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 2011-06-04 _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 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" 8GT InChI InChI 1.03 "InChI=1S/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" 8GT InChIKey InChI 1.03 JCHLKIQZUXYLPW-UMMCILCDSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8GT "Create component" 2004-12-16 RCSB 8GT "Modify descriptor" 2011-06-04 RCSB #