data_DGI # _chem_comp.id DGI _chem_comp.name "2'-DEOXYGUANOSINE-5'-DIPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H15 N5 O10 P2" _chem_comp.mon_nstd_parent_comp_id DG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-22 _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 427.201 _chem_comp.one_letter_code G _chem_comp.three_letter_code DGI _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 1S59 _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 DGI O1B O1B O 0 1 N N N 26.618 47.524 18.372 6.217 -0.345 0.783 O1B DGI 1 DGI PB PB P 0 1 N N N 27.440 47.745 17.001 5.709 -1.186 -0.324 PB DGI 2 DGI O2B O2B O 0 1 N N N 28.965 48.032 17.441 5.081 -2.541 0.276 O2B DGI 3 DGI O3B O3B O 0 1 N N N 27.321 46.594 16.074 6.921 -1.551 -1.320 O3B DGI 4 DGI O3A O3A O 0 1 N N N 26.907 49.144 16.393 4.574 -0.380 -1.134 O3A DGI 5 DGI PA PA P 0 1 N N S 26.045 49.233 15.031 3.688 0.400 -0.039 PA DGI 6 DGI O1A O1A O 0 1 N N N 24.792 49.954 15.364 3.479 -0.471 1.138 O1A DGI 7 DGI O2A O2A O 0 1 N N N 26.918 49.790 13.973 4.454 1.741 0.414 O2A DGI 8 DGI "O5'" O5* O 0 1 N N N 25.686 47.697 14.690 2.263 0.787 -0.681 "O5'" DGI 9 DGI "C5'" C5* C 0 1 N N N 25.016 47.363 13.470 1.482 1.367 0.367 "C5'" DGI 10 DGI "C4'" C4* C 0 1 N N R 24.897 45.846 13.290 0.108 1.759 -0.179 "C4'" DGI 11 DGI "O4'" O4* O 0 1 N N N 24.244 45.523 12.051 -0.686 0.585 -0.460 "O4'" DGI 12 DGI "C3'" C3* C 0 1 N N S 26.267 45.175 13.191 -0.716 2.505 0.902 "C3'" DGI 13 DGI "O3'" O3* O 0 1 N N N 26.764 44.929 14.509 -0.420 3.903 0.895 "O3'" DGI 14 DGI "C2'" C2* C 0 1 N N N 25.838 43.840 12.585 -2.170 2.246 0.438 "C2'" DGI 15 DGI "C1'" C1* C 0 1 N N R 24.789 44.283 11.562 -2.062 1.002 -0.465 "C1'" DGI 16 DGI N9 N9 N 0 1 Y N N 25.358 44.524 10.214 -2.910 -0.070 0.060 N9 DGI 17 DGI C8 C8 C 0 1 Y N N 25.861 45.664 9.749 -2.514 -1.082 0.886 C8 DGI 18 DGI N7 N7 N 0 1 Y N N 26.192 45.511 8.467 -3.525 -1.855 1.153 N7 DGI 19 DGI C5 C5 C 0 1 Y N N 25.907 44.264 8.106 -4.627 -1.388 0.517 C5 DGI 20 DGI C4 C4 C 0 1 Y N N 25.382 43.635 9.228 -4.245 -0.241 -0.188 C4 DGI 21 DGI N3 N3 N 0 1 N N N 24.979 42.293 9.171 -5.153 0.425 -0.912 N3 DGI 22 DGI C2 C2 C 0 1 N N N 25.102 41.577 7.977 -6.402 0.022 -0.972 C2 DGI 23 DGI N2 N2 N 0 1 N N N 24.735 40.297 7.923 -7.297 0.738 -1.727 N2 DGI 24 DGI N1 N1 N 0 1 N N N 25.630 42.216 6.849 -6.836 -1.083 -0.303 N1 DGI 25 DGI C6 C6 C 0 1 N N N 26.030 43.557 6.915 -5.975 -1.810 0.444 C6 DGI 26 DGI O6 O6 O 0 1 N N N 26.482 44.103 5.909 -6.353 -2.803 1.042 O6 DGI 27 DGI HOB2 2HOB H 0 0 N N N 29.449 48.162 16.634 4.763 -3.059 -0.476 HOB2 DGI 28 DGI HOB3 3HOB H 0 0 N N N 27.805 46.724 15.267 7.577 -2.031 -0.796 HOB3 DGI 29 DGI HOA2 2HOA H 0 0 N N N 26.411 49.842 13.172 4.570 2.280 -0.381 HOA2 DGI 30 DGI "H5'" 1H5* H 0 1 N N N 25.508 47.840 12.591 1.989 2.254 0.748 "H5'" DGI 31 DGI "H5''" 2H5* H 0 0 N N N 24.021 47.861 13.402 1.361 0.643 1.173 "H5''" DGI 32 DGI "H4'" H4* H 0 1 N N N 24.327 45.488 14.179 0.212 2.373 -1.073 "H4'" DGI 33 DGI "H3'" H3* H 0 1 N N N 27.047 45.746 12.636 -0.540 2.077 1.889 "H3'" DGI 34 DGI "HO3'" *HO3 H 0 0 N Y N 27.615 44.512 14.448 -1.028 4.321 1.521 "HO3'" DGI 35 DGI "H2'" 1H2* H 0 1 N N N 25.490 43.077 13.319 -2.547 3.097 -0.128 "H2'" DGI 36 DGI "H2''" 2H2* H 0 0 N N N 26.667 43.218 12.174 -2.812 2.041 1.294 "H2''" DGI 37 DGI "H1'" H1* H 0 1 N N N 24.029 43.475 11.453 -2.369 1.254 -1.481 "H1'" DGI 38 DGI H8 H8 H 0 1 N N N 25.984 46.591 10.335 -1.511 -1.220 1.261 H8 DGI 39 DGI HN21 1HN2 H 0 0 N N N 23.769 40.226 8.243 -7.004 1.529 -2.206 HN21 DGI 40 DGI HN22 2HN2 H 0 0 N N N 24.825 39.775 7.052 -8.222 0.451 -1.785 HN22 DGI 41 DGI HN1 HN1 H 0 1 N N N 25.724 41.701 5.973 -7.765 -1.353 -0.368 HN1 DGI 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 DGI O1B PB DOUB N N 1 DGI PB O2B SING N N 2 DGI PB O3B SING N N 3 DGI PB O3A SING N N 4 DGI O2B HOB2 SING N N 5 DGI O3B HOB3 SING N N 6 DGI O3A PA SING N N 7 DGI PA O1A DOUB N N 8 DGI PA O2A SING N N 9 DGI PA "O5'" SING N N 10 DGI O2A HOA2 SING N N 11 DGI "O5'" "C5'" SING N N 12 DGI "C5'" "C4'" SING N N 13 DGI "C5'" "H5'" SING N N 14 DGI "C5'" "H5''" SING N N 15 DGI "C4'" "O4'" SING N N 16 DGI "C4'" "C3'" SING N N 17 DGI "C4'" "H4'" SING N N 18 DGI "O4'" "C1'" SING N N 19 DGI "C3'" "O3'" SING N N 20 DGI "C3'" "C2'" SING N N 21 DGI "C3'" "H3'" SING N N 22 DGI "O3'" "HO3'" SING N N 23 DGI "C2'" "C1'" SING N N 24 DGI "C2'" "H2'" SING N N 25 DGI "C2'" "H2''" SING N N 26 DGI "C1'" N9 SING N N 27 DGI "C1'" "H1'" SING N N 28 DGI N9 C8 SING Y N 29 DGI N9 C4 SING Y N 30 DGI C8 N7 DOUB Y N 31 DGI C8 H8 SING N N 32 DGI N7 C5 SING Y N 33 DGI C5 C4 DOUB Y N 34 DGI C5 C6 SING N N 35 DGI C4 N3 SING N N 36 DGI N3 C2 DOUB N N 37 DGI C2 N2 SING N N 38 DGI C2 N1 SING N N 39 DGI N2 HN21 SING N N 40 DGI N2 HN22 SING N N 41 DGI N1 C6 SING N N 42 DGI N1 HN1 SING N N 43 DGI C6 O6 DOUB N 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 DGI SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O" DGI SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O3" DGI SMILES CACTVS 3.341 "NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3" DGI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N" DGI SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N" DGI InChI InChI 1.03 "InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" DGI InChIKey InChI 1.03 CIKGWCTVFSRMJU-KVQBGUIXSA-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 DGI "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxyguanosine 5'-(trihydrogen diphosphate) ; DGI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl 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 DGI "Create component" 2004-01-22 RCSB DGI "Modify descriptor" 2011-06-04 RCSB #