data_PGS
# 
_chem_comp.id                                    PGS 
_chem_comp.name                                  
;2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N4 O10 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         SPG 
_chem_comp.formula_weight                        445.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PGS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KSZ 
_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 
PGS PA     PA   P 0 1 N N N -16.353 54.748 50.030 -5.938 -1.569 0.064  PA     PGS 1  
PGS O1A    O1A  O 0 1 N N N -16.366 55.621 48.856 -5.231 -2.436 -0.904 O1A    PGS 2  
PGS O2A    O2A  O 0 1 N N N -17.675 54.733 50.663 -6.541 -2.472 1.253  O2A    PGS 3  
PGS O3A    O3A  O 0 1 N N N -15.946 53.403 49.654 -7.137 -0.796 -0.683 O3A    PGS 4  
PGS "O5'"  O5*  O 0 1 N N N -15.303 55.308 51.056 -4.906 -0.496 0.676  "O5'"  PGS 5  
PGS "C5'"  C5*  C 0 1 N N N -15.477 55.136 52.349 -4.320 0.192  -0.431 "C5'"  PGS 6  
PGS "C4'"  C4*  C 0 1 N N R -14.207 54.911 52.821 -3.323 1.232  0.084  "C4'"  PGS 7  
PGS "O4'"  O4*  O 0 1 N N N -13.830 53.826 51.987 -2.202 0.576  0.700  "O4'"  PGS 8  
PGS "C3'"  C3*  C 0 1 N N S -13.313 56.132 52.747 -2.778 2.064  -1.093 "C3'"  PGS 9  
PGS "O3'"  O3*  O 0 1 N N N -12.428 56.111 53.870 -3.094 3.446  -0.917 "O3'"  PGS 10 
PGS "C2'"  C2*  C 0 1 N N R -12.436 55.553 51.660 -1.247 1.846  -1.038 "C2'"  PGS 11 
PGS "O2'"  O2*  O 0 1 N N N -11.061 55.939 51.698 -0.547 3.065  -1.298 "O2'"  PGS 12 
PGS "C1'"  C1*  C 0 1 N N R -12.470 54.039 51.826 -1.039 1.389  0.432  "C1'"  PGS 13 
PGS N9     N9   N 0 1 Y N N -12.108 53.508 50.591 0.186  0.596  0.560  N9     PGS 14 
PGS C8     C8   C 0 1 Y N N -12.928 53.017 49.570 0.287  -0.758 0.438  C8     PGS 15 
PGS N7     N7   N 0 1 Y N N -12.287 52.335 48.677 1.522  -1.129 0.611  N7     PGS 16 
PGS C5     C5   C 0 1 Y N N -10.952 52.372 49.107 2.290  -0.040 0.855  C5     PGS 17 
PGS C6     C6   C 0 1 Y N N -9.822  51.795 48.501 3.657  0.169  1.110  C6     PGS 18 
PGS S6     S6   S 0 1 N N N -9.722  50.988 46.878 4.782  -1.186 1.162  S6     PGS 19 
PGS P      P    P 0 1 N N N -8.830  49.391 46.610 5.367  -1.257 -0.874 P      PGS 20 
PGS O1P    O1P  O 0 1 N N N -9.890  48.405 46.228 4.177  -1.496 -1.721 O1P    PGS 21 
PGS O2P    O2P  O 0 1 N N N -8.144  49.013 47.893 6.047  0.142  -1.286 O2P    PGS 22 
PGS O3P    O3P  O 0 1 N N N -7.841  49.515 45.518 6.425  -2.452 -1.087 O3P    PGS 23 
PGS N1     N1   N 1 1 Y N N -8.673  52.014 49.241 4.080  1.414  1.311  N1     PGS 24 
PGS C2     C2   C 0 1 Y N N -8.631  52.759 50.393 3.245  2.435  1.273  C2     PGS 25 
PGS N3     N3   N 0 1 Y N N -9.704  53.321 50.957 1.958  2.287  1.038  N3     PGS 26 
PGS C4     C4   C 0 1 Y N N -10.828 53.075 50.261 1.443  1.081  0.820  C4     PGS 27 
PGS HOA2   2HOA H 0 0 N N N -17.666 54.166 51.425 -7.153 -3.100 0.844  HOA2   PGS 28 
PGS HOA3   3HOA H 0 0 N N N -15.937 52.836 50.416 -7.570 -0.243 -0.018 HOA3   PGS 29 
PGS "H5'1" 1H5* H 0 0 N N N -16.084 54.252 52.552 -5.101 0.690  -1.004 "H5'1" PGS 30 
PGS "H5'2" 2H5* H 0 0 N N N -15.877 55.969 52.906 -3.801 -0.524 -1.069 "H5'2" PGS 31 
PGS "H4'"  H4*  H 0 1 N N N -14.261 54.576 53.857 -3.811 1.887  0.806  "H4'"  PGS 32 
PGS "H3'"  H3*  H 0 1 N N N -13.758 57.104 52.585 -3.182 1.699  -2.037 "H3'"  PGS 33 
PGS "HO3'" *HO3 H 0 0 N N N -12.950 56.029 54.678 -2.704 3.919  -1.665 "HO3'" PGS 34 
PGS "H2'"  H2*  H 0 1 N N N -12.871 55.857 50.711 -0.938 1.067  -1.735 "H2'"  PGS 35 
PGS "HO2'" *HO2 H 0 0 N N N -10.574 55.156 51.418 -0.716 3.293  -2.222 "HO2'" PGS 36 
PGS "H1'"  H1*  H 0 1 N N N -11.858 53.695 52.663 -1.010 2.250  1.101  "H1'"  PGS 37 
PGS H8     H8   H 0 1 N N N -14.006 53.158 49.542 -0.537 -1.424 0.229  H8     PGS 38 
PGS HOP2   2HOP H 0 0 N N N -7.685  48.192 47.755 6.816  0.259  -0.712 HOP2   PGS 39 
PGS HOP3   3HOP H 0 0 N N N -7.382  48.694 45.380 6.665  -2.449 -2.024 HOP3   PGS 40 
PGS HN1    HN1  H 0 1 N N N -7.793  51.621 48.932 5.020  1.574  1.488  HN1    PGS 41 
PGS H2     H2   H 0 1 N N N -7.665  52.917 50.902 3.631  3.429  1.441  H2     PGS 42 
# 
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 
PGS PA    O1A    DOUB N N 1  
PGS PA    O2A    SING N N 2  
PGS PA    O3A    SING N N 3  
PGS PA    "O5'"  SING N N 4  
PGS O2A   HOA2   SING N N 5  
PGS O3A   HOA3   SING N N 6  
PGS "O5'" "C5'"  SING N N 7  
PGS "C5'" "C4'"  SING N N 8  
PGS "C5'" "H5'1" SING N N 9  
PGS "C5'" "H5'2" SING N N 10 
PGS "C4'" "O4'"  SING N N 11 
PGS "C4'" "C3'"  SING N N 12 
PGS "C4'" "H4'"  SING N N 13 
PGS "O4'" "C1'"  SING N N 14 
PGS "C3'" "O3'"  SING N N 15 
PGS "C3'" "C2'"  SING N N 16 
PGS "C3'" "H3'"  SING N N 17 
PGS "O3'" "HO3'" SING N N 18 
PGS "C2'" "O2'"  SING N N 19 
PGS "C2'" "C1'"  SING N N 20 
PGS "C2'" "H2'"  SING N N 21 
PGS "O2'" "HO2'" SING N N 22 
PGS "C1'" N9     SING N N 23 
PGS "C1'" "H1'"  SING N N 24 
PGS N9    C8     SING Y N 25 
PGS N9    C4     SING Y N 26 
PGS C8    N7     DOUB Y N 27 
PGS C8    H8     SING N N 28 
PGS N7    C5     SING Y N 29 
PGS C5    C6     SING Y N 30 
PGS C5    C4     DOUB Y N 31 
PGS C6    S6     SING N N 32 
PGS C6    N1     DOUB Y N 33 
PGS S6    P      SING N N 34 
PGS P     O1P    DOUB N N 35 
PGS P     O2P    SING N N 36 
PGS P     O3P    SING N N 37 
PGS O2P   HOP2   SING N N 38 
PGS O3P   HOP3   SING N N 39 
PGS N1    C2     SING Y N 40 
PGS N1    HN1    SING N N 41 
PGS C2    N3     DOUB Y N 42 
PGS C2    H2     SING N N 43 
PGS N3    C4     SING Y N 44 
# 
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 
PGS SMILES           ACDLabs              10.04 "O=P(O)(O)Sc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O"                                                                                                                             
PGS SMILES_CANONICAL CACTVS               3.341 "O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23"                                                                                                      
PGS SMILES           CACTVS               3.341 "O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23"                                                                                                             
PGS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)SP(=O)(O)O"                                                                                                     
PGS SMILES           "OpenEye OEToolkits" 1.5.0 "c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)SP(=O)(O)O"                                                                                                                       
PGS InChI            InChI                1.03  "InChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1" 
PGS InChIKey         InChI                1.03  NYBPOGVUIOPXHI-KQYNXXCUSA-O                                                                                                                                                         
# 
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 
PGS "SYSTEMATIC NAME" ACDLabs              10.04 "9-(5-O-phosphono-beta-D-ribofuranosyl)-6-(phosphonosulfanyl)-9H-purin-1-ium"                                
PGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-6-yl]sulfanylphosphonic 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 
PGS "Create component"  1999-07-08 RCSB 
PGS "Modify descriptor" 2011-06-04 RCSB 
# 
