data_2I2
# 
_chem_comp.id                                    2I2 
_chem_comp.name                                  pentadecaoxodiphosphopentatungstate 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H10 O23 P2 W5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    4 
_chem_comp.pdbx_initial_date                     2021-06-15 
_chem_comp.pdbx_modified_date                    2022-06-17 
_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                        1359.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2I2 
_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        7OVS 
_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 
2I2 P1  P1  P 0 1 N N S -88.142 -16.351 3.811 0.052  0.126  -1.735 P1  2I2 1  
2I2 O1  O1  O 0 1 N N N -85.046 -14.071 5.535 -2.199 3.642  -1.119 O1  2I2 2  
2I2 O2  O2  O 0 1 N N N -86.582 -11.923 5.052 -2.489 3.051  1.461  O2  2I2 3  
2I2 O3  O3  O 0 1 N N N -87.350 -12.056 1.183 -4.058 -0.633 1.232  O3  2I2 4  
2I2 P2  P2  P 0 1 N N S -89.929 -13.063 3.956 0.012  0.209  1.595  P2  2I2 5  
2I2 O4  O4  O 0 1 N N N -86.667 -14.572 0.430 -3.497 -1.790 -1.251 O4  2I2 6  
2I2 O5  O5  O 0 1 N N N -89.876 -16.545 0.249 -1.033 -3.762 -1.161 O5  2I2 7  
2I2 O6  O6  O 0 1 N N N -91.834 -14.726 0.818 0.476  -3.951 1.205  O6  2I2 8  
2I2 O10 O7  O 0 1 N N N -89.671 -13.834 8.115 2.126  2.760  1.790  O10 2I2 9  
2I2 O11 O8  O 0 1 N N N -88.009 -17.817 3.583 0.160  -0.281 -3.191 O11 2I2 10 
2I2 O12 O9  O 0 1 N N N -90.529 -11.738 3.554 0.594  0.982  2.687  O12 2I2 11 
2I2 O13 O10 O 0 1 N N N -86.156 -13.783 3.001 -3.155 1.036  -0.742 O13 2I2 12 
2I2 O14 O11 O 1 1 N N N -88.460 -13.190 3.560 -1.524 0.545  1.339  O14 2I2 13 
2I2 O15 O12 O 0 1 N N N -86.920 -15.739 4.468 -0.751 1.510  -1.759 O15 2I2 14 
2I2 O16 O13 O 0 1 N N N -87.669 -14.050 6.263 0.210  2.963  0.110  O16 2I2 15 
2I2 O17 O14 O 0 1 N N N -89.312 -13.860 1.014 -1.875 -2.284 1.101  O17 2I2 16 
2I2 O18 O15 O 1 1 N N N -88.326 -15.665 2.429 -0.836 -0.970 -1.106 O18 2I2 17 
2I2 O19 O16 O 0 1 N N N -91.007 -16.619 2.751 1.495  -2.494 -1.065 O19 2I2 18 
2I2 O20 O17 O 1 1 N N N -90.723 -14.191 3.300 0.744  -1.156 1.330  O20 2I2 19 
2I2 O21 O18 O 0 1 N N N -91.120 -15.269 6.255 3.323  0.619  0.612  O21 2I2 20 
2I2 O22 O19 O 1 1 N N N -89.312 -15.965 4.751 1.568  0.382  -1.298 O22 2I2 21 
2I2 O23 O20 O 0 1 N N N -89.939 -13.166 5.462 0.261  0.890  0.165  O23 2I2 22 
2I2 O7  O21 O 0 1 N N N -93.093 -15.397 4.386 3.285  -2.222 1.230  O7  2I2 23 
2I2 O8  O22 O 0 1 N N N -91.741 -17.651 5.074 3.823  -1.215 -1.258 O8  2I2 24 
2I2 O9  O23 O 0 1 N N N -88.810 -16.291 7.472 3.101  3.115  -1.031 O9  2I2 25 
2I2 W1  W1  W 0 1 N N N -86.578 -13.637 4.856 -1.573 2.058  -0.025 W1  2I2 26 
2I2 W2  W2  W 0 1 N N N -87.487 -13.691 1.652 -2.434 -0.669 0.034  W2  2I2 27 
2I2 W3  W3  W 0 1 N N N -90.380 -15.391 1.394 -0.161 -2.425 0.063  W3  2I2 28 
2I2 W4  W4  W 0 1 N N N -91.480 -16.064 4.525 2.267  -0.982 0.016  W4  2I2 29 
2I2 W5  W5  W 0 1 N N N -89.291 -14.823 6.757 1.898  1.902  -0.013 W5  2I2 30 
2I2 H1  H1  H 0 1 N N N -84.931 -15.012 5.481 -1.526 4.001  -1.713 H1  2I2 31 
2I2 H2  H2  H 0 1 N N N -87.392 -11.566 4.708 -2.293 3.997  1.480  H2  2I2 32 
2I2 H3  H3  H 0 1 N N N -87.787 -11.505 1.822 -3.862 -0.795 2.165  H3  2I2 33 
2I2 H4  H4  H 0 1 N N N -86.704 -15.500 0.629 -3.997 -2.503 -0.831 H4  2I2 34 
2I2 H5  H5  H 0 1 N N N -89.062 -16.942 0.536 -0.475 -4.523 -1.375 H5  2I2 35 
2I2 H6  H6  H 0 1 N N N -92.150 -14.074 1.432 1.401  -3.878 1.479  H6  2I2 36 
2I2 H7  H7  H 0 1 N N N -90.498 -14.113 8.489 2.436  2.154  2.478  H7  2I2 37 
2I2 H8  H8  H 0 1 N N N -93.388 -15.101 5.239 3.752  -2.930 0.766  H8  2I2 38 
2I2 H9  H9  H 0 1 N N N -92.002 -17.632 5.987 4.171  -0.384 -1.610 H9  2I2 39 
2I2 H10 H10 H 0 1 N N N -88.576 -16.913 6.793 2.978  4.052  -0.828 H10 2I2 40 
# 
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 
2I2 P1  O11 DOUB N N 1  
2I2 P1  O15 SING N N 2  
2I2 P1  O18 SING N N 3  
2I2 P1  O22 SING N N 4  
2I2 O1  W1  SING N N 5  
2I2 O2  W1  SING N N 6  
2I2 O3  W2  SING N N 7  
2I2 P2  O12 DOUB N N 8  
2I2 P2  O14 SING N N 9  
2I2 P2  O20 SING N N 10 
2I2 P2  O23 SING N N 11 
2I2 O4  W2  SING N N 12 
2I2 O5  W3  SING N N 13 
2I2 O6  W3  SING N N 14 
2I2 O10 W5  SING N N 15 
2I2 O13 W1  SING N N 16 
2I2 O13 W2  SING N N 17 
2I2 O14 W1  SING N N 18 
2I2 O14 W2  SING N N 19 
2I2 O15 W1  SING N N 20 
2I2 O16 W1  SING N N 21 
2I2 O16 W5  SING N N 22 
2I2 O17 W2  SING N N 23 
2I2 O17 W3  SING N N 24 
2I2 O18 W2  SING N N 25 
2I2 O18 W3  SING N N 26 
2I2 O19 W3  SING N N 27 
2I2 O19 W4  SING N N 28 
2I2 O20 W3  SING N N 29 
2I2 O20 W4  SING N N 30 
2I2 O21 W4  SING N N 31 
2I2 O21 W5  SING N N 32 
2I2 O22 W4  SING N N 33 
2I2 O22 W5  SING N N 34 
2I2 O23 W5  SING N N 35 
2I2 O7  W4  SING N N 36 
2I2 O8  W4  SING N N 37 
2I2 O9  W5  SING N N 38 
2I2 O1  H1  SING N N 39 
2I2 O2  H2  SING N N 40 
2I2 O3  H3  SING N N 41 
2I2 O4  H4  SING N N 42 
2I2 O5  H5  SING N N 43 
2I2 O6  H6  SING N N 44 
2I2 O10 H7  SING N N 45 
2I2 O7  H8  SING N N 46 
2I2 O8  H9  SING N N 47 
2I2 O9  H10 SING N N 48 
# 
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 
2I2 InChI            InChI                1.03  "InChI=1S/2HO4P.10H2O.5O.5W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;/h2*(H,1,2);10*1H2;;;;;;;;;;/q2*+2;;;;;;;;;;;;;;;;3*+2;2*+3/p-12" 
2I2 InChIKey         InChI                1.03  YRVJCESOOVOMAC-UHFFFAOYSA-B                                                                                                   
2I2 SMILES_CANONICAL CACTVS               3.385 "O[W]123(O)O[P@@]4(=O)[O+]5[W]6(O)(O)(O[P@@]7(=O)[O+]1[W]8(O)(O)(O2)O[W]9(O)(O)(O[W]5(O)(O)(O6)[O+]79)[O+]48)O3"              
2I2 SMILES           CACTVS               3.385 "O[W]123(O)O[P]4(=O)[O+]5[W]6(O)(O)(O[P]7(=O)[O+]1[W]8(O)(O)(O2)O[W]9(O)(O)(O[W]5(O)(O)(O6)[O+]79)[O+]48)O3"                  
2I2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[W]123(O[P@@]4(=O)[O+]5[W]6(O1)(O[P@@]7(=O)[O+]2[W]8(O3)([O+]4[W]9(O8)([O+]7[W]5(O6)(O9)(O)O)(O)O)(O)O)(O)O)O"              
2I2 SMILES           "OpenEye OEToolkits" 2.0.7 "O[W]123(OP4(=O)[O+]5[W]6(O1)(OP7(=O)[O+]2[W]8(O3)([O+]4[W]9(O8)([O+]7[W]5(O6)(O9)(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 
2I2 "Create component" 2021-06-15 PDBE 
2I2 "Initial release"  2022-06-22 RCSB 
# 
