data_GS # _chem_comp.id GS _chem_comp.name "2'-deoxyguanosine-5'-thio-monophosphate" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N5 O6 P S" _chem_comp.mon_nstd_parent_comp_id DG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-08-06 _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 363.287 _chem_comp.one_letter_code G _chem_comp.three_letter_code GS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 8PSH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 GS P P P 0 1 N N N N N N -8.407 3.626 -5.514 4.834 0.421 0.533 P GS 1 GS OP1 O1P O 0 1 N N N N N N -9.521 3.327 -6.441 5.815 -0.515 -0.061 OP1 GS 2 GS S2P S2P S 0 1 N N N N N N -8.410 2.828 -3.539 4.658 2.137 -0.700 S2P GS 3 GS OP3 O3P O 0 1 N Y N N N N -8.276 5.236 -5.418 5.332 0.863 1.999 OP3 GS 4 GS "O5'" O5* O 0 1 N N N N N N -7.032 3.169 -6.227 3.402 -0.305 0.649 "O5'" GS 5 GS "C5'" C5* C 0 1 N N N N N N -6.863 3.264 -7.630 2.740 -0.905 -0.466 "C5'" GS 6 GS "C4'" C4* C 0 1 N N R N N N -5.401 3.011 -8.006 1.408 -1.502 -0.009 "C4'" GS 7 GS "O4'" O4* O 0 1 N N N N N N -4.539 3.822 -7.231 0.499 -0.459 0.404 "O4'" GS 8 GS "C3'" C3* C 0 1 N N S N N N -4.939 1.577 -7.760 0.673 -2.173 -1.197 "C3'" GS 9 GS "O3'" O3* O 0 1 N N N N N N -5.327 0.719 -8.822 1.107 -3.524 -1.368 "O3'" GS 10 GS "C2'" C2* C 0 1 N N N N N N -3.433 1.797 -7.731 -0.804 -2.121 -0.737 "C2'" GS 11 GS "C1'" C1* C 0 1 N N R N N N -3.254 3.230 -7.232 -0.829 -1.005 0.326 "C1'" GS 12 GS N9 N9 N 0 1 Y N N N N N -2.661 3.263 -5.874 -1.774 0.041 -0.072 N9 GS 13 GS C8 C8 C 0 1 Y N N N N N -3.287 3.249 -4.652 -1.474 1.184 -0.755 C8 GS 14 GS N7 N7 N 0 1 Y N N N N N -2.482 3.393 -3.638 -2.554 1.885 -0.940 N7 GS 15 GS C5 C5 C 0 1 Y N N N N N -1.222 3.455 -4.223 -3.609 1.237 -0.388 C5 GS 16 GS C6 C6 C 0 1 N N N N N N 0.064 3.556 -3.613 -4.992 1.515 -0.285 C6 GS 17 GS O6 O6 O 0 1 N N N N N N 0.324 3.708 -2.425 -5.460 2.536 -0.759 O6 GS 18 GS N1 N1 N 0 1 N N N N N N 1.098 3.444 -4.540 -5.781 0.621 0.352 N1 GS 19 GS C2 C2 C 0 1 N N N N N N 0.917 3.288 -5.901 -5.246 -0.517 0.877 C2 GS 20 GS N2 N2 N 0 1 N N N N N N 2.015 3.174 -6.655 -6.071 -1.407 1.518 N2 GS 21 GS N3 N3 N 0 1 N N N N N N -0.294 3.233 -6.479 -3.963 -0.787 0.788 N3 GS 22 GS C4 C4 C 0 1 Y N N N N N -1.318 3.315 -5.585 -3.122 0.048 0.168 C4 GS 23 GS HSP2 2HSP H 0 0 N N N N N N -7.301 3.302 -3.054 3.750 2.885 -0.049 HSP2 GS 24 GS HOP3 3HOP H 0 0 N N N N N N -8.934 5.641 -5.970 6.191 1.308 2.005 HOP3 GS 25 GS "H5'" 1H5* H 0 1 N N N N N N -7.500 2.515 -8.124 2.557 -0.149 -1.230 "H5'" GS 26 GS "H5''" 2H5* H 0 0 N N N N N N -7.155 4.271 -7.964 3.369 -1.694 -0.880 "H5''" GS 27 GS "H4'" H4* H 0 1 N N N N N N -5.273 3.240 -9.074 1.566 -2.216 0.800 "H4'" GS 28 GS "H3'" H3* H 0 1 N N N N N N -5.297 1.218 -6.784 0.816 -1.602 -2.115 "H3'" GS 29 GS "HO3'" *HO3 H 0 0 N Y N N N N -5.027 -0.164 -8.642 0.676 -3.986 -2.100 "HO3'" GS 30 GS "H2'" 1H2* H 0 1 N N N N N N -2.951 1.085 -7.045 -1.455 -1.866 -1.573 "H2'" GS 31 GS "H2''" 2H2* H 0 0 N N N N N N -3.006 1.682 -8.738 -1.100 -3.073 -0.297 "H2''" GS 32 GS "H1'" H1* H 0 1 N N N N N N -2.591 3.764 -7.929 -1.117 -1.420 1.292 "H1'" GS 33 GS H8 H8 H 0 1 N N N N N N -4.355 3.129 -4.541 -0.487 1.464 -1.092 H8 GS 34 GS HN1 HN1 H 0 1 N N N N N N 2.037 3.479 -4.197 -6.732 0.791 0.435 HN1 GS 35 GS HN21 1HN2 H 0 0 N N N N N N 1.932 3.049 -7.644 -7.021 -1.221 1.592 HN21 GS 36 GS HN22 2HN2 H 0 0 N N N N N N 2.919 3.214 -6.230 -5.706 -2.221 1.897 HN22 GS 37 # 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 GS P OP1 DOUB N N 1 GS P S2P SING N N 2 GS P OP3 SING N N 3 GS P "O5'" SING N N 4 GS S2P HSP2 SING N N 5 GS OP3 HOP3 SING N N 6 GS "O5'" "C5'" SING N N 7 GS "C5'" "C4'" SING N N 8 GS "C5'" "H5'" SING N N 9 GS "C5'" "H5''" SING N N 10 GS "C4'" "O4'" SING N N 11 GS "C4'" "C3'" SING N N 12 GS "C4'" "H4'" SING N N 13 GS "O4'" "C1'" SING N N 14 GS "C3'" "O3'" SING N N 15 GS "C3'" "C2'" SING N N 16 GS "C3'" "H3'" SING N N 17 GS "O3'" "HO3'" SING N N 18 GS "C2'" "C1'" SING N N 19 GS "C2'" "H2'" SING N N 20 GS "C2'" "H2''" SING N N 21 GS "C1'" N9 SING N N 22 GS "C1'" "H1'" SING N N 23 GS N9 C8 SING Y N 24 GS N9 C4 SING Y N 25 GS C8 N7 DOUB Y N 26 GS C8 H8 SING N N 27 GS N7 C5 SING Y N 28 GS C5 C6 SING N N 29 GS C5 C4 DOUB Y N 30 GS C6 O6 DOUB N N 31 GS C6 N1 SING N N 32 GS N1 C2 SING N N 33 GS N1 HN1 SING N N 34 GS C2 N2 SING N N 35 GS C2 N3 DOUB N N 36 GS N2 HN21 SING N N 37 GS N2 HN22 SING N N 38 GS N3 C4 SING N N 39 # 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 GS SMILES ACDLabs 14.52 "O=P(O)(S)OCC1OC(CC1O)n1cnc2c1N=C(N)NC2=O" GS InChI InChI 1.06 "InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-6,16H,1-2H2,(H2,18,19,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" GS InChIKey InChI 1.06 PSIUGNOLTIFXCJ-KVQBGUIXSA-N GS SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(S)=O)O3" GS SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(S)=O)O3" GS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)S)O)N=C(NC2=O)N" GS SMILES "OpenEye OEToolkits" 3.1.0.0 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)S)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 GS "SYSTEMATIC NAME" ACDLabs 14.52 "2'-deoxy-5'-O-[(S)-thiophosphono]guanosine" GS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GS "Create component" 1999-07-08 PDBJ GS "Modify descriptor" 2011-06-04 RCSB GS "Modify name" 2026-08-06 RCSB #