135 66.955 40.357 O29 XCO 21 
XCO O3  O22 O  0 1 N N N N N N 31.861 61.039 38.886 31.861 61.039 38.886 O3  XCO 22 
XCO O30 O23 O  0 1 N N N N N N 38.845 64.131 40.654 38.845 64.131 40.654 O30 XCO 23 
XCO O31 O24 O  0 1 N N N N N N 37.931 61.652 37.603 37.931 61.652 37.603 O31 XCO 24 
XCO O32 O25 O  0 1 N N N N N N 36.605 62.755 35.269 36.605 62.755 35.269 O32 XCO 25 
XCO O33 O26 O  0 1 N N N N N N 35.602 66.673 35.056 35.602 66.673 35.056 O33 XCO 26 
XCO O34 O27 O  0 1 N N N N N N 38.294 66.577 37.883 38.294 66.577 37.883 O34 XCO 27 
XCO O35 O28 O  0 1 N N N N N N 37.765 65.011 35.599 37.765 65.011 35.599 O35 XCO 28 
XCO O36 O29 O  0 1 N N N N N N 38.796 64.167 37.988 38.796 64.167 37.988 O36 XCO 29 
XCO O37 O30 O  0 1 N N N N N N 34.068 64.360 39.330 34.068 64.360 39.330 O37 XCO 30 
XCO O38 O31 O  0 1 N N N N N N 35.207 66.048 37.377 35.207 66.048 37.377 O38 XCO 31 
XCO O39 O32 O  0 1 N N N N N N 36.544 64.945 39.905 36.544 64.945 39.905 O39 XCO 32 
XCO O4  O33 O  0 1 N N N N N N 34.104 69.677 38.823 34.104 69.677 38.823 O4  XCO 33 
XCO O40 O34 O  0 1 N N N N N N 35.982 63.319 37.641 35.982 63.319 37.641 O40 XCO 34 
XCO O5  O35 O  0 1 N N N N N N 36.279 67.845 42.598 36.279 67.845 42.598 O5  XCO 35 
XCO O6  O36 O  0 1 N Y N N N N 37.794 62.520 42.643 37.794 62.520 42.643 O6  XCO 36 
XCO O7  O37 O  0 1 N N N N N N 36.645 59.748 39.109 36.645 59.748 39.109 O7  XCO 37 
XCO O8  O38 O  0 1 N N N N N N 33.878 61.681 34.661 33.878 61.681 34.661 O8  XCO 38 
XCO O9  O39 O  0 1 N N N N N N 32.803 66.413 34.264 32.803 66.413 34.264 O9  XCO 39 
XCO W1  W1  W  0 1 N N N N N N 32.065 65.591 38.819 32.065 65.591 38.819 W1  XCO 40 
XCO W10 W2  W  0 1 N N N N N N 37.137 66.871 36.302 37.137 66.871 36.302 W10 XCO 41 
XCO W12 W3  W  0 1 N N N N N N 38.015 63.274 36.475 38.015 63.274 36.475 W12 XCO 42 
XCO W2  W4  W  0 1 N N N N N N 33.642 64.374 41.543 33.642 64.374 41.543 W2  XCO 43 
XCO W3  W5  W  0 1 N N N N N N 32.844 62.345 38.953 32.844 62.345 38.953 W3  XCO 44 
XCO W4  W6  W  0 1 N N N N N N 34.670 68.088 38.278 34.670 68.088 38.278 W4  XCO 45 
XCO W5  W7  W  0 1 N N N N N N 36.466 66.739 41.304 36.466 66.739 41.304 W5  XCO 46 
XCO W6  W8  W  0 1 N N N N N N 37.185 63.498 41.408 37.185 63.498 41.408 W6  XCO 47 
XCO W7  W9  W  0 1 N N N N N N 36.325 61.265 38.577 36.325 61.265 38.577 W7  XCO 48 
XCO W8  W10 W  0 1 N N N N N N 34.782 62.565 35.879 34.782 62.565 35.879 W8  XCO 49 
XCO W9  W11 W  0 1 N N N N N N 33.907 66.129 35.713 33.907 66.129 35.713 W9  XCO 50 
XCO CO1 CO1 CO 0 0 N N N N N N 38.762 65.472 39.241 38.762 65.472 39.241 CO1 XCO 51 
XCO SI1 SI1 SI 0 0 N N R N N N 35.486 64.688 38.589 35.486 64.688 38.589 SI1 XCO 52 
# 
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 
XCO O1  W1  DOUB N N 1  
XCO O10 W10 DOUB N N 2  
XCO O12 W12 DOUB N N 3  
XCO O13 W1  SING N N 4  
XCO O13 W3  SING N N 5  
XCO O14 W1  SING N N 6  
XCO O14 W4  SING N N 7  
XCO O15 W1  SING N N 8  
XCO O15 W9  SING N N 9  
XCO O16 W1  SING N N 10 
XCO O16 W2  SING N N 11 
XCO O17 W2  SING N N 12 
XCO O17 W3  SING N N 13 
XCO O18 W2  SING N N 14 
XCO O18 W5  SING N N 15 
XCO O19 W2  SING N N 16 
XCO O19 W6  SING N N 17 
XCO O2  W2  DOUB N N 18 
XCO O20 W3  SING N N 19 
XCO O20 W7  SING N N 20 
XCO O21 W3  SING N N 21 
XCO O21 W8  SING N N 22 
XCO O22 W4  SING N N 23 
XCO O22 W5  SING N N 24 
XCO O23 W4  SING N N 25 
XCO O23 W9  SING N N 26 
XCO O24 W5  SING N N 27 
XCO O24 W6  SING N N 28 
XCO O25 W6  SING N N 29 
XCO O25 W7  SING N N 30 
XCO O26 W7  SING N N 31 
XCO O26 W8  SING N N 32 
XCO O27 W8  SING N N 33 
XCO O27 W9  SING N N 34 
XCO O28 W10 SING N N 35 
XCO O28 W4  SING N N 36 
XCO O29 W5  SING N N 37 
XCO O29 CO1 SING N N 38 
XCO O3  W3  DOUB N N 39 
XCO O30 W6  SING N N 40 
XCO O30 CO1 SING N N 41 
XCO O31 W12 SING N N 42 
XCO O31 W7  SING N N 43 
XCO O32 W12 SING N N 44 
XCO O32 W8  SING N N 45 
XCO O33 W10 SING N N 46 
XCO O33 W9  SING N N 47 
XCO O34 W10 SING N N 48 
XCO O34 CO1 SING N N 49 
XCO O35 W10 SING N N 50 
XCO O35 W12 SING N N 51 
XCO O36 W12 SING N N 52 
XCO O36 CO1 SING N N 53 
XCO O37 W1  SING N N 54 
XCO O37 W2  SING N N 55 
XCO O37 W3  SING N N 56 
XCO O37 SI1 SING N N 57 
XCO O38 W10 SING N N 58 
XCO O38 W4  SING N N 59 
XCO O38 W9  SING N N 60 
XCO O38 SI1 SING N N 61 
XCO O39 W5  SING N N 62 
XCO O39 W6  SING N N 63 
XCO O39 CO1 SING N N 64 
XCO O39 SI1 SING N N 65 
XCO O4  W4  DOUB N N 66 
XCO O40 W12 SING N N 67 
XCO O40 W7  SING N N 68 
XCO O40 W8  SING N N 69 
XCO O40 SI1 SING N N 70 
XCO O5  W5  SING N N 71 
XCO O6  W6  DOUB N N 72 
XCO O7  W7  DOUB N N 73 
XCO O8  W8  DOUB N N 74 
XCO O9  W9  DOUB N N 75 
# 
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 
XCO InChI            InChI                1.03  "InChI=1S/Co.O4Si.H2O.34O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1"                                                                
XCO InChIKey         InChI                1.03  AGTAPVYOSBZRQH-UHFFFAOYSA-M                                                                                                                                                                                                                                        
XCO SMILES_CANONICAL CACTVS               3.385 "O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si@]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14" 
XCO SMILES           CACTVS               3.385 "O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14"  
XCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Co]567O18[Si@]91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[O]"                                      
XCO SMILES           "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Co]567O18[Si]91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[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 
XCO "Create component"         2019-06-03 EBI  
XCO "Initial release"          2019-09-18 RCSB 
XCO "Modify leaving atom flag" 2025-11-11 RCSB 
# 
