data_PGP
# 
_chem_comp.id                                    PGP 
_chem_comp.name                                  "GUANOSINE-3',5'-DIPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N5 O11 P2" 
_chem_comp.mon_nstd_parent_comp_id               G 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        443.201 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     PGP 
_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        1DUH 
_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 
PGP P1     P1   P 0 1 N N N -2.803 49.524 -53.258 3.086  0.369  2.531  P1     PGP 1  
PGP O4P    O4P  O 0 1 N N N -3.723 50.673 -53.021 2.155  0.664  3.643  O4P    PGP 2  
PGP O5P    O5P  O 0 1 N N N -3.269 48.351 -54.060 4.395  -0.370 3.109  O5P    PGP 3  
PGP O6P    O6P  O 0 1 N N N -1.490 50.084 -53.965 3.519  1.744  1.814  O6P    PGP 4  
PGP P      P    P 0 1 N N N -5.204 45.297 -51.725 -2.618 -0.217 4.131  P      PGP 5  
PGP OP1    O1P  O 0 1 N N N -5.113 44.655 -53.065 -2.863 1.229  3.943  OP1    PGP 6  
PGP OP2    O2P  O 0 1 N N N -6.093 46.473 -51.525 -4.010 -0.961 4.447  OP2    PGP 7  
PGP OP3    O3P  O 0 1 N Y N -5.687 44.234 -50.621 -1.602 -0.433 5.362  OP3    PGP 8  
PGP "O5'"  O5*  O 0 1 N N N -3.724 45.688 -51.277 -1.973 -0.831 2.790  "O5'"  PGP 9  
PGP "C5'"  C5*  C 0 1 N N N -3.502 46.584 -50.186 -0.746 -0.133 2.564  "C5'"  PGP 10 
PGP "C4'"  C4*  C 0 1 N N R -2.120 47.191 -50.278 -0.079 -0.671 1.297  "C4'"  PGP 11 
PGP "O4'"  O4*  O 0 1 N N N -1.105 46.202 -49.966 -0.929 -0.453 0.150  "O4'"  PGP 12 
PGP "C3'"  C3*  C 0 1 N N S -1.743 47.720 -51.651 1.210  0.120  0.988  "C3'"  PGP 13 
PGP "O3'"  O3*  O 0 1 N N N -2.277 49.038 -51.813 2.357  -0.588 1.461  "O3'"  PGP 14 
PGP "C2'"  C2*  C 0 1 N N R -0.213 47.688 -51.602 1.231  0.217  -0.555 "C2'"  PGP 15 
PGP "O2'"  O2*  O 0 1 N N N 0.351  48.815 -50.948 2.393  -0.425 -1.082 "O2'"  PGP 16 
PGP "C1'"  C1*  C 0 1 N N R 0.046  46.434 -50.759 -0.051 -0.524 -0.993 "C1'"  PGP 17 
PGP N9     N9   N 0 1 Y N N 0.321  45.211 -51.509 -0.659 0.145  -2.145 N9     PGP 18 
PGP C8     C8   C 0 1 Y N N -0.600 44.286 -51.941 -1.568 1.162  -2.101 C8     PGP 19 
PGP N7     N7   N 0 1 Y N N -0.056 43.266 -52.546 -1.894 1.516  -3.309 N7     PGP 20 
PGP C5     C5   C 0 1 Y N N 1.306  43.537 -52.523 -1.216 0.750  -4.199 C5     PGP 21 
PGP C6     C6   C 0 1 N N N 2.402  42.778 -53.017 -1.172 0.687  -5.611 C6     PGP 22 
PGP O6     O6   O 0 1 N N N 2.379  41.696 -53.605 -1.849 1.438  -6.292 O6     PGP 23 
PGP N1     N1   N 0 1 N N N 3.621  43.403 -52.766 -0.356 -0.222 -6.188 N1     PGP 24 
PGP C2     C2   C 0 1 N N N 3.769  44.607 -52.127 0.392  -1.061 -5.417 C2     PGP 25 
PGP N2     N2   N 0 1 N N N 5.036  45.041 -51.967 1.208  -1.979 -6.030 N2     PGP 26 
PGP N3     N3   N 0 1 N N N 2.749  45.335 -51.670 0.360  -1.012 -4.104 N3     PGP 27 
PGP C4     C4   C 0 1 Y N N 1.557  44.737 -51.897 -0.419 -0.134 -3.463 C4     PGP 28 
PGP HOP5   5HOP H 0 0 N N N -2.682 47.618 -54.211 4.800  0.235  3.744  HOP5   PGP 29 
PGP HOP6   6HOP H 0 0 N N N -0.903 49.351 -54.116 4.123  1.507  1.098  HOP6   PGP 30 
PGP HOP2   2HOP H 0 0 N N N -6.151 46.882 -50.669 -4.362 -0.565 5.256  HOP2   PGP 31 
PGP HOP3   3HOP H 0 0 N N N -5.745 44.643 -49.765 -1.469 -1.387 5.450  HOP3   PGP 32 
PGP "H5'"  1H5* H 0 1 N N N -4.295 47.364 -50.121 -0.082 -0.281 3.416  "H5'"  PGP 33 
PGP "H5''" 2H5* H 0 0 N N N -3.674 46.090 -49.201 -0.951 0.930  2.444  "H5''" PGP 34 
PGP "H4'"  H4*  H 0 1 N N N -2.159 48.038 -49.553 0.143  -1.732 1.408  "H4'"  PGP 35 
PGP "H3'"  H3*  H 0 1 N N N -2.140 47.139 -52.516 1.165  1.113  1.434  "H3'"  PGP 36 
PGP "H2'"  H2*  H 0 1 N N N 0.238  47.691 -52.621 1.195  1.259  -0.872 "H2'"  PGP 37 
PGP "HO2'" *HO2 H 0 0 N N N 1.300  48.795 -50.917 2.352  -0.332 -2.043 "HO2'" PGP 38 
PGP "H1'"  H1*  H 0 1 N N N 0.969  46.647 -50.172 0.175  -1.562 -1.235 "H1'"  PGP 39 
PGP H8     H8   H 0 1 N N N -1.693 44.356 -51.811 -1.958 1.607  -1.197 H8     PGP 40 
PGP HN1    HN1  H 0 1 N N N 4.475  42.940 -53.075 -0.308 -0.284 -7.155 HN1    PGP 41 
PGP HN21   1HN2 H 0 0 N N N 5.146  45.936 -51.491 1.750  -2.579 -5.495 HN21   PGP 42 
PGP HN22   2HN2 H 0 0 N N N 5.508  45.068 -52.870 1.240  -2.029 -6.998 HN22   PGP 43 
# 
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 
PGP P1    O4P    DOUB N N 1  
PGP P1    O5P    SING N N 2  
PGP P1    O6P    SING N N 3  
PGP P1    "O3'"  SING N N 4  
PGP O5P   HOP5   SING N N 5  
PGP O6P   HOP6   SING N N 6  
PGP P     OP1    DOUB N N 7  
PGP P     OP2    SING N N 8  
PGP P     OP3    SING N N 9  
PGP P     "O5'"  SING N N 10 
PGP OP2   HOP2   SING N N 11 
PGP OP3   HOP3   SING N N 12 
PGP "O5'" "C5'"  SING N N 13 
PGP "C5'" "C4'"  SING N N 14 
PGP "C5'" "H5'"  SING N N 15 
PGP "C5'" "H5''" SING N N 16 
PGP "C4'" "O4'"  SING N N 17 
PGP "C4'" "C3'"  SING N N 18 
PGP "C4'" "H4'"  SING N N 19 
PGP "O4'" "C1'"  SING N N 20 
PGP "C3'" "O3'"  SING N N 21 
PGP "C3'" "C2'"  SING N N 22 
PGP "C3'" "H3'"  SING N N 23 
PGP "C2'" "O2'"  SING N N 24 
PGP "C2'" "C1'"  SING N N 25 
PGP "C2'" "H2'"  SING N N 26 
PGP "O2'" "HO2'" SING N N 27 
PGP "C1'" N9     SING N N 28 
PGP "C1'" "H1'"  SING N N 29 
PGP N9    C8     SING Y N 30 
PGP N9    C4     SING Y N 31 
PGP C8    N7     DOUB Y N 32 
PGP C8    H8     SING N N 33 
PGP N7    C5     SING Y N 34 
PGP C5    C6     SING N N 35 
PGP C5    C4     DOUB Y N 36 
PGP C6    O6     DOUB N N 37 
PGP C6    N1     SING N N 38 
PGP N1    C2     SING N N 39 
PGP N1    HN1    SING N N 40 
PGP C2    N2     SING N N 41 
PGP C2    N3     DOUB N N 42 
PGP N2    HN21   SING N N 43 
PGP N2    HN22   SING N N 44 
PGP N3    C4     SING N N 45 
# 
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 
PGP SMILES           ACDLabs              10.04 "O=C1c2ncn(c2N=C(N)N1)C3OC(C(OP(=O)(O)O)C3O)COP(=O)(O)O" 
PGP InChI            InChI                1.02b 
"InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(26-28(21,22)23)3(25-9)1-24-27(18,19)20/h2-3,5-6,9,16H,1H2,(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h14,18-19,21-22H,11H2" 
PGP InChIKey         InChI                1.02b XYVNHPYNSPGYLI-FVXVDGFHDX 
PGP SMILES_CANONICAL CACTVS               3.341 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O" 
PGP SMILES           CACTVS               3.341 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O" 
PGP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N=C(NC2=O)N" 
PGP SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N=C(NC2=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 
PGP "SYSTEMATIC NAME" ACDLabs              10.04 
;guanosine 3',5'-bis(dihydrogen phosphate)
;
PGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate" 
# 
