data_TG
#

_chem_comp.id                                   TG
_chem_comp.name                                 "2-azanyl-9-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{H}-purin-6-one"
_chem_comp.type                                 "RNA linking"
_chem_comp.pdbx_type                            ATOMN
_chem_comp.formula                              "C9 H11 N5 O7 P"
_chem_comp.mon_nstd_parent_comp_id              G
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-23
_chem_comp.pdbx_modified_date                   2019-05-30
_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                       332.187
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TG
_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       6MU5
_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
TG  "C1'"  C1   C  0  1  N  N  R  -26.600  -11.748  23.550  -0.127  -0.699  -0.980  "C1'"  TG   1  
TG  C2     C2   C  0  1  N  N  N  -27.438  -12.872  19.488  -3.859   1.709  -0.408  C2     TG   2  
TG  "C2'"  C3   C  0  1  N  N  R  -26.996  -12.018  24.945   0.849  -0.031   0.021  "C2'"  TG   3  
TG  "C3'"  C4   C  0  1  N  N  S  -26.020  -11.325  25.766   2.218  -0.410  -0.605  "C3'"  TG   4  
TG  C4     C5   C  0  1  Y  N  N  -26.450  -13.069  21.620  -2.474  -0.131  -0.232  C4     TG   5  
TG  "C4'"  C6   C  0  1  N  N  N  -25.454  -10.147  24.947   1.933  -1.808  -1.195  "C4'"  TG   6  
TG  C5     C7   C  0  1  Y  N  N  -25.768  -14.290  21.176  -3.466  -0.827   0.468  C5     TG   7  
TG  C6     C8   C  0  1  N  N  N  -25.982  -14.749  19.811  -4.699  -0.181   0.718  C6     TG   8  
TG  C8     C9   C  0  1  Y  N  N  -25.309  -13.747  23.280  -1.756  -2.147   0.294  C8     TG   9  
TG  N1     N1   N  0  1  N  N  N  -26.797  -14.055  18.996  -4.864   1.083   0.268  N1     TG  10  
TG  N2     N2   N  0  1  N  N  N  -28.309  -12.182  18.575  -4.052   2.995  -0.847  N2     TG  11  
TG  N3     N3   N  0  1  N  N  N  -27.308  -12.342  20.776  -2.709   1.120  -0.646  N3     TG  12  
TG  N7     N4   N  0  1  Y  N  N  -24.944  -14.747  22.425  -2.967  -2.053   0.761  N7     TG  13  
TG  N9     N5   N  0  1  Y  N  N  -26.104  -12.909  22.804  -1.408  -0.984  -0.328  N9     TG  14  
TG  O1P    O1   O  0  1  N  N  N  -22.985  -12.900  27.423   5.488  -0.051  -0.655  O1P    TG  15  
TG  "O2'"  O2   O  0  1  N  N  N  -28.066  -11.505  25.154   0.670   1.387   0.047  "O2'"  TG  16  
TG  O2P    O3   O  0  1  N  N  N  -23.741  -10.609  27.758   4.168   1.841   0.066  O2P    TG  17  
TG  "O3'"  O4   O  0  1  N  N  N  -24.956  -12.220  26.117   3.234  -0.480   0.398  "O3'"  TG  18  
TG  "O4'"  O5   O  0  1  N  N  N  -25.545  -10.725  23.554   0.516  -1.922  -1.371  "O4'"  TG  19  
TG  O6     O6   O  0  1  N  N  N  -25.382  -15.900  19.287  -5.592  -0.750   1.323  O6     TG  20  
TG  P      P1   P  0  1  N  N  N  -23.576  -11.717  26.776   4.551   0.446   0.378  P      TG  21  
TG  H1     H1   H  0  1  N  N  N  -27.473  -11.342  23.017  -0.278  -0.056  -1.848  H1     TG  22  
TG  H2     H2   H  0  1  N  N  N  -26.960  -13.100  25.142   0.740  -0.456   1.018  H2     TG  23  
TG  H3     H3   H  0  1  N  N  N  -26.502  -10.929  26.672   2.496   0.295  -1.388  H3     TG  24  
TG  H4     H4   H  0  1  N  N  N  -24.415   -9.918  25.226   2.434  -1.913  -2.157  H4     TG  25  
TG  H5     H5   H  0  1  N  N  N  -26.070   -9.242  25.054   2.285  -2.578  -0.509  H5     TG  26  
TG  H6     H6   H  0  1  N  N  N  -24.938  -13.685  24.292  -1.122  -3.017   0.385  H6     TG  27  
TG  H7     H7   H  0  1  N  N  N  -26.954  -14.362  18.057  -5.701   1.547   0.428  H7     TG  28  
TG  H8     H8   H  0  1  N  N  N  -28.792  -11.358  18.871  -3.345   3.455  -1.326  H8     TG  29  
TG  H9     H9   H  0  1  N  N  N  -28.431  -12.526  17.644  -4.896   3.443  -0.679  H9     TG  30  
TG  H11    H11  H  0  1  N  N  N  -28.329  -11.674  26.051   1.260   1.847   0.659  H11    TG  31  
TG  O3P    O3P  O  0  1  N  Y  N  -22.517  -11.410  25.594   5.265   0.395   1.820  O3P    TG  32  
TG  H10    H10  H  0  1  N  N  N  -21.815  -12.049  25.623   6.067   0.932   1.881  H10    TG  33  
#   #
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
TG  N2     C2     SING  N  N   1  
TG  N1     C2     SING  N  N   2  
TG  N1     C6     SING  N  N   3  
TG  O6     C6     DOUB  N  N   4  
TG  C2     N3     DOUB  N  N   5  
TG  C6     C5     SING  N  N   6  
TG  N3     C4     SING  N  N   7  
TG  C5     C4     DOUB  Y  N   8  
TG  C5     N7     SING  Y  N   9  
TG  C4     N9     SING  Y  N  10  
TG  N7     C8     DOUB  Y  N  11  
TG  N9     C8     SING  Y  N  12  
TG  N9     "C1'"  SING  N  N  13  
TG  "C1'"  "O4'"  SING  N  N  14  
TG  "C1'"  "C2'"  SING  N  N  15  
TG  "O4'"  "C4'"  SING  N  N  16  
TG  "C2'"  "O2'"  SING  N  N  17  
TG  "C2'"  "C3'"  SING  N  N  18  
TG  "C4'"  "C3'"  SING  N  N  19  
TG  "C3'"  "O3'"  SING  N  N  20  
TG  "O3'"  P      SING  N  N  21  
TG  P      O1P    DOUB  N  N  22  
TG  P      O2P    DOUB  N  N  23  
TG  "C1'"  H1     SING  N  N  24  
TG  "C2'"  H2     SING  N  N  25  
TG  "C3'"  H3     SING  N  N  26  
TG  "C4'"  H4     SING  N  N  27  
TG  "C4'"  H5     SING  N  N  28  
TG  C8     H6     SING  N  N  29  
TG  N1     H7     SING  N  N  30  
TG  N2     H8     SING  N  N  31  
TG  N2     H9     SING  N  N  32  
TG  "O2'"  H11    SING  N  N  33  
TG  P      O3P    SING  N  N  34  
TG  O3P    H10    SING  N  N  35  
#   #
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
TG  InChI             InChI                 1.03   "InChI=1S/C9H11N5O7P/c10-9-12-6-4(7(16)13-9)11-2-14(6)8-5(15)3(1-20-8)21-22(17,18)19/h2-3,5,8,15H,1H2,(H,17,18,19)(H3,10,12,13,16)/t3-,5+,8+/m0/s1"  
TG  InChIKey          InChI                 1.03   RGZPMPBDCRFFGY-OTEWCHCRSA-N  
TG  SMILES_CANONICAL  CACTVS                3.385  "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H](O[P](O)(=O)=O)[C@H]3O"  
TG  SMILES            CACTVS                3.385  "NC1=Nc2n(cnc2C(=O)N1)[CH]3OC[CH](O[P](O)(=O)=O)[CH]3O"  
TG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1nc2c(n1[C@H]3[C@@H]([C@H](CO3)OP(=O)(=O)O)O)N=C(NC2=O)N"  
TG  SMILES            "OpenEye OEToolkits"  2.0.6  "c1nc2c(n1C3C(C(CO3)OP(=O)(=O)O)O)N=C(NC2=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          TG
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-azanyl-9-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{H}-purin-6-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TG  "Create component"  2018-10-23  RCSB  
TG  "Initial release"   2019-06-05  RCSB  
##
