data_8GT
# 
_chem_comp.id                                    8GT 
_chem_comp.name                                  "8-OXO-GUANOSINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N5 O15 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-16 
_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                        539.180 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8GT 
_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        1WUQ 
_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 
8GT PG     PG   P 0 1 N N N -29.367 -16.593 1.387  7.259  -0.723 -0.639 PG     8GT 1  
8GT O1G    O1G  O 0 1 N N N -29.932 -16.528 -0.003 7.472  -0.843 0.820  O1G    8GT 2  
8GT O2G    O2G  O 0 1 N N N -29.665 -15.358 2.191  8.367  -1.593 -1.417 O2G    8GT 3  
8GT O3G    O3G  O 0 1 N N N -27.861 -16.807 1.308  7.386  0.822  -1.075 O3G    8GT 4  
8GT O3B    O3B  O 0 1 N N N -30.046 -17.830 2.159  5.790  -1.267 -1.013 O3B    8GT 5  
8GT PB     PB   P 0 1 N N S -30.792 -19.142 1.570  4.774  -0.647 0.071  PB     8GT 6  
8GT O1B    O1B  O 0 1 N N N -29.929 -19.820 0.583  5.073  0.790  0.262  O1B    8GT 7  
8GT O2B    O2B  O 0 1 N N N -32.109 -18.776 1.018  4.946  -1.421 1.472  O2B    8GT 8  
8GT O3A    O3A  O 0 1 N N N -30.965 -20.079 2.838  3.261  -0.816 -0.453 O3A    8GT 9  
8GT PA     PA   P 0 1 N N R -31.507 -19.876 4.352  2.366  0.249  0.358  PA     8GT 10 
8GT O1A    O1A  O 0 1 N N N -31.846 -21.225 4.895  3.063  1.555  0.390  O1A    8GT 11 
8GT O2A    O2A  O 0 1 N N N -32.632 -18.891 4.311  2.139  -0.275 1.862  O2A    8GT 12 
8GT "O5'"  O5*  O 0 1 N N N -30.223 -19.256 5.061  0.942  0.419  -0.373 "O5'"  8GT 13 
8GT "C5'"  C5*  C 0 1 N N N -29.059 -20.025 5.396  0.244  1.457  0.320  "C5'"  8GT 14 
8GT "C4'"  C4*  C 0 1 N N R -28.095 -19.119 6.115  -1.126 1.670  -0.328 "C4'"  8GT 15 
8GT "O4'"  O4*  O 0 1 N N N -26.849 -19.798 6.507  -1.960 0.507  -0.133 "O4'"  8GT 16 
8GT "C3'"  C3*  C 0 1 N N S -27.640 -17.886 5.287  -1.882 2.820  0.374  "C3'"  8GT 17 
8GT "O3'"  O3*  O 0 1 N N N -28.062 -16.683 5.937  -1.743 4.035  -0.365 "O3'"  8GT 18 
8GT "C2'"  C2*  C 0 1 N N R -26.151 -18.074 5.239  -3.357 2.353  0.378  "C2'"  8GT 19 
8GT "O2'"  O2*  O 0 1 N N N -25.468 -16.821 5.185  -4.174 3.267  -0.356 "O2'"  8GT 20 
8GT "C1'"  C1*  C 0 1 N N R -25.895 -18.761 6.510  -3.314 0.975  -0.318 "C1'"  8GT 21 
8GT N9     N9   N 0 1 N N N -24.537 -19.280 6.683  -4.263 0.054  0.314  N9     8GT 22 
8GT C8     C8   C 0 1 N N N -23.764 -19.979 5.781  -4.204 -0.380 1.587  C8     8GT 23 
8GT N7     N7   N 0 1 N N N -22.572 -20.277 6.250  -5.236 -1.213 1.825  N7     8GT 24 
8GT C5     C5   C 0 1 N N N -22.575 -19.739 7.537  -5.985 -1.315 0.650  C5     8GT 25 
8GT C6     C6   C 0 1 N N N -21.570 -19.722 8.546  -7.145 -2.017 0.291  C6     8GT 26 
8GT O6     O6   O 0 1 N N N -20.429 -20.184 8.523  -7.717 -2.732 1.099  O6     8GT 27 
8GT N1     N1   N 0 1 N N N -22.011 -19.065 9.709  -7.618 -1.880 -0.967 N1     8GT 28 
8GT C2     C2   C 0 1 N N N -23.269 -18.500 9.852  -6.966 -1.083 -1.859 C2     8GT 29 
8GT N2     N2   N 0 1 N N N -23.522 -17.917 11.029 -7.461 -0.963 -3.133 N2     8GT 30 
8GT N3     N3   N 0 1 N N N -24.190 -18.507 8.920  -5.878 -0.422 -1.529 N3     8GT 31 
8GT C4     C4   C 0 1 N N N -23.784 -19.138 7.796  -5.363 -0.511 -0.298 C4     8GT 32 
8GT O8     O8   O 0 1 N N N -24.206 -20.254 4.670  -3.352 -0.067 2.397  O8     8GT 33 
8GT HOG2   2HOG H 0 0 N N N -29.308 -15.399 3.070  9.230  -1.236 -1.166 HOG2   8GT 34 
8GT H3G    H3G  H 0 1 N N N -27.504 -16.848 2.187  7.240  0.856  -2.031 H3G    8GT 35 
8GT HOB2   2HOB H 0 0 N N N -32.546 -19.545 0.673  4.743  -2.351 1.304  HOB2   8GT 36 
8GT HOA2   2HOA H 0 0 N N N -32.950 -18.772 5.198  1.684  -1.126 1.796  HOA2   8GT 37 
8GT "H5'1" 1H5* H 0 0 N N N -28.602 -20.525 4.510  0.819  2.381  0.265  "H5'1" 8GT 38 
8GT "H5'2" 2H5* H 0 0 N N N -29.302 -20.945 5.977  0.112  1.172  1.363  "H5'2" 8GT 39 
8GT "H4'"  H4*  H 0 1 N N N -28.690 -18.798 7.002  -1.014 1.882  -1.391 "H4'"  8GT 40 
8GT "H3'"  H3*  H 0 1 N N N -28.073 -17.802 4.263  -1.518 2.950  1.393  "H3'"  8GT 41 
8GT H2     H2   H 0 1 N N N -27.784 -15.929 5.431  -2.233 4.714  0.118  H2     8GT 42 
8GT H1     H1   H 0 1 N N N -25.797 -18.632 4.341  -3.722 2.252  1.400  H1     8GT 43 
8GT "H2'"  H2*  H 0 1 N N N -24.526 -16.940 5.155  -4.111 4.121  0.093  "H2'"  8GT 44 
8GT "H1'"  H1*  H 0 1 N N N -25.982 -18.051 7.366  -3.538 1.079  -1.380 "H1'"  8GT 45 
8GT HN7    HN7  H 0 1 N N N -21.843 -20.787 5.751  -5.425 -1.663 2.663  HN7    8GT 46 
8GT HN1    HN1  H 0 1 N N N -21.375 -18.993 10.503 -8.418 -2.356 -1.238 HN1    8GT 47 
8GT HN21   1HN2 H 0 0 N N N -22.805 -17.220 11.231 -7.009 -0.396 -3.777 HN21   8GT 48 
8GT HN22   2HN2 H 0 0 N N N -24.447 -17.501 11.134 -8.260 -1.449 -3.391 HN22   8GT 49 
# 
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 
8GT PG    O1G    DOUB N N 1  
8GT PG    O2G    SING N N 2  
8GT PG    O3G    SING N N 3  
8GT PG    O3B    SING N N 4  
8GT O2G   HOG2   SING N N 5  
8GT O3G   H3G    SING N N 6  
8GT O3B   PB     SING N N 7  
8GT PB    O1B    DOUB N N 8  
8GT PB    O2B    SING N N 9  
8GT PB    O3A    SING N N 10 
8GT O2B   HOB2   SING N N 11 
8GT O3A   PA     SING N N 12 
8GT PA    O1A    DOUB N N 13 
8GT PA    O2A    SING N N 14 
8GT PA    "O5'"  SING N N 15 
8GT O2A   HOA2   SING N N 16 
8GT "O5'" "C5'"  SING N N 17 
8GT "C5'" "C4'"  SING N N 18 
8GT "C5'" "H5'1" SING N N 19 
8GT "C5'" "H5'2" SING N N 20 
8GT "C4'" "O4'"  SING N N 21 
8GT "C4'" "C3'"  SING N N 22 
8GT "C4'" "H4'"  SING N N 23 
8GT "O4'" "C1'"  SING N N 24 
8GT "C3'" "O3'"  SING N N 25 
8GT "C3'" "C2'"  SING N N 26 
8GT "C3'" "H3'"  SING N N 27 
8GT "O3'" H2     SING N N 28 
8GT "C2'" "O2'"  SING N N 29 
8GT "C2'" "C1'"  SING N N 30 
8GT "C2'" H1     SING N N 31 
8GT "O2'" "H2'"  SING N N 32 
8GT "C1'" N9     SING N N 33 
8GT "C1'" "H1'"  SING N N 34 
8GT N9    C8     SING N N 35 
8GT N9    C4     SING N N 36 
8GT C8    N7     SING N N 37 
8GT C8    O8     DOUB N N 38 
8GT N7    C5     SING N N 39 
8GT N7    HN7    SING N N 40 
8GT C5    C6     SING N N 41 
8GT C5    C4     DOUB N N 42 
8GT C6    O6     DOUB N N 43 
8GT C6    N1     SING N N 44 
8GT N1    C2     SING N N 45 
8GT N1    HN1    SING N N 46 
8GT C2    N2     SING N N 47 
8GT C2    N3     DOUB N N 48 
8GT N2    HN21   SING N N 49 
8GT N2    HN22   SING N N 50 
8GT N3    C4     SING N N 51 
# 
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 
8GT SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)C(O)C3O 
8GT InChI            InChI                1.02b 
InChI=1/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1/f/h12,14,20-21,23,25H,11H2 
8GT InChIKey         InChI                1.02b JCHLKIQZUXYLPW-UITSRBGTDZ 
8GT SMILES_CANONICAL CACTVS               3.341 NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1 
8GT SMILES           CACTVS               3.341 NC1=NC2=C(NC(=O)N2[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N1 
8GT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O 
8GT SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)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 
8GT "SYSTEMATIC NAME" ACDLabs              10.04 
;8-oxoguanosine 5'-(tetrahydrogen triphosphate)
;
8GT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" 
# 
