data_GTA
# 
_chem_comp.id                                    GTA 
_chem_comp.name                                  "P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 N10 O17 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         7-METHYL-GPPPA 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-05-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        787.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GTA 
_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        1IPB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
GTA N2   N2   N 0 1 N N N 13.322 -72.566 30.249 -11.242 -3.848 1.503  N2   GTA 1  
GTA O6   O6   O 0 1 N N N 8.888  -70.776 29.820 -12.067 0.667  1.684  O6   GTA 2  
GTA C6   C6   C 0 1 N N N 9.936  -71.099 29.254 -11.305 -0.250 1.430  C6   GTA 3  
GTA C5   C5   C 0 1 Y N N 10.171 -70.958 27.705 -9.999  0.004  0.951  C5   GTA 4  
GTA N7   N7   N 1 1 Y N N 9.313  -70.472 26.711 -9.302  1.129  0.662  N7   GTA 5  
GTA C7   C7   C 0 1 N N N 7.935  -69.940 26.750 -9.803  2.498  0.809  C7   GTA 6  
GTA C8   C8   C 0 1 Y N N 10.186 -70.654 25.631 -8.116  0.804  0.237  C8   GTA 7  
GTA N9   N9   N 0 1 Y N N 11.522 -71.208 25.823 -7.985  -0.554 0.225  N9   GTA 8  
GTA C4   C4   C 0 1 Y N N 11.481 -71.393 27.182 -9.165  -1.085 0.670  C4   GTA 9  
GTA N3   N3   N 0 1 N N N 12.483 -71.926 28.123 -9.613  -2.331 0.867  N3   GTA 10 
GTA C2   C2   C 0 1 N N N 12.300 -72.050 29.435 -10.827 -2.553 1.317  C2   GTA 11 
GTA N1   N1   N 0 1 N N N 10.997 -71.628 30.010 -11.687 -1.535 1.604  N1   GTA 12 
GTA O3A  O3A  O 0 1 N N N 12.469 -74.317 22.603 -4.965  -2.811 -2.680 O3A  GTA 13 
GTA C1A  C1A  C 0 1 N N R 12.576 -71.497 24.924 -6.798  -1.307 -0.187 C1A  GTA 14 
GTA C2A  C2A  C 0 1 N N R 12.797 -72.994 24.624 -6.898  -1.694 -1.679 C2A  GTA 15 
GTA C3A  C3A  C 0 1 N N S 12.079 -73.143 23.317 -5.449  -1.555 -2.201 C3A  GTA 16 
GTA C4A  C4A  C 0 1 N N R 12.349 -71.781 22.616 -4.645  -1.103 -0.961 C4A  GTA 17 
GTA C5A  C5A  C 0 1 N N N 11.567 -71.149 21.414 -3.563  -0.099 -1.361 C5A  GTA 18 
GTA O4A  O4A  O 0 1 N N N 12.323 -70.812 23.664 -5.620  -0.476 -0.098 O4A  GTA 19 
GTA O2A  O2A  O 0 1 N N N 14.207 -73.212 24.475 -7.355  -3.041 -1.824 O2A  GTA 20 
GTA P1   P1   P 0 1 N N R 9.097  -69.969 21.613 -1.692  1.324  -0.699 P1   GTA 21 
GTA O11  O11  O 0 1 N N N 7.770  -70.209 22.388 -0.901  0.728  -1.799 O11  GTA 22 
GTA O12  O12  O 0 1 N N N 9.593  -68.480 21.751 -2.414  2.664  -1.222 O12  GTA 23 
GTA O13  O13  O 0 1 N N N 8.595  -70.540 20.423 -0.715  1.685  0.529  O13  GTA 24 
GTA O15  O15  O 0 1 N N N 10.194 -71.122 21.975 -2.806  0.271  -0.207 O15  GTA 25 
GTA P2   P2   P 0 1 N N S 9.222  -70.159 18.897 0.581   2.402  -0.102 P2   GTA 26 
GTA O22  O22  O 0 1 N N N 10.388 -69.125 18.959 0.242   3.945  -0.414 O22  GTA 27 
GTA O21  O21  O 0 1 N N N 8.126  -69.587 17.990 0.961   1.717  -1.358 O21  GTA 28 
GTA O23  O23  O 0 1 N N N 9.581  -71.031 18.010 1.802   2.322  0.944  O23  GTA 29 
GTA P3   P3   P 0 1 N N S 9.563  -72.581 18.036 3.141   2.681  0.125  P3   GTA 30 
GTA O32  O32  O 0 1 N N N 10.061 -73.023 16.762 3.257   4.279  -0.038 O32  GTA 31 
GTA O31  O31  O 0 1 N N N 8.137  -73.138 18.223 3.084   2.051  -1.213 O31  GTA 32 
GTA O33  O33  O 0 1 N N N 10.213 -73.704 19.015 4.424   2.128  0.925  O33  GTA 33 
GTA C5B  C5B  C 0 1 N N N 9.708  -74.484 20.349 5.563   2.371  0.097  C5B  GTA 34 
GTA C4B  C4B  C 0 1 N N R 9.456  -75.778 20.087 6.823   1.866  0.803  C4B  GTA 35 
GTA O4B  O4B  O 0 1 N N N 10.593 -76.592 19.564 6.781   0.433  0.913  O4B  GTA 36 
GTA C3B  C3B  C 0 1 N N S 8.965  -76.685 21.234 8.069   2.228  -0.028 C3B  GTA 37 
GTA O3B  O3B  O 0 1 N N N 7.616  -76.365 21.722 8.953   3.064  0.722  O3B  GTA 38 
GTA C2B  C2B  C 0 1 N N R 9.100  -78.107 20.690 8.736   0.859  -0.322 C2B  GTA 39 
GTA O2B  O2B  O 0 1 N N N 7.891  -78.533 19.937 10.157  0.948  -0.199 O2B  GTA 40 
GTA C1B  C1B  C 0 1 N N R 10.421 -78.017 19.904 8.140   -0.039 0.792  C1B  GTA 41 
GTA N9C  N9C  N 0 1 Y N N 11.732 -78.387 20.675 8.162   -1.448 0.390  N9C  GTA 42 
GTA C8C  C8C  C 0 1 Y N N 12.683 -77.691 21.425 7.171   -2.115 -0.266 C8C  GTA 43 
GTA N7C  N7C  N 0 1 Y N N 13.613 -78.521 21.865 7.524   -3.352 -0.464 N7C  GTA 44 
GTA C5C  C5C  C 0 1 Y N N 13.368 -79.912 21.436 8.760   -3.557 0.052  C5C  GTA 45 
GTA C6C  C6C  C 0 1 Y N N 13.920 -81.153 21.554 9.627   -4.660 0.133  C6C  GTA 46 
GTA N6C  N6C  N 0 1 N N N 14.999 -81.413 22.206 9.264   -5.886 -0.396 N6C  GTA 47 
GTA N1C  N1C  N 0 1 Y N N 13.174 -82.211 20.864 10.804  -4.497 0.729  N1C  GTA 48 
GTA C2C  C2C  C 0 1 Y N N 11.957 -82.062 20.102 11.159  -3.331 1.235  C2C  GTA 49 
GTA N3C  N3C  N 0 1 Y N N 11.393 -80.799 19.983 10.380  -2.271 1.182  N3C  GTA 50 
GTA C4C  C4C  C 0 1 Y N N 12.107 -79.701 20.660 9.186   -2.336 0.601  C4C  GTA 51 
GTA HN21 1HN2 H 0 0 N N N 13.262 -72.690 31.239 -10.642 -4.583 1.303  HN21 GTA 52 
GTA HN22 2HN2 H 0 0 N N N 14.119 -72.791 29.688 -12.136 -4.028 1.834  HN22 GTA 53 
GTA H71  1H7  H 0 1 N N N 7.255  -70.646 26.251 -10.280 2.812  -0.119 H71  GTA 54 
GTA H72  2H7  H 0 1 N N N 7.902  -68.970 26.232 -10.530 2.533  1.621  H72  GTA 55 
GTA H73  3H7  H 0 1 N N N 7.622  -69.808 27.796 -8.973  3.167  1.036  H73  GTA 56 
GTA H8   H8   H 0 1 N N N 9.864  -70.379 24.637 -7.349  1.504  -0.061 H8   GTA 57 
GTA HN1  HN1  H 0 1 N N N 10.866 -71.726 30.997 -12.577 -1.733 1.935  HN1  GTA 58 
GTA HO3A AHO3 H 0 0 N N N 12.556 -74.112 21.679 -5.502  -3.041 -3.451 HO3A GTA 59 
GTA H1A  H1A  H 0 1 N N N 13.491 -71.148 25.425 -6.681  -2.198 0.429  H1A  GTA 60 
GTA H2A  H2A  H 0 1 N N N 12.443 -73.699 25.391 -7.562  -1.008 -2.207 H2A  GTA 61 
GTA H3A  H3A  H 0 1 N N N 10.998 -73.322 23.409 -5.395  -0.801 -2.986 H3A  GTA 62 
GTA H4A  H4A  H 0 1 N N N 13.261 -72.053 22.065 -4.198  -1.964 -0.464 H4A  GTA 63 
GTA H5A1 1H5A H 0 0 N N N 11.663 -71.700 20.467 -2.902  -0.552 -2.100 H5A1 GTA 64 
GTA H5A2 2H5A H 0 0 N N N 11.936 -70.147 21.149 -4.031  0.789  -1.788 H5A2 GTA 65 
GTA HO2A AHO2 H 0 0 N N N 14.425 -73.260 23.552 -7.338  -3.241 -2.770 HO2A GTA 66 
GTA H122 2H12 H 0 0 N N N 9.693  -68.263 22.670 -2.917  3.020  -0.477 H122 GTA 67 
GTA H222 2H22 H 0 0 N N N 10.673 -68.915 18.077 -0.001  4.353  0.429  H222 GTA 68 
GTA H322 2H32 H 0 0 N N N 9.337  -73.121 16.155 3.291   4.649  0.855  H322 GTA 69 
GTA H5B1 1H5B H 0 0 N N N 8.779  -74.011 20.701 5.442   1.846  -0.850 H5B1 GTA 70 
GTA H5B2 2H5B H 0 0 N N N 10.493 -74.422 21.117 5.655   3.441  -0.089 H5B2 GTA 71 
GTA H4B  H4B  H 0 1 N N N 8.667  -75.565 19.351 6.896   2.312  1.795  H4B  GTA 72 
GTA H3B  H3B  H 0 1 N N N 9.569  -76.538 22.141 7.779   2.718  -0.957 H3B  GTA 73 
GTA HO3B BHO3 H 0 0 N N N 7.630  -76.296 22.669 9.737   3.205  0.174  HO3B GTA 74 
GTA H2B  H2B  H 0 1 N N N 9.150  -78.907 21.443 8.455   0.492  -1.310 H2B  GTA 75 
GTA HO2B BHO2 H 0 0 N N N 7.160  -78.624 20.537 10.465  1.517  -0.917 HO2B GTA 76 
GTA H1B  H1B  H 0 1 N N N 10.318 -78.735 19.077 8.680   0.101  1.728  H1B  GTA 77 
GTA H8C  H8C  H 0 1 N N N 12.662 -76.629 21.618 6.232   -1.682 -0.577 H8C  GTA 78 
GTA HN61 1HN6 H 0 0 N N N 15.176 -80.681 22.864 8.402   -5.992 -0.828 HN61 GTA 79 
GTA HN62 2HN6 H 0 0 N N N 15.766 -81.480 21.568 9.871   -6.640 -0.333 HN62 GTA 80 
GTA H2C  H2C  H 0 1 N N N 11.494 -82.917 19.633 12.124  -3.243 1.711  H2C  GTA 81 
# 
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 
GTA N2  C2   SING N N 1  
GTA N2  HN21 SING N N 2  
GTA N2  HN22 SING N N 3  
GTA O6  C6   DOUB N N 4  
GTA C6  C5   SING N N 5  
GTA C6  N1   SING N N 6  
GTA C5  N7   SING Y N 7  
GTA C5  C4   DOUB Y N 8  
GTA N7  C7   SING N N 9  
GTA N7  C8   DOUB Y N 10 
GTA C7  H71  SING N N 11 
GTA C7  H72  SING N N 12 
GTA C7  H73  SING N N 13 
GTA C8  N9   SING Y N 14 
GTA C8  H8   SING N N 15 
GTA N9  C4   SING Y N 16 
GTA N9  C1A  SING N N 17 
GTA C4  N3   SING N N 18 
GTA N3  C2   DOUB N N 19 
GTA C2  N1   SING N N 20 
GTA N1  HN1  SING N N 21 
GTA O3A C3A  SING N N 22 
GTA O3A HO3A SING N N 23 
GTA C1A C2A  SING N N 24 
GTA C1A O4A  SING N N 25 
GTA C1A H1A  SING N N 26 
GTA C2A C3A  SING N N 27 
GTA C2A O2A  SING N N 28 
GTA C2A H2A  SING N N 29 
GTA C3A C4A  SING N N 30 
GTA C3A H3A  SING N N 31 
GTA C4A C5A  SING N N 32 
GTA C4A O4A  SING N N 33 
GTA C4A H4A  SING N N 34 
GTA C5A O15  SING N N 35 
GTA C5A H5A1 SING N N 36 
GTA C5A H5A2 SING N N 37 
GTA O2A HO2A SING N N 38 
GTA P1  O11  DOUB N N 39 
GTA P1  O12  SING N N 40 
GTA P1  O13  SING N N 41 
GTA P1  O15  SING N N 42 
GTA O12 H122 SING N N 43 
GTA O13 P2   SING N N 44 
GTA P2  O22  SING N N 45 
GTA P2  O21  DOUB N N 46 
GTA P2  O23  SING N N 47 
GTA O22 H222 SING N N 48 
GTA O23 P3   SING N N 49 
GTA P3  O32  SING N N 50 
GTA P3  O31  DOUB N N 51 
GTA P3  O33  SING N N 52 
GTA O32 H322 SING N N 53 
GTA O33 C5B  SING N N 54 
GTA C5B C4B  SING N N 55 
GTA C5B H5B1 SING N N 56 
GTA C5B H5B2 SING N N 57 
GTA C4B O4B  SING N N 58 
GTA C4B C3B  SING N N 59 
GTA C4B H4B  SING N N 60 
GTA O4B C1B  SING N N 61 
GTA C3B O3B  SING N N 62 
GTA C3B C2B  SING N N 63 
GTA C3B H3B  SING N N 64 
GTA O3B HO3B SING N N 65 
GTA C2B O2B  SING N N 66 
GTA C2B C1B  SING N N 67 
GTA C2B H2B  SING N N 68 
GTA O2B HO2B SING N N 69 
GTA C1B N9C  SING N N 70 
GTA C1B H1B  SING N N 71 
GTA N9C C8C  SING Y N 72 
GTA N9C C4C  SING Y N 73 
GTA C8C N7C  DOUB Y N 74 
GTA C8C H8C  SING N N 75 
GTA N7C C5C  SING Y N 76 
GTA C5C C6C  DOUB Y N 77 
GTA C5C C4C  SING Y N 78 
GTA C6C N6C  SING N N 79 
GTA C6C N1C  SING Y N 80 
GTA N6C HN61 SING N N 81 
GTA N6C HN62 SING N N 82 
GTA N1C C2C  DOUB Y N 83 
GTA C2C N3C  SING Y N 84 
GTA C2C H2C  SING N N 85 
GTA N3C C4C  DOUB Y N 86 
# 
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 
GTA SMILES           ACDLabs              10.04 O=C1NC(=Nc2c1[n+](cn2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)N 
GTA InChI            InChI                1.02b 
;InChI=1/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/fC21H30N10O17P3/h28,37,39,41H,22-23H2/q+1
;
GTA InChIKey         InChI                1.02b QQOHNVHGNZYSBP-DJFKGKILDG 
GTA SMILES_CANONICAL CACTVS               3.341 C[n+]1cn([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16 
GTA SMILES           CACTVS               3.341 C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16 
GTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1cn(c2c1C(=O)NC(=N2)N)[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)n5cnc6c5ncnc6N)O)O)O)O 
GTA SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
GTA "SYSTEMATIC NAME" ACDLabs              10.04 
;2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium (non-preferred name)
;
GTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate" 
# 
