data_GH3
# 
_chem_comp.id                                    GH3 
_chem_comp.name                                  "3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H16 N5 O13 P3" 
_chem_comp.mon_nstd_parent_comp_id               G 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-24 
_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                        507.181 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     GH3 
_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        1N1H 
_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 
GH3 PG     PG   P 0 1 N N N -8.639  97.986 28.747 -6.373 -1.776 0.119  PG     GH3 1  
GH3 O1G    O1G  O 0 1 N N N -10.054 98.501 28.784 -5.591 -2.096 -1.096 O1G    GH3 2  
GH3 O2G    O2G  O 0 1 N N N -8.298  97.205 29.960 -6.885 -3.141 0.802  O2G    GH3 3  
GH3 O3G    O3G  O 0 1 N N N -7.723  99.251 28.620 -7.641 -0.869 -0.282 O3G    GH3 4  
GH3 O3B    O3B  O 0 1 N N N -8.467  97.141 27.288 -5.444 -0.971 1.159  O3B    GH3 5  
GH3 PB     PB   P 0 1 N N R -7.796  95.643 27.104 -4.656 0.147  0.309  PB     GH3 6  
GH3 O1B    O1B  O 0 1 N N N -6.357  95.895 27.092 -4.233 -0.427 -0.988 O1B    GH3 7  
GH3 O2B    O2B  O 0 1 N N N -8.168  94.783 28.196 -5.625 1.406  0.050  O2B    GH3 8  
GH3 O3A    O3A  O 0 1 N N N -8.173  94.895 25.773 -3.358 0.629  1.131  O3A    GH3 9  
GH3 PA     PA   P 0 1 N N S -8.184  95.435 24.199 -2.417 1.421  0.092  PA     GH3 10 
GH3 O1A    O1A  O 0 1 N N N -9.271  94.661 23.555 -2.424 0.722  -1.212 O1A    GH3 11 
GH3 O2A    O2A  O 0 1 N N N -8.198  96.917 24.136 -2.973 2.920  -0.100 O2A    GH3 12 
GH3 "O5'"  O5*  O 0 1 N N N -6.882  94.929 23.502 -0.913 1.476  0.664  "O5'"  GH3 13 
GH3 "C5'"  C5*  C 0 1 N N N -5.536  95.352 23.686 -0.108 2.082  -0.349 "C5'"  GH3 14 
GH3 "C4'"  C4*  C 0 1 N N S -4.770  94.433 22.755 1.342  2.165  0.134  "C4'"  GH3 15 
GH3 "O4'"  O4*  O 0 1 N N N -4.279  93.150 23.308 1.903  0.841  0.270  "O4'"  GH3 16 
GH3 "C3'"  C3*  C 0 1 N N N -5.550  94.115 21.447 2.225  2.861  -0.926 "C3'"  GH3 17 
GH3 "C2'"  C2*  C 0 1 N N R -4.953  92.754 21.013 3.568  2.097  -0.856 "C2'"  GH3 18 
GH3 "O2'"  O2*  O 0 1 N N N -3.833  92.817 20.062 4.627  2.981  -0.482 "O2'"  GH3 19 
GH3 "C1'"  C1*  C 0 1 N N R -4.630  92.112 22.362 3.334  1.029  0.235  "C1'"  GH3 20 
GH3 N9     N9   N 0 1 Y N N -5.732  91.351 22.974 4.004  -0.223 -0.125 N9     GH3 21 
GH3 C8     C8   C 0 1 Y N N -6.802  91.723 23.741 3.445  -1.276 -0.789 C8     GH3 22 
GH3 N7     N7   N 0 1 Y N N -7.611  90.778 24.137 4.326  -2.221 -0.940 N7     GH3 23 
GH3 C5     C5   C 0 1 Y N N -7.036  89.655 23.577 5.500  -1.833 -0.383 C5     GH3 24 
GH3 C6     C6   C 0 1 N N N -7.398  88.255 23.622 6.773  -2.434 -0.249 C6     GH3 25 
GH3 O6     O6   O 0 1 N N N -8.345  87.709 24.165 6.987  -3.550 -0.693 O6     GH3 26 
GH3 N1     N1   N 0 1 N N N -6.513  87.439 22.904 7.748  -1.740 0.378  N1     GH3 27 
GH3 C2     C2   C 0 1 N N N -5.372  87.916 22.216 7.496  -0.496 0.875  C2     GH3 28 
GH3 N2     N2   N 0 1 N N N -4.589  87.059 21.566 8.504  0.184  1.512  N2     GH3 29 
GH3 N3     N3   N 0 1 N N N -5.038  89.212 22.184 6.318  0.074  0.757  N3     GH3 30 
GH3 C4     C4   C 0 1 Y N N -5.882  90.026 22.874 5.306  -0.551 0.144  C4     GH3 31 
GH3 HOG2   2HOG H 0 0 N N N -8.225  96.285 29.735 -7.436 -3.592 0.148  HOG2   GH3 32 
GH3 HOG3   3HOG H 0 0 N N N -7.538  99.596 29.485 -8.122 -0.684 0.536  HOG3   GH3 33 
GH3 HOB2   2HOB H 0 0 N N N -8.250  93.890 27.883 -5.876 1.749  0.918  HOB2   GH3 34 
GH3 HOA2   2HOA H 0 0 N N N -8.201  97.272 25.017 -2.952 3.339  0.771  HOA2   GH3 35 
GH3 "H5'"  1H5* H 0 1 N N N -5.200  95.290 24.732 -0.480 3.086  -0.556 "H5'"  GH3 36 
GH3 "H5''" 2H5* H 0 0 N N N -5.400  96.410 23.419 -0.155 1.483  -1.258 "H5''" GH3 37 
GH3 "H4'"  H4*  H 0 1 N N N -3.878  95.047 22.561 1.395  2.699  1.082  "H4'"  GH3 38 
GH3 "H3'2" 2H3* H 0 0 N N N -5.446  94.897 20.680 1.780  2.765  -1.916 "H3'2" GH3 39 
GH3 "H3'"  H3*  H 0 1 N N N -6.633  94.047 21.625 2.370  3.911  -0.672 "H3'"  GH3 40 
GH3 "H2'"  H2*  H 0 1 N N N -5.648  92.160 20.402 3.788  1.623  -1.813 "H2'"  GH3 41 
GH3 "HO2'" *HO2 H 0 0 N N N -4.171  92.831 19.174 4.683  3.657  -1.171 "HO2'" GH3 42 
GH3 "H1'"  H1*  H 0 1 N N N -3.814  91.406 22.150 3.694  1.387  1.200  "H1'"  GH3 43 
GH3 H8     H8   H 0 1 N N N -6.970  92.756 24.008 2.424  -1.318 -1.138 H8     GH3 44 
GH3 HN1    HN1  H 0 1 N N N -6.700  86.457 22.876 8.629  -2.132 0.482  HN1    GH3 45 
GH3 HN21   1HN2 H 0 0 N N N -4.733  86.071 21.513 8.341  1.071  1.868  HN21   GH3 46 
GH3 HN22   2HN2 H 0 0 N N N -3.834  87.556 21.138 9.378  -0.225 1.611  HN22   GH3 47 
# 
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 
GH3 PG    O1G    DOUB N N 1  
GH3 PG    O2G    SING N N 2  
GH3 PG    O3G    SING N N 3  
GH3 PG    O3B    SING N N 4  
GH3 O2G   HOG2   SING N N 5  
GH3 O3G   HOG3   SING N N 6  
GH3 O3B   PB     SING N N 7  
GH3 PB    O1B    DOUB N N 8  
GH3 PB    O2B    SING N N 9  
GH3 PB    O3A    SING N N 10 
GH3 O2B   HOB2   SING N N 11 
GH3 O3A   PA     SING N N 12 
GH3 PA    O1A    DOUB N N 13 
GH3 PA    O2A    SING N N 14 
GH3 PA    "O5'"  SING N N 15 
GH3 O2A   HOA2   SING N N 16 
GH3 "O5'" "C5'"  SING N N 17 
GH3 "C5'" "C4'"  SING N N 18 
GH3 "C5'" "H5'"  SING N N 19 
GH3 "C5'" "H5''" SING N N 20 
GH3 "C4'" "O4'"  SING N N 21 
GH3 "C4'" "C3'"  SING N N 22 
GH3 "C4'" "H4'"  SING N N 23 
GH3 "O4'" "C1'"  SING N N 24 
GH3 "C3'" "C2'"  SING N N 25 
GH3 "C3'" "H3'2" SING N N 26 
GH3 "C3'" "H3'"  SING N N 27 
GH3 "C2'" "O2'"  SING N N 28 
GH3 "C2'" "C1'"  SING N N 29 
GH3 "C2'" "H2'"  SING N N 30 
GH3 "O2'" "HO2'" SING N N 31 
GH3 "C1'" N9     SING N N 32 
GH3 "C1'" "H1'"  SING N N 33 
GH3 N9    C8     SING Y N 34 
GH3 N9    C4     SING Y N 35 
GH3 C8    N7     DOUB Y N 36 
GH3 C8    H8     SING N N 37 
GH3 N7    C5     SING Y N 38 
GH3 C5    C6     SING N N 39 
GH3 C5    C4     DOUB Y N 40 
GH3 C6    O6     DOUB N N 41 
GH3 C6    N1     SING N N 42 
GH3 N1    C2     SING N N 43 
GH3 N1    HN1    SING N N 44 
GH3 C2    N2     SING N N 45 
GH3 C2    N3     DOUB N N 46 
GH3 N2    HN21   SING N N 47 
GH3 N2    HN22   SING N N 48 
GH3 N3    C4     SING N N 49 
# 
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 
GH3 SMILES           ACDLabs              10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3" 
GH3 InChI            InChI                1.02b 
"InChI=1/C10H16N5O13P3/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1/f/h14,18-19,21,23H,11H2" 
GH3 InChIKey         InChI                1.02b QGYIFQKZZSSUCR-YTVMXEGLDC 
GH3 SMILES_CANONICAL CACTVS               3.341 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]3O" 
GH3 SMILES           CACTVS               3.341 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O" 
GH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N" 
GH3 SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3C(CC(O3)COP(=O)(O)OP(=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 
GH3 "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-deoxyguanosine 5'-(tetrahydrogen triphosphate)
;
GH3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" 
# 
