data_RGT
# 
_chem_comp.id                                    RGT 
_chem_comp.name                                  "2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-yl 5-O-phosphono-beta-D-ribofuranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H25 N5 O21 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(Ribose-5'-phosphate)-(guanosine-5'-triphosphate)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-31 
_chem_comp.pdbx_modified_date                    2008-10-31 
_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                        735.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RGT 
_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        3DZI 
_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 
RGT O2P    O2P    O 0 1 N N N 5.585  4.038  3.830  9.961   2.586  0.291  O2P    RGT 1  
RGT P      P      P 0 1 N N N 4.138  4.543  4.036  10.046  1.282  -0.649 P      RGT 2  
RGT O3P    O3P    O 0 1 N N N 3.737  5.811  3.250  9.624   1.636  -2.023 O3P    RGT 3  
RGT O1P    O1P    O 0 1 N N N 3.695  4.518  5.518  11.561  0.738  -0.677 O1P    RGT 4  
RGT O5R    O5R    O 0 1 N N N 3.213  3.394  3.336  9.075   0.137  -0.068 O5R    RGT 5  
RGT C5R    C5R    C 0 1 N N N 1.769  3.471  3.286  8.848   -1.105 -0.737 C5R    RGT 6  
RGT C4R    C4R    C 0 1 N N R 1.221  3.724  1.882  7.878   -1.957 0.084  C4R    RGT 7  
RGT O4R    O4R    O 0 1 N N N 1.734  2.711  1.008  6.581   -1.339 0.104  O4R    RGT 8  
RGT C3R    C3R    C 0 1 N N S -0.303 3.627  1.790  7.719   -3.345 -0.568 C3R    RGT 9  
RGT O3R    O3R    O 0 1 N N N -0.825 4.757  1.081  8.132   -4.372 0.334  O3R    RGT 10 
RGT C2R    C2R    C 0 1 N N R -0.625 2.408  0.949  6.202   -3.454 -0.860 C2R    RGT 11 
RGT O2R    O2R    O 0 1 N N N -1.414 2.874  -0.146 5.719   -4.765 -0.561 O2R    RGT 12 
RGT C1R    C1R    C 0 1 N N S 0.697  1.986  0.337  5.607   -2.405 0.119  C1R    RGT 13 
RGT O6     O6     O 0 1 N N N 1.778  0.586  1.099  4.341   -1.936 -0.350 O6     RGT 14 
RGT C6     C6     C 0 1 Y N N 1.999  -0.214 2.014  3.701   -1.021 0.417  C6     RGT 15 
RGT C5     C5     C 0 1 Y N N 3.292  -0.407 2.380  2.453   -0.508 0.030  C5     RGT 16 
RGT C4     C4     C 0 1 Y N N 3.547  -1.300 3.416  1.834   0.438  0.864  C4     RGT 17 
RGT N3     N3     N 0 1 Y N N 2.547  -1.985 4.073  2.444   0.814  1.982  N3     RGT 18 
RGT C2     C2     C 0 1 Y N N 1.240  -1.797 3.699  3.621   0.305  2.309  C2     RGT 19 
RGT N2     N2     N 0 1 N N N 0.233  -2.459 4.306  4.228   0.720  3.483  N2     RGT 20 
RGT N1     N1     N 0 1 Y N N 0.990  -0.915 2.658  4.237   -0.596 1.553  N1     RGT 21 
RGT N7     N7     N 0 1 Y N N 4.437  0.115  1.909  1.628   -0.709 -1.028 N7     RGT 22 
RGT C8     C8     C 0 1 Y N N 5.463  -0.430 2.636  0.569   0.035  -0.898 C8     RGT 23 
RGT N9     N9     N 0 1 Y N N 4.910  -1.301 3.570  0.648   0.762  0.254  N9     RGT 24 
RGT "C1'"  "C1'"  C 0 1 N N R 5.556  -2.162 4.577  -0.350  1.714  0.748  "C1'"  RGT 25 
RGT "C2'"  "C2'"  C 0 1 N N R 7.069  -2.264 4.468  -0.028  3.139  0.247  "C2'"  RGT 26 
RGT "O2'"  "O2'"  O 0 1 N N N 7.494  -2.933 3.293  0.654   3.884  1.258  "O2'"  RGT 27 
RGT "C3'"  "C3'"  C 0 1 N N S 7.301  -3.044 5.737  -1.414  3.759  -0.040 "C3'"  RGT 28 
RGT "O3'"  "O3'"  O 0 1 N N N 6.860  -4.374 5.504  -1.631  4.904  0.786  "O3'"  RGT 29 
RGT "O4'"  "O4'"  O 0 1 N N N 5.311  -1.770 5.921  -1.649  1.413  0.194  "O4'"  RGT 30 
RGT "C4'"  "C4'"  C 0 1 N N R 6.321  -2.394 6.717  -2.409  2.634  0.322  "C4'"  RGT 31 
RGT "C5'"  "C5'"  C 0 1 N N N 6.993  -1.407 7.681  -3.589  2.632  -0.653 "C5'"  RGT 32 
RGT "O5'"  "O5'"  O 0 1 N N N 7.563  -0.335 6.959  -4.552  1.664  -0.233 "O5'"  RGT 33 
RGT PA     PA     P 0 1 N N R 7.862  1.097  7.645  -5.925  1.392  -1.029 PA     RGT 34 
RGT O1A    O1A    O 0 1 N N N 7.064  1.286  8.927  -5.592  0.791  -2.485 O1A    RGT 35 
RGT O2A    O2A    O 0 1 N N N 7.621  2.195  6.629  -6.669  2.662  -1.178 O2A    RGT 36 
RGT O3A    O3A    O 0 1 N N N 9.419  1.039  8.054  -6.822  0.338  -0.206 O3A    RGT 37 
RGT PB     PB     P 0 1 N N R 10.575 0.884  6.939  -8.367  -0.110 -0.275 PB     RGT 38 
RGT O1B    O1B    O 0 1 N N N 10.532 2.054  5.963  -8.757  -0.320 -1.687 O1B    RGT 39 
RGT O2B    O2B    O 0 1 N N N 10.460 -0.453 6.213  -9.289  1.041  0.371  O2B    RGT 40 
RGT O3B    O3B    O 0 1 N N N 11.909 0.972  7.865  -8.566  -1.480 0.546  O3B    RGT 41 
RGT PG     PG     P 0 1 N N N 13.399 0.712  7.279  -9.689  -2.634 0.542  PG     RGT 42 
RGT O1G    O1G    O 0 1 N N N 14.216 1.945  7.616  -9.613  -3.462 1.920  O1G    RGT 43 
RGT O3G    O3G    O 0 1 N N N 13.344 0.499  5.779  -11.028 -2.018 0.410  O3G    RGT 44 
RGT O2G    O2G    O 0 1 N N N 14.016 -0.514 7.936  -9.432  -3.629 -0.697 O2G    RGT 45 
RGT HO2P   HO2P   H 0 0 N N N 5.756  3.934  2.901  10.522  3.318  0.000  HO2P   RGT 46 
RGT HO1P   HO1P   H 0 0 N N N 4.462  4.513  6.078  11.904  0.486  0.192  HO1P   RGT 47 
RGT H5R    H5R    H 0 1 N N N 1.362  2.514  3.646  8.421   -0.915 -1.722 H5R    RGT 48 
RGT H5RA   H5RA   H 0 0 N N N 1.466  4.323  3.913  9.794   -1.636 -0.848 H5RA   RGT 49 
RGT H4R    H4R    H 0 1 N N N 1.526  4.745  1.611  8.252   -2.067 1.102  H4R    RGT 50 
RGT H3R    H3R    H 0 1 N N N -0.732 3.578  2.802  8.290   -3.399 -1.495 H3R    RGT 51 
RGT HO3R   HO3R   H 0 0 N N N -0.941 5.483  1.683  8.053   -5.267 -0.025 HO3R   RGT 52 
RGT H2R    H2R    H 0 1 N N N -1.121 1.612  1.524  5.985   -3.188 -1.895 H2R    RGT 53 
RGT HO2R   HO2R   H 0 0 N N N -2.316 2.977  0.134  4.773   -4.883 -0.728 HO2R   RGT 54 
RGT H1R    H1R    H 0 1 N N N 0.356  1.939  -0.708 5.514   -2.826 1.120  H1R    RGT 55 
RGT HN2    HN2    H 0 1 N N N 0.471  -2.623 5.263  3.789   1.374  4.050  HN2    RGT 56 
RGT HN2A   HN2A   H 0 0 N N N -0.602 -1.911 4.259  5.090   0.358  3.738  HN2A   RGT 57 
RGT H8     H8     H 0 1 N N N 6.515  -0.221 2.507  -0.252  0.072  -1.599 H8     RGT 58 
RGT "H1'"  "H1'"  H 0 1 N N N 5.087  -3.129 4.344  -0.387  1.692  1.837  "H1'"  RGT 59 
RGT "H2'"  "H2'"  H 0 1 N N N 7.624  -1.318 4.381  0.568   3.098  -0.665 "H2'"  RGT 60 
RGT "HO2'" "HO2'" H 0 0 N N N 7.589  -2.304 2.587  0.881   4.787  0.996  "HO2'" RGT 61 
RGT "H3'"  "H3'"  H 0 1 N N N 8.345  -3.049 6.083  -1.504  4.023  -1.094 "H3'"  RGT 62 
RGT "HO3'" "HO3'" H 0 0 N N N 6.762  -4.516 4.570  -0.995  5.619  0.642  "HO3'" RGT 63 
RGT "H4'"  "H4'"  H 0 1 N N N 5.888  -3.157 7.380  -2.763  2.756  1.346  "H4'"  RGT 64 
RGT "H5'"  "H5'"  H 0 1 N N N 6.241  -1.014 8.381  -4.049  3.620  -0.669 "H5'"  RGT 65 
RGT "H5'A" "H5'A" H 0 0 N N N 7.786  -1.929 8.237  -3.233  2.381  -1.652 "H5'A" RGT 66 
RGT HO1A   HO1A   H 0 0 N N N 7.658  1.325  9.667  -5.104  -0.043 -2.463 HO1A   RGT 67 
RGT HO2B   HO2B   H 0 0 N N N 10.436 -0.304 5.275  -9.089  1.232  1.297  HO2B   RGT 68 
RGT HO1G   HO1G   H 0 0 N N N 14.387 1.967  8.550  -10.263 -4.175 1.987  HO1G   RGT 69 
RGT HO2G   HO2G   H 0 0 N N N 14.145 -1.192 7.284  -8.571  -4.069 -0.676 HO2G   RGT 70 
# 
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 
RGT O2P   P      SING N N 1  
RGT O2P   HO2P   SING N N 2  
RGT O3P   P      DOUB N N 3  
RGT O5R   P      SING N N 4  
RGT P     O1P    SING N N 5  
RGT O1P   HO1P   SING N N 6  
RGT C5R   O5R    SING N N 7  
RGT C4R   C5R    SING N N 8  
RGT C5R   H5R    SING N N 9  
RGT C5R   H5RA   SING N N 10 
RGT O4R   C4R    SING N N 11 
RGT C3R   C4R    SING N N 12 
RGT C4R   H4R    SING N N 13 
RGT C1R   O4R    SING N N 14 
RGT C2R   C3R    SING N N 15 
RGT O3R   C3R    SING N N 16 
RGT C3R   H3R    SING N N 17 
RGT O3R   HO3R   SING N N 18 
RGT O2R   C2R    SING N N 19 
RGT C1R   C2R    SING N N 20 
RGT C2R   H2R    SING N N 21 
RGT O2R   HO2R   SING N N 22 
RGT C1R   O6     SING N N 23 
RGT C1R   H1R    SING N N 24 
RGT O6    C6     SING N N 25 
RGT C6    C5     DOUB Y N 26 
RGT C6    N1     SING Y N 27 
RGT N7    C5     SING Y N 28 
RGT C5    C4     SING Y N 29 
RGT C4    N9     SING Y N 30 
RGT C4    N3     DOUB Y N 31 
RGT C2    N3     SING N N 32 
RGT N1    C2     DOUB N N 33 
RGT C2    N2     SING N N 34 
RGT N2    HN2    SING Y N 35 
RGT N2    HN2A   SING Y N 36 
RGT N7    C8     DOUB Y N 37 
RGT C8    N9     SING Y N 38 
RGT C8    H8     SING N N 39 
RGT N9    "C1'"  SING N N 40 
RGT "C2'" "C1'"  SING N N 41 
RGT "C1'" "O4'"  SING N N 42 
RGT "C1'" "H1'"  SING N N 43 
RGT "O2'" "C2'"  SING N N 44 
RGT "C2'" "C3'"  SING N N 45 
RGT "C2'" "H2'"  SING N N 46 
RGT "O2'" "HO2'" SING N N 47 
RGT "O3'" "C3'"  SING N N 48 
RGT "C3'" "C4'"  SING N N 49 
RGT "C3'" "H3'"  SING N N 50 
RGT "O3'" "HO3'" SING N N 51 
RGT "O4'" "C4'"  SING N N 52 
RGT "C4'" "C5'"  SING N N 53 
RGT "C4'" "H4'"  SING N N 54 
RGT "O5'" "C5'"  SING N N 55 
RGT "C5'" "H5'"  SING N N 56 
RGT "C5'" "H5'A" SING N N 57 
RGT "O5'" PA     SING N N 58 
RGT O2A   PA     DOUB N N 59 
RGT PA    O3A    SING N N 60 
RGT PA    O1A    SING N N 61 
RGT O1A   HO1A   SING N N 62 
RGT PB    O3A    SING N N 63 
RGT O1B   PB     DOUB N N 64 
RGT O2B   PB     SING N N 65 
RGT PB    O3B    SING N N 66 
RGT O2B   HO2B   SING N N 67 
RGT PG    O3B    SING N N 68 
RGT O3G   PG     DOUB N N 69 
RGT PG    O1G    SING N N 70 
RGT PG    O2G    SING N N 71 
RGT O1G   HO1G   SING N N 72 
RGT O2G   HO2G   SING N N 73 
# 
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 
RGT SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(nc(nc12)N)OC3OC(C(O)C3O)COP(=O)(O)O)C(O)C4O 
RGT InChI            InChI                1.02b 
;InChI=1/C15H25N5O21P4/c16-15-18-11-6(12(19-15)39-14-10(24)8(22)5(38-14)1-35-42(25,26)27)17-3-20(11)13-9(23)7(21)4(37-13)2-36-44(31,32)41-45(33,34)40-43(28,29)30/h3-5,7-10,13-14,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,16,18,19)(H2,25,26,27)(H2,28,29,30)/t4-,5-,7-,8-,9-,10-,13-,14+/m1/s1/f/h25-26,28-29,31,33H,16H2
;
RGT InChIKey         InChI                1.02b CZRRKFZDNKXXKR-WDBQAHFFDT 
RGT SMILES_CANONICAL CACTVS               3.341 Nc1nc(O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3ncn([C@@H]4O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]4O)c3n1 
RGT SMILES           CACTVS               3.341 Nc1nc(O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3ncn([CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]4O)c3n1 
RGT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)nc(nc2O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N 
RGT SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)nc(nc2OC4C(C(C(O4)COP(=O)(O)O)O)O)N 
# 
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 
RGT "SYSTEMATIC NAME" ACDLabs              10.04 "2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-yl 5-O-phosphono-beta-D-ribofuranoside"                                         
RGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-[2-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate" 
# 
