data_102
# 
_chem_comp.id                                    102 
_chem_comp.name                                  "GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N5 O13 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               G 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-17 
_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                        539.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     102 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
102 PG     PG   P 0 1 N N N ? ? ? 7.023  0.649  -0.627 PG     102 1  
102 S1G    S1G  S 0 1 N N N ? ? ? 6.867  -1.167 -1.014 S1G    102 2  
102 O2G    O2G  O 0 1 N N N ? ? ? 8.122  1.312  -1.598 O2G    102 3  
102 O3G    O3G  O 0 1 N N N ? ? ? 7.480  0.833  0.906  O3G    102 4  
102 O3B    O3B  O 0 1 N N N ? ? ? 5.602  1.370  -0.854 O3B    102 5  
102 PB     PB   P 0 1 N N N ? ? ? 4.555  0.661  0.144  PB     102 6  
102 O1B    O1B  O 0 1 N N N ? ? ? 4.809  -0.797 0.169  O1B    102 7  
102 O2B    O2B  O 0 1 N N N ? ? ? 4.734  1.263  1.626  O2B    102 8  
102 O3A    O3A  O 0 1 N N N ? ? ? 3.054  0.935  -0.370 O3A    102 9  
102 PA     PA   P 0 1 N N N ? ? ? 2.100  -0.103 0.407  PA     102 10 
102 O1A    O1A  O 0 1 N N N ? ? ? 2.772  -1.418 0.499  O1A    102 11 
102 O2A    O2A  O 0 1 N N N ? ? ? 1.799  0.451  1.889  O2A    102 12 
102 "O5'"  O5*  O 0 1 N N N ? ? ? 0.714  -0.263 -0.397 "O5'"  102 13 
102 "C5'"  C5*  C 0 1 N N N ? ? ? -0.036 -1.279 0.272  "C5'"  102 14 
102 "C4'"  C4*  C 0 1 N N N ? ? ? -1.372 -1.482 -0.446 "C4'"  102 15 
102 "O4'"  O4*  O 0 1 N N N ? ? ? -2.197 -0.304 -0.316 "O4'"  102 16 
102 "C3'"  C3*  C 0 1 N N N ? ? ? -2.182 -2.608 0.233  "C3'"  102 17 
102 "O3'"  O3*  O 0 1 N N N ? ? ? -1.779 -2.762 1.596  "O3'"  102 18 
102 "C2'"  C2*  C 0 1 N N N ? ? ? -3.645 -2.119 0.153  "C2'"  102 19 
102 "O2'"  O2*  O 0 1 N N N ? ? ? -4.191 -1.956 1.464  "O2'"  102 20 
102 "C1'"  C1*  C 0 1 N N N ? ? ? -3.546 -0.755 -0.565 "C1'"  102 21 
102 N9     N9   N 0 1 Y N N ? ? ? -4.513 0.190  0.000  N9     102 22 
102 C8     C8   C 0 1 Y N N ? ? ? -4.283 1.066  1.021  C8     102 23 
102 N7     N7   N 0 1 Y N N ? ? ? -5.361 1.752  1.264  N7     102 24 
102 C5     C5   C 0 1 Y N N ? ? ? -6.344 1.359  0.418  C5     102 25 
102 C6     C6   C 0 1 Y N N ? ? ? -7.692 1.744  0.227  C6     102 26 
102 O6     O6   O 0 1 N N N ? ? ? -8.197 2.613  0.917  O6     102 27 
102 N1     N1   N 0 1 Y N N ? ? ? -8.404 1.127  -0.742 N1     102 28 
102 C2     C2   C 0 1 Y N N ? ? ? -7.830 0.153  -1.503 C2     102 29 
102 N2     N2   N 0 1 N N N ? ? ? -8.579 -0.460 -2.476 N2     102 30 
102 N3     N3   N 0 1 Y N N ? ? ? -6.579 -0.214 -1.336 N3     102 31 
102 C4     C4   C 0 1 Y N N ? ? ? -5.811 0.356  -0.399 C4     102 32 
102 HOG2   2HOG H 0 0 N N N ? ? ? 8.957  0.853  -1.431 HOG2   102 33 
102 HOG3   3HOG H 0 0 N N N ? ? ? 7.548  1.785  1.065  HOG3   102 34 
102 HOB2   2HOB H 0 0 N N N ? ? ? 4.561  2.212  1.565  HOB2   102 35 
102 HOA2   2HOA H 0 0 N N N ? ? ? 1.361  1.307  1.784  HOA2   102 36 
102 "H5'1" 1H5* H 0 0 N N N ? ? ? -0.221 -0.975 1.302  "H5'1" 102 37 
102 "H5'2" 2H5* H 0 0 N N N ? ? ? 0.526  -2.212 0.263  "H5'2" 102 38 
102 "H4'"  H4*  H 0 1 N N N ? ? ? -1.205 -1.714 -1.498 "H4'"  102 39 
102 "H3'"  H3*  H 0 1 N N N ? ? ? -2.061 -3.546 -0.308 "H3'"  102 40 
102 "HO3'" *HO3 H 0 0 N N N ? ? ? -2.316 -3.476 1.967  "HO3'" 102 41 
102 "H2'"  H2*  H 0 1 N N N ? ? ? -4.249 -2.815 -0.429 "H2'"  102 42 
102 "HO2'" *HO2 H 0 0 N N N ? ? ? -4.171 -2.826 1.885  "HO2'" 102 43 
102 "H1'"  H1*  H 0 1 N N N ? ? ? -3.715 -0.875 -1.635 "H1'"  102 44 
102 H8     H8   H 0 1 N N N ? ? ? -3.346 1.174  1.547  H8     102 45 
102 HN1    HN1  H 0 1 N N N ? ? ? -9.330 1.374  -0.892 HN1    102 46 
102 HN21   1HN2 H 0 0 N N N ? ? ? -8.184 -1.152 -3.028 HN21   102 47 
102 HN22   2HN2 H 0 0 N N N ? ? ? -9.505 -0.203 -2.609 HN22   102 48 
# 
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 
102 PG    S1G    DOUB N N 1  
102 PG    O2G    SING N N 2  
102 PG    O3G    SING N N 3  
102 PG    O3B    SING N N 4  
102 O2G   HOG2   SING N N 5  
102 O3G   HOG3   SING N N 6  
102 O3B   PB     SING N N 7  
102 PB    O1B    DOUB N N 8  
102 PB    O2B    SING N N 9  
102 PB    O3A    SING N N 10 
102 O2B   HOB2   SING N N 11 
102 O3A   PA     SING N N 12 
102 PA    O1A    DOUB N N 13 
102 PA    O2A    SING N N 14 
102 PA    "O5'"  SING N N 15 
102 O2A   HOA2   SING N N 16 
102 "O5'" "C5'"  SING N N 17 
102 "C5'" "C4'"  SING N N 18 
102 "C5'" "H5'1" SING N N 19 
102 "C5'" "H5'2" SING N N 20 
102 "C4'" "O4'"  SING N N 21 
102 "C4'" "C3'"  SING N N 22 
102 "C4'" "H4'"  SING N N 23 
102 "O4'" "C1'"  SING N N 24 
102 "C3'" "O3'"  SING N N 25 
102 "C3'" "C2'"  SING N N 26 
102 "C3'" "H3'"  SING N N 27 
102 "O3'" "HO3'" SING N N 28 
102 "C2'" "O2'"  SING N N 29 
102 "C2'" "C1'"  SING N N 30 
102 "C2'" "H2'"  SING N N 31 
102 "O2'" "HO2'" SING N N 32 
102 "C1'" N9     SING N N 33 
102 "C1'" "H1'"  SING N N 34 
102 N9    C8     SING Y N 35 
102 N9    C4     SING Y N 36 
102 C8    N7     DOUB Y N 37 
102 C8    H8     SING N N 38 
102 N7    C5     SING Y N 39 
102 C5    C6     SING Y N 40 
102 C5    C4     DOUB Y N 41 
102 C6    O6     DOUB N N 42 
102 C6    N1     SING Y N 43 
102 N1    C2     SING Y N 44 
102 N1    HN1    SING N N 45 
102 C2    N2     SING N N 46 
102 C2    N3     DOUB Y N 47 
102 N2    HN21   SING N N 48 
102 N2    HN22   SING N N 49 
102 N3    C4     SING Y N 50 
# 
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 
102 SMILES           CACTVS               2.87  NC1=Nc2[n](cnc2C(=O)N1)C3OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C3O 
102 SMILES_CANONICAL CACTVS               2.87  NC1=Nc2[n](cnc2C(=O)N1)C3OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C3O 
102 INCHI            InChi                1     
InChI=1/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5+,6+,9-/m0/s1 
102 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(=S)(O)O)O)O)N=C(NC2=O)N 
102 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N 
# 
_pdbx_chem_comp_identifier.comp_id           102 
_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        "[[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate" 
# 
