data_TGB
#

_chem_comp.id                                   TGB
_chem_comp.name                                 "[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H23 N6 O13 P3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-22
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       656.394
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TGB
_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       7BDJ
_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
TGB  C13  C1   C  0  1  N  N  R   0.121  -30.500   5.231  -3.446  -0.730   0.128  C13  TGB   1  
TGB  C15  C2   C  0  1  N  N  R  -0.001  -31.840   5.348  -2.419  -1.737  -0.433  C15  TGB   2  
TGB  C17  C3   C  0  1  Y  N  N  -0.252  -32.690   3.065  -2.140  -3.683   1.150  C17  TGB   3  
TGB  C20  C4   C  0  1  Y  N  N   0.588  -36.136   3.202  -4.339  -6.225  -0.020  C20  TGB   4  
TGB  C28  C5   C  0  1  N  N  N  -2.616  -29.699   6.574  -0.154   0.797   0.887  C28  TGB   5  
TGB  C01  C6   C  0  1  N  N  N   5.037  -30.771  10.562  -6.692   5.289   1.994  C01  TGB   6  
TGB  C03  C7   C  0  1  Y  N  N   4.402  -31.126   8.126  -5.494   4.469  -0.006  C03  TGB   7  
TGB  C04  C8   C  0  1  Y  N  N   5.510  -31.941   7.829  -6.005   5.538  -0.733  C04  TGB   8  
TGB  C05  C9   C  0  1  Y  N  N   5.504  -32.747   6.698  -5.637   5.717  -2.050  C05  TGB   9  
TGB  C06  C10  C  0  1  Y  N  N   4.394  -32.747   5.855  -4.758   4.834  -2.660  C06  TGB  10  
TGB  C07  C11  C  0  1  Y  N  N   3.290  -31.933   6.154  -4.241   3.769  -1.957  C07  TGB  11  
TGB  C08  C12  C  0  1  Y  N  N   3.285  -31.121   7.283  -4.599   3.577  -0.619  C08  TGB  12  
TGB  C09  C13  C  0  1  N  N  N   2.045  -30.201   7.623  -4.050   2.440   0.139  C09  TGB  13  
TGB  C12  C14  C  0  1  N  N  S  -0.234  -30.123   6.743  -2.616   0.547   0.388  C12  TGB  14  
TGB  C19  C15  C  0  1  Y  N  N   0.278  -34.761   3.280  -3.522  -5.133   0.317  C19  TGB  15  
TGB  C23  C16  C  0  1  Y  N  N   1.035  -36.191   5.482  -5.167  -5.013  -1.801  C23  TGB  16  
TGB  C25  C17  C  0  1  Y  N  N   0.367  -34.145   4.512  -3.591  -3.980  -0.484  C25  TGB  17  
TGB  C27  C18  C  0  1  N  N  R  -1.448  -30.718   6.906  -1.185   0.160  -0.047  C27  TGB  18  
TGB  N02  N1   N  0  1  N  N  N   4.420  -30.269   9.336  -5.863   4.287   1.320  N02  TGB  19  
TGB  N16  N2   N  0  1  Y  N  N   0.014  -32.864   4.326  -2.705  -3.086   0.062  N16  TGB  20  
TGB  N18  N3   N  0  1  Y  N  N  -0.103  -33.848   2.412  -2.620  -4.884   1.298  N18  TGB  21  
TGB  N21  N4   N  0  1  N  N  N   0.504  -36.827   1.896  -4.314  -7.386   0.733  N21  TGB  22  
TGB  N22  N5   N  0  1  Y  N  N   0.962  -36.815   4.323  -5.135  -6.117  -1.078  N22  TGB  23  
TGB  N24  N6   N  0  1  Y  N  N   0.748  -34.879   5.605  -4.420  -3.965  -1.523  N24  TGB  24  
TGB  O10  O1   O  0  1  N  N  N   2.206  -29.074   7.851  -4.444   2.215   1.267  O10  TGB  25  
TGB  O11  O2   O  0  1  N  N  N   0.713  -30.740   7.643  -3.112   1.649  -0.417  O11  TGB  26  
TGB  O14  O3   O  0  1  N  N  N   1.405  -30.079   4.812  -4.472  -0.473  -0.833  O14  TGB  27  
TGB  O26  O4   O  0  1  N  N  N  -1.438  -31.950   5.936  -1.143  -1.280   0.065  O26  TGB  28  
TGB  O29  O5   O  0  1  N  N  N  -2.774  -29.604   5.176   1.162   0.523   0.401  O29  TGB  29  
TGB  O31  O6   O  0  1  N  N  N  -3.770  -28.648   3.042   2.485   0.594   2.549  O31  TGB  30  
TGB  O32  O7   O  0  1  N  N  N  -3.169  -27.048   4.811   2.544   2.652   1.088  O32  TGB  31  
TGB  O33  O8   O  0  1  N  N  N  -5.248  -28.547   5.137   3.790   0.443   0.394  O33  TGB  32  
TGB  O35  O9   O  0  1  N  N  N  -7.371  -27.149   5.573   5.451  -1.106   1.717  O35  TGB  33  
TGB  O36  O10  O  0  1  N  N  N  -7.341  -28.671   3.638   5.789   1.393   1.607  O36  TGB  34  
TGB  O37  O11  O  0  1  N  N  N  -5.915  -26.494   3.569   6.235   0.074  -0.498  O37  TGB  35  
TGB  O39  O12  O  0  1  N  N  N  -7.946  -24.877   4.443   8.566  -0.997   0.077  O39  TGB  36  
TGB  O40  O13  O  0  1  N  N  N  -6.783  -24.456   1.949   8.333   1.473  -0.386  O40  TGB  37  
TGB  P30  P1   P  0  1  N  N  N  -3.720  -28.430   4.518   2.495   1.043   1.139  P30  TGB  38  
TGB  P34  P2   P  0  1  N  N  N  -6.531  -27.730   4.480   5.326   0.227   0.822  P34  TGB  39  
TGB  P38  P3   P  0  1  N  N  N  -6.520  -24.913   3.564   7.819   0.142  -0.780  P38  TGB  40  
TGB  S41  S1   S  0  1  N  N  N  -5.224  -23.721   4.365   8.183  -0.174  -2.844  S41  TGB  41  
TGB  H1   H1   H  0  1  N  N  N  -0.658  -30.076   4.580  -3.877  -1.101   1.058  H1   TGB  42  
TGB  H2   H2   H  0  1  N  N  N   0.674  -32.177   6.148  -2.428  -1.722  -1.523  H2   TGB  43  
TGB  H3   H3   H  0  1  N  N  N  -0.548  -31.754   2.614  -1.399  -3.229   1.791  H3   TGB  44  
TGB  H4   H4   H  0  1  N  N  N  -2.366  -28.709   6.983  -0.312   1.875   0.921  H4   TGB  45  
TGB  H5   H5   H  0  1  N  N  N  -3.553  -30.056   7.025  -0.265   0.382   1.889  H5   TGB  46  
TGB  H6   H6   H  0  1  N  N  N   4.960  -30.008  11.351  -6.174   6.248   1.994  H6   TGB  47  
TGB  H7   H7   H  0  1  N  N  N   4.519  -31.686  10.885  -7.641   5.389   1.468  H7   TGB  48  
TGB  H8   H8   H  0  1  N  N  N   6.097  -30.997  10.373  -6.877   4.976   3.022  H8   TGB  49  
TGB  H9   H9   H  0  1  N  N  N   6.369  -31.940   8.484  -6.690   6.229  -0.266  H9   TGB  50  
TGB  H10  H10  H  0  1  N  N  N   6.356  -33.371   6.473  -6.036   6.549  -2.610  H10  TGB  51  
TGB  H11  H11  H  0  1  N  N  N   4.383  -33.372   4.974  -4.481   4.981  -3.693  H11  TGB  52  
TGB  H12  H12  H  0  1  N  N  N   2.432  -31.937   5.498  -3.557   3.085  -2.437  H12  TGB  53  
TGB  H13  H13  H  0  1  N  N  N  -0.262  -29.029   6.859  -2.636   0.807   1.447  H13  TGB  54  
TGB  H14  H14  H  0  1  N  N  N   1.333  -36.747   6.359  -5.829  -4.967  -2.652  H14  TGB  55  
TGB  H15  H15  H  0  1  N  N  N  -1.586  -31.082   7.935  -1.005   0.468  -1.077  H15  TGB  56  
TGB  H16  H16  H  0  1  N  N  N   4.903  -29.428   9.090  -5.572   3.496   1.800  H16  TGB  57  
TGB  H17  H17  H  0  1  N  N  N   0.754  -37.788   2.010  -3.727  -7.453   1.503  H17  TGB  58  
TGB  H18  H18  H  0  1  N  N  N  -0.431  -36.765   1.546  -4.882  -8.134   0.490  H18  TGB  59  
TGB  H19  H19  H  0  1  N  N  N   1.423  -29.131   4.750  -4.986  -1.255  -1.078  H19  TGB  60  
TGB  H20  H20  H  0  1  N  N  N  -2.969  -26.606   3.994   2.552   3.017   0.193  H20  TGB  61  
TGB  H21  H21  H  0  1  N  N  N  -8.254  -27.495   5.513   5.165  -1.912   1.265  H21  TGB  62  
TGB  H22  H22  H  0  1  N  N  N  -8.660  -24.604   3.878   8.278  -1.897  -0.129  H22  TGB  63  
TGB  H23  H23  H  0  1  N  N  N  -4.952  -22.916   3.381   9.523  -0.090  -2.931  H23  TGB  64  
#   #
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
TGB  N21  C20  SING  N  N   1  
TGB  O40  P38  DOUB  N  N   2  
TGB  N18  C17  DOUB  Y  N   3  
TGB  N18  C19  SING  Y  N   4  
TGB  O31  P30  DOUB  N  N   5  
TGB  C17  N16  SING  Y  N   6  
TGB  C20  C19  DOUB  Y  N   7  
TGB  C20  N22  SING  Y  N   8  
TGB  C19  C25  SING  Y  N   9  
TGB  P38  O37  SING  N  N  10  
TGB  P38  S41  SING  N  N  11  
TGB  P38  O39  SING  N  N  12  
TGB  O37  P34  SING  N  N  13  
TGB  O36  P34  DOUB  N  N  14  
TGB  N22  C23  DOUB  Y  N  15  
TGB  N16  C25  SING  Y  N  16  
TGB  N16  C15  SING  N  N  17  
TGB  P34  O33  SING  N  N  18  
TGB  P34  O35  SING  N  N  19  
TGB  C25  N24  DOUB  Y  N  20  
TGB  P30  O32  SING  N  N  21  
TGB  P30  O33  SING  N  N  22  
TGB  P30  O29  SING  N  N  23  
TGB  O14  C13  SING  N  N  24  
TGB  O29  C28  SING  N  N  25  
TGB  C13  C15  SING  N  N  26  
TGB  C13  C12  SING  N  N  27  
TGB  C15  O26  SING  N  N  28  
TGB  C23  N24  SING  Y  N  29  
TGB  C06  C07  DOUB  Y  N  30  
TGB  C06  C05  SING  Y  N  31  
TGB  O26  C27  SING  N  N  32  
TGB  C07  C08  SING  Y  N  33  
TGB  C28  C27  SING  N  N  34  
TGB  C05  C04  DOUB  Y  N  35  
TGB  C12  C27  SING  N  N  36  
TGB  C12  O11  SING  N  N  37  
TGB  C08  C09  SING  N  N  38  
TGB  C08  C03  DOUB  Y  N  39  
TGB  C09  O11  SING  N  N  40  
TGB  C09  O10  DOUB  N  N  41  
TGB  C04  C03  SING  Y  N  42  
TGB  C03  N02  SING  N  N  43  
TGB  N02  C01  SING  N  N  44  
TGB  C13  H1   SING  N  N  45  
TGB  C15  H2   SING  N  N  46  
TGB  C17  H3   SING  N  N  47  
TGB  C28  H4   SING  N  N  48  
TGB  C28  H5   SING  N  N  49  
TGB  C01  H6   SING  N  N  50  
TGB  C01  H7   SING  N  N  51  
TGB  C01  H8   SING  N  N  52  
TGB  C04  H9   SING  N  N  53  
TGB  C05  H10  SING  N  N  54  
TGB  C06  H11  SING  N  N  55  
TGB  C07  H12  SING  N  N  56  
TGB  C12  H13  SING  N  N  57  
TGB  C23  H14  SING  N  N  58  
TGB  C27  H15  SING  N  N  59  
TGB  N02  H16  SING  N  N  60  
TGB  N21  H17  SING  N  N  61  
TGB  N21  H18  SING  N  N  62  
TGB  O14  H19  SING  N  N  63  
TGB  O32  H20  SING  N  N  64  
TGB  O35  H21  SING  N  N  65  
TGB  O39  H22  SING  N  N  66  
TGB  S41  H23  SING  N  N  67  
#   #
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
TGB  InChI             InChI                 1.03   "InChI=1S/C18H23N6O13P3S/c1-20-10-5-3-2-4-9(10)18(26)35-14-11(6-33-38(27,28)36-39(29,30)37-40(31,32)41)34-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,27,28)(H,29,30)(H2,19,21,22)(H2,31,32,41)/t11-,13-,14-,17-/m1/s1"  
TGB  InChIKey          InChI                 1.03   MAHRZZRRCDZDJN-LSCFUAHRSA-N  
TGB  SMILES_CANONICAL  CACTVS                3.385  "CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34"  
TGB  SMILES            CACTVS                3.385  "CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34"  
TGB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S"  
TGB  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S"  
#
_pdbx_chem_comp_identifier.comp_id          TGB
_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       "[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TGB  "Create component"  2020-12-22  PDBE  
TGB  "Initial release"   2021-06-09  RCSB  
##
