data_RYT
#

_chem_comp.id                                   RYT
_chem_comp.name                                 pentadecaphosphate
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "H17 O46 P15"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-04
_chem_comp.pdbx_modified_date                   2021-05-20
_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                       1217.714
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RYT
_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       7AUS
_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
RYT  O22  O1   O  0  1  N  N  N   3.760  -29.471  12.246  -1.705   6.899  -2.451  O22  RYT   1  
RYT  P02  P1   P  0  1  N  N  N   3.984  -28.017  12.654  -1.518   6.917  -0.983  P02  RYT   2  
RYT  O32  O2   O  0  1  N  N  N   3.419  -27.628  13.963  -1.717   8.418  -0.435  O32  RYT   3  
RYT  O12  O3   O  0  1  N  N  N   5.552  -27.756  12.612  -2.601   5.946  -0.292  O12  RYT   4  
RYT  O13  O4   O  0  1  N  N  N   3.430  -27.102  11.474  -0.034   6.406  -0.625  O13  RYT   5  
RYT  P03  P2   P  0  1  N  N  N   2.200  -26.094  11.522   1.430   6.720  -1.217  P03  RYT   6  
RYT  O33  O5   O  0  1  N  N  N   2.686  -24.783  10.900   1.355   6.812  -2.693  O33  RYT   7  
RYT  O23  O6   O  0  1  N  N  N   1.599  -25.984  12.868   1.964   8.115  -0.618  O23  RYT   8  
RYT  O14  O7   O  0  1  N  N  N   1.164  -26.758  10.512   2.441   5.536  -0.804  O14  RYT   9  
RYT  P04  P3   P  0  1  N  N  N   0.410  -26.041   9.309   3.903   5.088  -1.306  P04  RYT  10  
RYT  O34  O8   O  0  1  N  N  N  -0.132  -24.716   9.855   3.779   4.360  -2.737  O34  RYT  11  
RYT  O24  O9   O  0  1  N  N  N  -0.593  -26.925   8.671   4.768   6.282  -1.434  O24  RYT  12  
RYT  O15  O10  O  0  1  N  N  N   1.651  -25.704   8.367   4.548   4.069  -0.239  O15  RYT  13  
RYT  P05  P4   P  0  1  N  N  N   2.008  -25.939   6.833   6.051   3.589   0.081  P05  RYT  14  
RYT  O35  O11  O  0  1  N  N  N   1.080  -27.040   6.314   6.791   3.403  -1.187  O35  RYT  15  
RYT  O25  O12  O  0  1  N  N  N   3.454  -26.178   6.626   6.792   4.705   0.975  O25  RYT  16  
RYT  O16  O13  O  0  1  N  N  N   1.527  -24.568   6.180   6.009   2.197   0.888  O16  RYT  17  
RYT  P06  P5   P  0  1  N  N  N   1.303  -23.080   6.707   7.105   1.067   1.227  P06  RYT  18  
RYT  O36  O14  O  0  1  N  N  N   0.065  -22.521   5.997   7.971   0.850   0.047  O36  RYT  19  
RYT  O26  O15  O  0  1  N  N  N   1.293  -22.970   8.184   8.005   1.549   2.472  O26  RYT  20  
RYT  O17  O16  O  0  1  N  N  N   2.566  -22.336   6.092   6.359  -0.309   1.605  O17  RYT  21  
RYT  P07  P6   P  0  1  N  N  N   3.287  -20.971   6.477   6.836  -1.840   1.736  P07  RYT  22  
RYT  O37  O17  O  0  1  N  N  N   2.522  -19.796   5.997   7.786  -2.156   0.646  O37  RYT  23  
RYT  O27  O18  O  0  1  N  N  N   3.599  -21.035   7.977   7.560  -2.057   3.158  O27  RYT  24  
RYT  O18  O19  O  0  1  N  N  N   4.660  -21.117   5.686   5.557  -2.812   1.632  O18  RYT  25  
RYT  P08  P7   P  0  1  N  N  N   4.941  -21.156   4.121   5.370  -4.392   1.384  P08  RYT  26  
RYT  O38  O20  O  0  1  N  N  N   3.593  -21.038   3.417   6.337  -4.849   0.361  O38  RYT  27  
RYT  O28  O21  O  0  1  N  N  N   5.830  -22.283   3.750   5.629  -5.185   2.761  O28  RYT  28  
RYT  O19  O22  O  0  1  N  N  N   5.669  -19.760   3.917   3.871  -4.681   0.873  O19  RYT  29  
RYT  P09  P8   P  0  1  N  N  N   6.795  -19.329   2.882   3.150  -5.942   0.177  P09  RYT  30  
RYT  O39  O23  O  0  1  N  N  N   6.836  -20.223   1.702   4.064  -6.545  -0.819  O39  RYT  31  
RYT  O29  O24  O  0  1  N  N  N   6.579  -17.833   2.599   2.782  -7.036   1.299  O29  RYT  32  
RYT  O40  O25  O  0  1  N  N  N   8.101  -19.451   3.777   1.804  -5.452  -0.557  O40  RYT  33  
RYT  P10  P9   P  0  1  N  N  N   9.580  -19.884   3.407   0.823  -6.111  -1.651  P10  RYT  34  
RYT  O60  O26  O  0  1  N  N  N  10.077  -20.896   4.340   1.524  -6.060  -3.100  O60  RYT  35  
RYT  O50  O27  O  0  1  N  N  N   9.606  -20.200   1.903   0.550  -7.518  -1.285  O50  RYT  36  
RYT  O41  O28  O  0  1  N  N  N  10.382  -18.517   3.533  -0.561  -5.289  -1.696  O41  RYT  37  
RYT  P11  P10  P  0  1  N  N  N  10.975  -17.731   4.776  -2.045  -5.626  -2.222  P11  RYT  38  
RYT  O61  O29  O  0  1  N  N  N  10.457  -18.437   6.024  -2.068  -5.575  -3.831  O61  RYT  39  
RYT  O51  O30  O  0  1  N  N  N  12.429  -17.612   4.673  -2.435  -6.979  -1.765  O51  RYT  40  
RYT  O42  O31  O  0  1  N  N  N  10.157  -16.377   4.658  -3.081  -4.542  -1.636  O42  RYT  41  
RYT  P12  P11  P  0  1  N  N  N  10.604  -14.942   4.152  -4.677  -4.519  -1.429  P12  RYT  42  
RYT  O62  O32  O  0  1  N  N  N  10.081  -13.939   5.182  -5.400  -4.306  -2.852  O62  RYT  43  
RYT  O52  O33  O  0  1  N  N  N  12.056  -14.938   3.901  -5.117  -5.803  -0.839  O52  RYT  44  
RYT  O43  O34  O  0  1  N  N  N   9.731  -14.758   2.833  -5.072  -3.311  -0.440  O43  RYT  45  
RYT  P13  P12  P  0  1  N  N  N   9.987  -14.907   1.266  -6.360  -2.986   0.470  P13  RYT  46  
RYT  O63  O35  O  0  1  N  N  N   8.697  -15.433   0.637  -7.590  -3.354  -0.267  O63  RYT  47  
RYT  O53  O36  O  0  1  N  N  N  11.188  -15.707   0.951  -6.280  -3.834   1.836  O53  RYT  48  
RYT  O44  O37  O  0  1  N  N  N  10.125  -13.389   0.802  -6.391  -1.414   0.815  O44  RYT  49  
RYT  P14  P13  P  0  1  N  N  N  11.176  -12.218   1.050  -7.516  -0.418   1.393  P14  RYT  50  
RYT  O64  O38  O  0  1  N  N  N  12.491  -12.850   1.540  -8.590  -0.093   0.239  O64  RYT  51  
RYT  O54  O39  O  0  1  N  N  N  11.279  -11.350  -0.138  -8.201  -1.058   2.538  O54  RYT  52  
RYT  O45  O40  O  0  1  N  N  N  10.518  -11.469   2.293  -6.822   0.951   1.880  O45  RYT  53  
RYT  P15  P14  P  0  1  N  N  N   9.059  -10.927   2.657  -7.262   2.135   2.878  P15  RYT  54  
RYT  O65  O41  O  0  1  N  N  N   8.746   -9.696   1.859  -8.700   2.430   2.689  O65  RYT  55  
RYT  O55  O42  O  0  1  N  N  N   8.958  -10.679   4.173  -7.004   1.677   4.400  O55  RYT  56  
RYT  O75  O43  O  0  1  N  N  N   8.124  -12.105   2.310  -6.397   3.454   2.560  O75  RYT  57  
RYT  P01  P15  P  0  1  N  N  N   6.600  -28.236  13.712  -4.159   5.640  -0.558  P01  RYT  58  
RYT  O21  O44  O  0  1  N  N  N   6.944  -27.065  14.644  -5.047   6.868  -0.013  O21  RYT  59  
RYT  O11  O45  O  0  1  N  N  N   7.787  -28.844  13.060  -4.389   5.472  -2.010  O11  RYT  60  
RYT  O31  O46  O  0  1  N  N  N   5.821  -29.266  14.542  -4.580   4.291   0.213  O31  RYT  61  
RYT  H1   H1   H  0  1  N  N  N   2.988  -28.377  14.358  -1.608   8.504   0.522  H1   RYT  62  
RYT  H2   H2   H  0  1  N  N  N   1.610  -25.076  13.147   2.038   8.127   0.346  H2   RYT  63  
RYT  H3   H3   H  0  1  N  N  N  -1.067  -24.665   9.693   3.225   3.567  -2.728  H3   RYT  64  
RYT  H4   H4   H  0  1  N  N  N   3.578  -27.011   6.186   6.361   4.879   1.823  H4   RYT  65  
RYT  H5   H5   H  0  1  N  N  N   0.487  -22.553   8.466   7.502   1.711   3.282  H5   RYT  66  
RYT  H6   H6   H  0  1  N  N  N   3.238  -20.270   8.409   6.996  -1.868   3.919  H6   RYT  67  
RYT  H7   H7   H  0  1  N  N  N   5.410  -22.811   3.081   5.030  -4.936   3.478  H7   RYT  68  
RYT  H8   H8   H  0  1  N  N  N   6.500  -17.696   1.662   2.184  -6.709   1.986  H8   RYT  69  
RYT  H9   H9   H  0  1  N  N  N  10.366  -21.660   3.855   1.732  -5.166  -3.405  H9   RYT  70  
RYT  H10  H10  H  0  1  N  N  N  11.191  -18.702   6.566  -1.822  -4.716  -4.201  H10  RYT  71  
RYT  H11  H11  H  0  1  N  N  N  10.806  -13.433   5.528  -5.158  -3.482  -3.296  H11  RYT  72  
RYT  H12  H12  H  0  1  N  N  N  10.946  -16.436   0.393  -5.497  -3.644   2.371  H12  RYT  73  
RYT  H13  H13  H  0  1  N  N  N  13.205  -12.573   0.977  -8.211   0.329  -0.544  H13  RYT  74  
RYT  H14  H14  H  0  1  N  N  N   8.711   -9.775   4.331  -6.081   1.467   4.597  H14  RYT  75  
RYT  H15  H15  H  0  1  N  N  N   7.507  -11.833   1.641  -6.610   4.210   3.125  H15  RYT  76  
RYT  H16  H16  H  0  1  N  N  N   7.884  -26.926  14.644  -4.947   7.037   0.934  H16  RYT  77  
RYT  H17  H17  H  0  1  N  N  N   6.250  -30.111  14.482  -5.508   4.045   0.097  H17  RYT  78  
#   #
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
RYT  O54  P14  DOUB  N  N   1  
RYT  O63  P13  DOUB  N  N   2  
RYT  O44  P14  SING  N  N   3  
RYT  O44  P13  SING  N  N   4  
RYT  O53  P13  SING  N  N   5  
RYT  P14  O64  SING  N  N   6  
RYT  P14  O45  SING  N  N   7  
RYT  P13  O43  SING  N  N   8  
RYT  O39  P09  DOUB  N  N   9  
RYT  O65  P15  DOUB  N  N  10  
RYT  O50  P10  DOUB  N  N  11  
RYT  O45  P15  SING  N  N  12  
RYT  O75  P15  SING  N  N  13  
RYT  O29  P09  SING  N  N  14  
RYT  P15  O55  SING  N  N  15  
RYT  O43  P12  SING  N  N  16  
RYT  P09  O40  SING  N  N  17  
RYT  P09  O19  SING  N  N  18  
RYT  P10  O41  SING  N  N  19  
RYT  P10  O40  SING  N  N  20  
RYT  P10  O60  SING  N  N  21  
RYT  O38  P08  DOUB  N  N  22  
RYT  O41  P11  SING  N  N  23  
RYT  O28  P08  SING  N  N  24  
RYT  O52  P12  DOUB  N  N  25  
RYT  O19  P08  SING  N  N  26  
RYT  P08  O18  SING  N  N  27  
RYT  P12  O42  SING  N  N  28  
RYT  P12  O62  SING  N  N  29  
RYT  O42  P11  SING  N  N  30  
RYT  O51  P11  DOUB  N  N  31  
RYT  P11  O61  SING  N  N  32  
RYT  O18  P07  SING  N  N  33  
RYT  O37  P07  DOUB  N  N  34  
RYT  O36  P06  DOUB  N  N  35  
RYT  O17  P07  SING  N  N  36  
RYT  O17  P06  SING  N  N  37  
RYT  O16  P06  SING  N  N  38  
RYT  O16  P05  SING  N  N  39  
RYT  O35  P05  DOUB  N  N  40  
RYT  P07  O27  SING  N  N  41  
RYT  O25  P05  SING  N  N  42  
RYT  P06  O26  SING  N  N  43  
RYT  P05  O15  SING  N  N  44  
RYT  O15  P04  SING  N  N  45  
RYT  O24  P04  DOUB  N  N  46  
RYT  P04  O34  SING  N  N  47  
RYT  P04  O14  SING  N  N  48  
RYT  O14  P03  SING  N  N  49  
RYT  O33  P03  DOUB  N  N  50  
RYT  O13  P03  SING  N  N  51  
RYT  O13  P02  SING  N  N  52  
RYT  P03  O23  SING  N  N  53  
RYT  O22  P02  DOUB  N  N  54  
RYT  O12  P02  SING  N  N  55  
RYT  O12  P01  SING  N  N  56  
RYT  P02  O32  SING  N  N  57  
RYT  O11  P01  DOUB  N  N  58  
RYT  P01  O31  SING  N  N  59  
RYT  P01  O21  SING  N  N  60  
RYT  O32  H1   SING  N  N  61  
RYT  O23  H2   SING  N  N  62  
RYT  O34  H3   SING  N  N  63  
RYT  O25  H4   SING  N  N  64  
RYT  O26  H5   SING  N  N  65  
RYT  O27  H6   SING  N  N  66  
RYT  O28  H7   SING  N  N  67  
RYT  O29  H8   SING  N  N  68  
RYT  O60  H9   SING  N  N  69  
RYT  O61  H10  SING  N  N  70  
RYT  O62  H11  SING  N  N  71  
RYT  O53  H12  SING  N  N  72  
RYT  O64  H13  SING  N  N  73  
RYT  O55  H14  SING  N  N  74  
RYT  O75  H15  SING  N  N  75  
RYT  O21  H16  SING  N  N  76  
RYT  O31  H17  SING  N  N  77  
#   #
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
RYT  InChI             InChI                 1.03   "InChI=1S/H17O46P15/c1-47(2,3)33-49(7,8)35-51(11,12)37-53(15,16)39-55(19,20)41-57(23,24)43-59(27,28)45-61(31,32)46-60(29,30)44-58(25,26)42-56(21,22)40-54(17,18)38-52(13,14)36-50(9,10)34-48(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H2,1,2,3)(H2,4,5,6)"  
RYT  InChIKey          InChI                 1.03   NXNVLMOFLGVRFT-UHFFFAOYSA-N  
RYT  SMILES_CANONICAL  CACTVS                3.385  "O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O"  
RYT  SMILES            CACTVS                3.385  "O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O"  
RYT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O"  
RYT  SMILES            "OpenEye OEToolkits"  2.0.7  "OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          RYT
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RYT
_pdbx_chem_comp_synonyms.name        "bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RYT  "Create component"  2020-11-04  PDBE  
RYT  "Initial release"   2021-05-19  RCSB  
RYT  "Modify name"       2021-05-20  PDBE  
##
