data_TPG
# 
_chem_comp.id                                    TPG 
_chem_comp.name                                  "2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C23 H35 N10 O18 P3" 
_chem_comp.mon_nstd_parent_comp_id               G 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-01 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        832.501 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     TPG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XK5 
_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 
TPG OBB    OBB  O 0 1 N N N 13.343 40.165 11.728 -10.777 -2.654 -0.634 OBB    TPG 1  
TPG CBF    CBF  C 0 1 N N N 13.120 38.960 11.831 -9.859  -1.957 -0.230 CBF    TPG 2  
TPG NBE    NBE  N 0 1 N N N 13.660 38.236 12.903 -9.119  -2.343 0.830  NBE    TPG 3  
TPG CBM    CBM  C 0 1 N N N 13.402 36.863 13.007 -8.101  -1.554 1.274  CBM    TPG 4  
TPG NBV    NBV  N 0 1 N N N 13.938 36.146 13.993 -7.363  -1.960 2.356  NBV    TPG 5  
TPG CBZ    CBZ  C 0 1 N N N 13.670 34.704 14.094 -6.260  -1.127 2.844  CBZ    TPG 6  
TPG CBW    CBW  C 0 1 N N N 14.811 36.787 14.987 -7.676  -3.225 3.025  CBW    TPG 7  
TPG NBN    NBN  N 0 1 N N N 12.636 36.268 12.080 -7.807  -0.417 0.685  NBN    TPG 8  
TPG CBO    CBO  C 0 1 N N N 12.105 36.940 11.045 -8.503  0.020  -0.378 CBO    TPG 9  
TPG CBG    CBG  C 0 1 N N N 12.332 38.306 10.888 -9.551  -0.744 -0.864 CBG    TPG 10 
TPG NBH    NBH  N 0 1 N N N 11.796 38.701 9.736  -10.136 -0.101 -1.976 NBH    TPG 11 
TPG CBC    CBC  C 0 1 N N N 11.941 40.044 9.131  -11.269 -0.584 -2.770 CBC    TPG 12 
TPG CBI    CBI  C 0 1 N N N 11.018 37.607 9.142  -9.389  1.148  -2.183 CBI    TPG 13 
TPG NBP    NBP  N 0 1 N N N 11.409 36.484 10.006 -8.361  1.171  -1.135 NBP    TPG 14 
TPG CBQ    CBQ  C 0 1 N N R 11.064 35.068 9.738  -7.364  2.223  -0.928 CBQ    TPG 15 
TPG OBR    OBR  O 0 1 N N N 12.135 34.523 8.945  -6.038  1.654  -0.858 OBR    TPG 16 
TPG CBX    CBX  C 0 1 N N R 9.799  34.877 8.898  -7.576  2.903  0.443  CBX    TPG 17 
TPG OCA    OCA  O 0 1 N N N 9.336  33.530 9.029  -8.303  4.125  0.296  OCA    TPG 18 
TPG CBY    CBY  C 0 1 N N S 10.363 35.140 7.505  -6.141  3.183  0.948  CBY    TPG 19 
TPG OCB    OCB  O 0 1 N N N 9.489  34.600 6.510  -5.938  4.587  1.125  OCB    TPG 20 
TPG CBS    CBS  C 0 1 N N R 11.648 34.321 7.607  -5.234  2.643  -0.180 CBS    TPG 21 
TPG CBT    CBT  C 0 1 N N N 12.665 34.735 6.543  -3.978  1.997  0.408  CBT    TPG 22 
TPG OBU    OBU  O 0 1 N N N 12.089 34.611 5.241  -3.135  1.544  -0.653 OBU    TPG 23 
TPG PBK    PBK  P 0 1 N N S 12.635 35.519 4.030  -1.839  0.878  0.034  PBK    TPG 24 
TPG OBL    OBL  O 0 1 N N N 13.873 36.369 4.613  -2.270  -0.174 0.981  OBL    TPG 25 
TPG OBJ    OBJ  O 0 1 N N N 11.577 36.403 3.492  -1.012  2.009  0.828  OBJ    TPG 26 
TPG OBD    OBD  O 0 1 N N N 13.231 34.495 2.939  -0.904  0.228  -1.103 OBD    TPG 27 
TPG PAZ    PAZ  P 0 1 N N N 14.794 34.107 2.933  0.045   -0.845 -0.367 PAZ    TPG 28 
TPG OBA    OBA  O 0 1 N N N 15.179 33.205 1.655  0.491   -0.298 0.934  OBA    TPG 29 
TPG OAY    OAY  O 0 1 N N N 15.807 34.894 3.671  -0.775  -2.209 -0.124 OAY    TPG 30 
TPG OAX    OAX  O 0 1 N N N 14.610 32.854 3.929  1.329   -1.148 -1.290 OAX    TPG 31 
TPG PAT    PAT  P 0 1 N N S 15.878 32.212 4.689  2.409   -1.891 -0.356 PAT    TPG 32 
TPG OAU    OAU  O 0 1 N N N 16.500 30.965 3.880  2.416   -1.264 0.985  OAU    TPG 33 
TPG OAS    OAS  O 0 1 N N N 16.657 32.962 5.698  2.019   -3.447 -0.218 OAS    TPG 34 
TPG "O5'"  O5*  O 0 1 N N N 14.985 31.281 5.653  3.871   -1.761 -1.017 "O5'"  TPG 35 
TPG "C5'"  C5*  C 0 1 N N N 14.158 31.834 6.682  4.796   -2.332 -0.090 "C5'"  TPG 36 
TPG "C4'"  C4*  C 0 1 N N R 14.854 31.847 8.045  6.213   -2.240 -0.661 "C4'"  TPG 37 
TPG "O4'"  O4*  O 0 1 N N N 15.877 32.851 8.153  6.618   -0.863 -0.743 "O4'"  TPG 38 
TPG "C3'"  C3*  C 0 1 N N S 13.883 32.243 9.156  7.203   -2.958 0.277  "C3'"  TPG 39 
TPG "O3'"  O3*  O 0 1 N N N 13.026 31.137 9.452  7.860   -4.029 -0.404 "O3'"  TPG 40 
TPG "C2'"  C2*  C 0 1 N N R 14.908 32.400 10.276 8.222   -1.854 0.664  "C2'"  TPG 41 
TPG "O2'"  O2*  O 0 1 N N N 15.403 31.115 10.662 9.554   -2.372 0.675  "O2'"  TPG 42 
TPG "C1'"  C1*  C 0 1 N N R 16.009 33.179 9.551  8.038   -0.826 -0.482 "C1'"  TPG 43 
TPG N9     N9   N 0 1 Y N N 15.823 34.640 9.718  8.448   0.513  -0.049 N9     TPG 44 
TPG C8     C8   C 0 1 Y N N 15.274 35.468 8.832  7.646   1.456  0.526  C8     TPG 45 
TPG N7     N7   N 0 1 Y N N 15.352 36.718 9.283  8.339   2.526  0.783  N7     TPG 46 
TPG C5     C5   C 0 1 Y N N 15.950 36.689 10.470 9.622   2.335  0.390  C5     TPG 47 
TPG C4     C4   C 0 1 Y N N 16.244 35.360 10.755 9.706   1.043  -0.141 C4     TPG 48 
TPG N3     N3   N 0 1 N N N 16.847 35.020 11.905 10.875  0.596  -0.614 N3     TPG 49 
TPG C2     C2   C 0 1 N N N 17.193 35.938 12.820 11.953  1.346  -0.581 C2     TPG 50 
TPG N2     N2   N 0 1 N N N 17.778 35.563 13.954 13.131  0.842  -1.073 N2     TPG 51 
TPG N1     N1   N 0 1 N N N 16.927 37.293 12.583 11.936  2.610  -0.071 N1     TPG 52 
TPG C6     C6   C 0 1 N N N 16.298 37.671 11.390 10.790  3.132  0.420  C6     TPG 53 
TPG O6     O6   O 0 1 N N N 16.079 38.858 11.153 10.765  4.262  0.878  O6     TPG 54 
TPG HBE    HBE  H 0 1 N N N 14.236 38.705 13.602 -9.316  -3.178 1.282  HBE    TPG 55 
TPG HBZ1   1HBZ H 0 0 N N N 13.946 34.228 13.124 -5.794  -1.608 3.704  HBZ1   TPG 56 
TPG HBZ2   2HBZ H 0 0 N N N 14.119 34.104 14.920 -5.521  -1.003 2.052  HBZ2   TPG 57 
TPG HBZ3   3HBZ H 0 0 N N N 12.565 34.554 14.112 -6.645  -0.150 3.138  HBZ3   TPG 58 
TPG HBW1   1HBW H 0 0 N N N 14.259 37.645 15.437 -6.988  -3.377 3.856  HBW1   TPG 59 
TPG HBW2   2HBW H 0 0 N N N 15.260 36.187 15.813 -8.699  -3.194 3.401  HBW2   TPG 60 
TPG HBW3   3HBW H 0 0 N N N 15.634 37.309 14.446 -7.575  -4.046 2.315  HBW3   TPG 61 
TPG HBC1   1HBC H 0 0 N N N 13.036 40.240 9.054  -11.609 -1.540 -2.372 HBC1   TPG 62 
TPG HBC2   2HBC H 0 0 N N N 11.492 40.375 8.166  -12.081 0.141  -2.721 HBC2   TPG 63 
TPG HBC3   3HBC H 0 0 N N N 11.608 40.776 9.903  -10.957 -0.712 -3.806 HBC3   TPG 64 
TPG HBI1   1HBI H 0 0 N N N 11.172 37.447 8.049  -8.923  1.149  -3.168 HBI1   TPG 65 
TPG HBI2   2HBI H 0 0 N N N 9.921  37.789 9.059  -10.053 2.006  -2.078 HBI2   TPG 66 
TPG HBQ    HBQ  H 0 1 N N N 10.902 34.581 10.728 -7.418  2.960  -1.729 HBQ    TPG 67 
TPG HBX    HBX  H 0 1 N N N 8.929  35.520 9.170  -8.096  2.230  1.125  HBX    TPG 68 
TPG HCA    HCA  H 0 1 N N N 8.551  33.411 8.508  -8.350  4.529  1.173  HCA    TPG 69 
TPG HBY    HBY  H 0 1 N N N 10.500 36.211 7.225  -5.952  2.650  1.879  HBY    TPG 70 
TPG HCB    HCB  H 0 1 N N N 9.840  34.764 5.643  -6.528  4.867  1.838  HCB    TPG 71 
TPG HBS    HBS  H 0 1 N N N 11.463 33.238 7.415  -4.962  3.446  -0.865 HBS    TPG 72 
TPG HBT1   1HBT H 0 0 N N N 13.619 34.166 6.634  -3.442  2.728  1.012  HBT1   TPG 73 
TPG HBT2   2HBT H 0 0 N N N 13.068 35.759 6.726  -4.263  1.150  1.032  HBT2   TPG 74 
TPG HBJ    HBJ  H 0 1 N N N 11.899 36.939 2.777  -0.752  2.674  0.176  HBJ    TPG 75 
TPG HAY    HAY  H 0 1 N N N 16.729 34.665 3.668  -1.046  -2.531 -0.994 HAY    TPG 76 
TPG HAS    HAS  H 0 1 N N N 17.404 32.584 6.146  2.026   -3.817 -1.111 HAS    TPG 77 
TPG "H5'"  1H5* H 0 1 N N N 13.177 31.307 6.736  4.749   -1.788 0.853  "H5'"  TPG 78 
TPG "H5''" 2H5* H 0 0 N N N 13.798 32.852 6.405  4.541   -3.378 0.081  "H5''" TPG 79 
TPG "H4'"  H4*  H 0 1 N N N 15.266 30.815 8.141  6.244   -2.695 -1.651 "H4'"  TPG 80 
TPG "H3'"  H3*  H 0 1 N N N 13.219 33.116 8.956  6.688   -3.329 1.163  "H3'"  TPG 81 
TPG H2     H2   H 0 1 N N N 12.422 31.383 10.143 8.507   -4.397 0.213  H2     TPG 82 
TPG H1     H1   H 0 1 N N N 14.520 32.886 11.201 7.971   -1.411 1.628  H1     TPG 83 
TPG "H2'"  H2*  H 0 1 N N N 16.041 31.213 11.359 9.603   -3.002 1.406  "H2'"  TPG 84 
TPG "H1'"  H1*  H 0 1 N N N 17.011 32.912 9.961  8.599   -1.131 -1.365 "H1'"  TPG 85 
TPG H8     H8   H 0 1 N N N 14.824 35.165 7.872  6.594   1.332  0.736  H8     TPG 86 
TPG HN21   1HN2 H 0 0 N N N 18.605 35.012 13.723 13.935  1.384  -1.055 HN21   TPG 87 
TPG HN22   2HN2 H 0 0 N N N 18.041 36.261 14.650 13.159  -0.056 -1.438 HN22   TPG 88 
TPG HN1    HN1  H 0 1 N N N 17.189 37.998 13.273 12.750  3.138  -0.062 HN1    TPG 89 
# 
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 
TPG OBB   CBF    DOUB N N 1  
TPG CBF   NBE    SING N N 2  
TPG CBF   CBG    SING N N 3  
TPG NBE   CBM    SING N N 4  
TPG NBE   HBE    SING N N 5  
TPG CBM   NBV    SING N N 6  
TPG CBM   NBN    DOUB N N 7  
TPG NBV   CBZ    SING N N 8  
TPG NBV   CBW    SING N N 9  
TPG CBZ   HBZ1   SING N N 10 
TPG CBZ   HBZ2   SING N N 11 
TPG CBZ   HBZ3   SING N N 12 
TPG CBW   HBW1   SING N N 13 
TPG CBW   HBW2   SING N N 14 
TPG CBW   HBW3   SING N N 15 
TPG NBN   CBO    SING N N 16 
TPG CBO   CBG    DOUB N N 17 
TPG CBO   NBP    SING N N 18 
TPG CBG   NBH    SING N N 19 
TPG NBH   CBC    SING N N 20 
TPG NBH   CBI    SING N N 21 
TPG CBC   HBC1   SING N N 22 
TPG CBC   HBC2   SING N N 23 
TPG CBC   HBC3   SING N N 24 
TPG CBI   NBP    SING N N 25 
TPG CBI   HBI1   SING N N 26 
TPG CBI   HBI2   SING N N 27 
TPG NBP   CBQ    SING N N 28 
TPG CBQ   OBR    SING N N 29 
TPG CBQ   CBX    SING N N 30 
TPG CBQ   HBQ    SING N N 31 
TPG OBR   CBS    SING N N 32 
TPG CBX   OCA    SING N N 33 
TPG CBX   CBY    SING N N 34 
TPG CBX   HBX    SING N N 35 
TPG OCA   HCA    SING N N 36 
TPG CBY   OCB    SING N N 37 
TPG CBY   CBS    SING N N 38 
TPG CBY   HBY    SING N N 39 
TPG OCB   HCB    SING N N 40 
TPG CBS   CBT    SING N N 41 
TPG CBS   HBS    SING N N 42 
TPG CBT   OBU    SING N N 43 
TPG CBT   HBT1   SING N N 44 
TPG CBT   HBT2   SING N N 45 
TPG OBU   PBK    SING N N 46 
TPG PBK   OBL    DOUB N N 47 
TPG PBK   OBJ    SING N N 48 
TPG PBK   OBD    SING N N 49 
TPG OBJ   HBJ    SING N N 50 
TPG OBD   PAZ    SING N N 51 
TPG PAZ   OBA    DOUB N N 52 
TPG PAZ   OAY    SING N N 53 
TPG PAZ   OAX    SING N N 54 
TPG OAY   HAY    SING N N 55 
TPG OAX   PAT    SING N N 56 
TPG PAT   OAU    DOUB N N 57 
TPG PAT   OAS    SING N N 58 
TPG PAT   "O5'"  SING N N 59 
TPG OAS   HAS    SING N N 60 
TPG "O5'" "C5'"  SING N N 61 
TPG "C5'" "C4'"  SING N N 62 
TPG "C5'" "H5'"  SING N N 63 
TPG "C5'" "H5''" SING N N 64 
TPG "C4'" "O4'"  SING N N 65 
TPG "C4'" "C3'"  SING N N 66 
TPG "C4'" "H4'"  SING N N 67 
TPG "O4'" "C1'"  SING N N 68 
TPG "C3'" "O3'"  SING N N 69 
TPG "C3'" "C2'"  SING N N 70 
TPG "C3'" "H3'"  SING N N 71 
TPG "O3'" H2     SING N N 72 
TPG "C2'" "O2'"  SING N N 73 
TPG "C2'" "C1'"  SING N N 74 
TPG "C2'" H1     SING N N 75 
TPG "O2'" "H2'"  SING N N 76 
TPG "C1'" N9     SING N N 77 
TPG "C1'" "H1'"  SING N N 78 
TPG N9    C8     SING Y N 79 
TPG N9    C4     SING Y N 80 
TPG C8    N7     DOUB Y N 81 
TPG C8    H8     SING N N 82 
TPG N7    C5     SING Y N 83 
TPG C5    C4     DOUB Y N 84 
TPG C5    C6     SING N N 85 
TPG C4    N3     SING N N 86 
TPG N3    C2     DOUB N N 87 
TPG C2    N2     SING N N 88 
TPG C2    N1     SING N N 89 
TPG N2    HN21   SING N N 90 
TPG N2    HN22   SING N N 91 
TPG N1    C6     SING N N 92 
TPG N1    HN1    SING N N 93 
TPG C6    O6     DOUB N N 94 
# 
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 
TPG InChI            InChI                1.02b 
;InChI=1/C23H35N10O18P3/c1-30(2)23-27-17-11(19(39)29-23)31(3)7-33(17)21-15(37)13(35)9(49-21)5-47-53(42,43)51-54(44,45)50-52(40,41)46-4-8-12(34)14(36)20(48-8)32-6-25-10-16(32)26-22(24)28-18(10)38/h6,8-9,12-15,20-21,34-37H,4-5,7H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,27,29,39)(H3,24,26,28,38)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1/f/h28-29,40,42,44H,24H2
;
TPG InChIKey         InChI                1.02b QBEUSSFUVVPDGT-PTVSBKATDC 
TPG SMILES_CANONICAL CACTVS               3.341 "CN(C)C1=NC2=C(N(C)CN2[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)C(=O)N1" 
TPG SMILES           CACTVS               3.341 "CN(C)C1=NC2=C(N(C)CN2[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O)C(=O)N1" 
TPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CN(C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O" 
TPG SMILES           "OpenEye OEToolkits" 1.5.0 "CN1CN(C2=C1C(=O)NC(=N2)N(C)C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O" 
# 
_pdbx_chem_comp_identifier.comp_id           TPG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
"[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(2-dimethylamino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
