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                   2012-01-05
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_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       Corina
_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  ?  ?  ?  -5.806  -2.255   0.342  PG      102   1  
102  S1G     S1G   S  0  1  N  N  N  ?  ?  ?  -7.575  -1.701   0.150  S1G     102   2  
102  O2G     O2G   O  0  1  N  N  N  ?  ?  ?  -5.683  -3.224   1.622  O2G     102   3  
102  O3G     O3G   O  0  1  N  N  N  ?  ?  ?  -5.346  -3.052  -0.979  O3G     102   4  
102  O3B     O3B   O  0  1  N  N  N  ?  ?  ?  -4.860  -0.969   0.550  O3B     102   5  
102  PB      PB    P  0  1  N  N  N  ?  ?  ?  -4.537   0.336  -0.335  PB      102   6  
102  O1B     O1B   O  0  1  N  N  N  ?  ?  ?  -4.425  -0.049  -1.760  O1B     102   7  
102  O2B     O2B   O  0  1  N  N  N  ?  ?  ?  -5.723   1.410  -0.161  O2B     102   8  
102  O3A     O3A   O  0  1  N  N  N  ?  ?  ?  -3.148   0.987   0.155  O3A     102   9  
102  PA      PA    P  0  1  N  N  N  ?  ?  ?  -2.137   2.070  -0.474  PA      102  10  
102  O1A     O1A   O  0  1  N  N  N  ?  ?  ?  -2.009   1.839  -1.930  O1A     102  11  
102  O2A     O2A   O  0  1  N  N  N  ?  ?  ?  -2.710   3.553  -0.215  O2A     102  12  
102  "O5'"   O5*   O  0  1  N  N  N  ?  ?  ?  -0.692   1.924   0.222  "O5'"   102  13  
102  "C5'"   C5*   C  0  1  N  N  N  ?  ?  ?   0.451   2.676  -0.192  "C5'"   102  14  
102  "C4'"   C4*   C  0  1  N  N  N  ?  ?  ?   1.652   2.295   0.675  "C4'"   102  15  
102  "O4'"   O4*   O  0  1  N  N  N  ?  ?  ?   2.023   0.935   0.422  "O4'"   102  16  
102  "C3'"   C3*   C  0  1  N  N  N  ?  ?  ?   2.862   3.183   0.312  "C3'"   102  17  
102  "O3'"   O3*   O  0  1  N  N  N  ?  ?  ?   3.027   4.232   1.268  "O3'"   102  18  
102  "C2'"   C2*   C  0  1  N  N  N  ?  ?  ?   4.043   2.177   0.385  "C2'"   102  19  
102  "O2'"   O2*   O  0  1  N  N  N  ?  ?  ?   4.512   2.031   1.727  "O2'"   102  20  
102  "C1'"   C1*   C  0  1  N  N  N  ?  ?  ?   3.356   0.880  -0.111  "C1'"   102  21  
102  N9      N9    N  0  1  Y  N  N  ?  ?  ?   4.061  -0.297   0.403  N9      102  22  
102  C8      C8    C  0  1  Y  N  N  ?  ?  ?   3.776  -0.969   1.556  C8      102  23  
102  N7      N7    N  0  1  Y  N  N  ?  ?  ?   4.601  -1.964   1.702  N7      102  24  
102  C5      C5    C  0  1  Y  N  N  ?  ?  ?   5.462  -1.990   0.655  C5      102  25  
102  C6      C6    C  0  1  Y  N  N  ?  ?  ?   6.543  -2.826   0.289  C6      102  26  
102  O6      O6    O  0  1  N  N  N  ?  ?  ?   6.872  -3.766   0.992  O6      102  27  
102  N1      N1    N  0  1  Y  N  N  ?  ?  ?   7.203  -2.555  -0.859  N1      102  28  
102  C2      C2    C  0  1  Y  N  N  ?  ?  ?   6.827  -1.502  -1.637  C2      102  29  
102  N2      N2    N  0  1  N  N  N  ?  ?  ?   7.516  -1.252  -2.798  N2      102  30  
102  N3      N3    N  0  1  Y  N  N  ?  ?  ?   5.825  -0.718  -1.309  N3      102  31  
102  C4      C4    C  0  1  Y  N  N  ?  ?  ?   5.121  -0.927  -0.190  C4      102  32  
102  HOG2    2HOG  H  0  0  N  N  N  ?  ?  ?  -6.228  -4.021   1.566  HOG2    102  33  
102  HOG3    3HOG  H  0  0  N  N  N  ?  ?  ?  -4.434  -3.371  -0.949  HOG3    102  34  
102  HOB2    2HOB  H  0  0  N  N  N  ?  ?  ?  -5.853   1.708   0.750  HOB2    102  35  
102  HOA2    2HOA  H  0  0  N  N  N  ?  ?  ?  -2.820   3.774   0.720  HOA2    102  36  
102  "H5'1"  1H5*  H  0  0  N  N  N  ?  ?  ?   0.672   2.455  -1.237  "H5'1"  102  37  
102  "H5'2"  2H5*  H  0  0  N  N  N  ?  ?  ?   0.245   3.740  -0.082  "H5'2"  102  38  
102  "H4'"   H4*   H  0  1  N  N  N  ?  ?  ?   1.403   2.421   1.728  "H4'"   102  39  
102  "H3'"   H3*   H  0  1  N  N  N  ?  ?  ?   2.757   3.590  -0.694  "H3'"   102  40  
102  "HO3'"  *HO3  H  0  0  N  N  N  ?  ?  ?   3.775   4.818   1.084  "HO3'"  102  41  
102  "H2'"   H2*   H  0  1  N  N  N  ?  ?  ?   4.853   2.473  -0.282  "H2'"   102  42  
102  "HO2'"  *HO2  H  0  0  N  N  N  ?  ?  ?   4.853   2.848   2.116  "HO2'"  102  43  
102  "H1'"   H1*   H  0  1  N  N  N  ?  ?  ?   3.327   0.860  -1.200  "H1'"   102  44  
102  H8      H8    H  0  1  N  N  N  ?  ?  ?   2.984  -0.713   2.244  H8      102  45  
102  HN1     HN1   H  0  1  N  N  N  ?  ?  ?   7.949  -3.114  -1.130  HN1     102  46  
102  HN21    1HN2  H  0  0  N  N  N  ?  ?  ?   8.258  -1.821  -3.053  HN21    102  47  
102  HN22    2HN2  H  0  0  N  N  N  ?  ?  ?   7.260  -0.505  -3.362  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  InChI             InChI                 1.03   "InChI=1S/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)"  
102  InChIKey          InChI                 1.03   XOFLBQFBSOEHOG-UHFFFAOYSA-N  
102  SMILES_CANONICAL  CACTVS                3.385  "NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)C(O)C3O"  
102  SMILES            CACTVS                3.385  "NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)C(O)C3O"  
102  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N"  
102  SMILES            "OpenEye OEToolkits"  1.7.5  "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"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
102  "Create component"    1999-08-17  RCSB  
102  "Modify descriptor"   2011-06-04  RCSB  
102  "Obsolete component"  2011-12-12  RCSB  
102  "Modify descriptor"   2012-01-05  RCSB  
102  "Modify coordinates"  2012-01-05  RCSB  
##
