data_G46 # _chem_comp.id G46 _chem_comp.name "GUANOSINE-5'-MONOTHIOPHOSPHATE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H14 N5 O7 P S" _chem_comp.mon_nstd_parent_comp_id G _chem_comp.pdbx_synonyms "5'-O-thiophosphonoguanosine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1998-01-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 379.286 _chem_comp.one_letter_code G _chem_comp.three_letter_code G46 _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 ? _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 G46 P P P 0 1 N N N 10.908 -3.677 32.997 -4.898 0.514 -0.441 P G46 1 G46 O1P O1P O 0 1 N N N 11.162 -4.767 33.979 -5.423 1.179 -1.810 O1P G46 2 G46 S2P S2P S 0 1 N N N 11.205 -4.939 34.367 -4.685 2.017 1.039 S2P G46 3 G46 O3P O3P O 0 1 N Y N 9.488 -2.955 33.353 -5.874 -0.499 0.021 O3P G46 4 G46 "O5'" "O5'" O 0 1 N N N 10.652 -4.352 31.575 -3.474 -0.192 -0.698 "O5'" G46 5 G46 "C5'" "C5'" C 0 1 N N N 9.641 -5.376 31.387 -2.795 -0.960 0.297 "C5'" G46 6 G46 "C4'" "C4'" C 0 1 N N R 9.477 -5.691 29.912 -1.477 -1.485 -0.275 "C4'" G46 7 G46 "O4'" "O4'" O 0 1 N N N 9.103 -4.497 29.159 -0.585 -0.387 -0.533 "O4'" G46 8 G46 "C3'" "C3'" C 0 1 N N S 10.732 -6.155 29.194 -0.788 -2.403 0.753 "C3'" G46 9 G46 "O3'" "O3'" O 0 1 N N N 11.014 -7.513 29.516 -0.618 -3.716 0.216 "O3'" G46 10 G46 "C2'" "C2'" C 0 1 N N R 10.308 -5.945 27.741 0.588 -1.735 0.996 "C2'" G46 11 G46 "C1'" "C1'" C 0 1 N N R 9.612 -4.578 27.836 0.754 -0.861 -0.273 "C1'" G46 12 G46 "O2'" "O2'" O 0 1 N N N 9.352 -6.913 27.309 1.623 -2.716 1.079 "O2'" G46 13 G46 N9 N9 N 0 1 Y N N 10.522 -3.450 27.621 1.657 0.262 -0.012 N9 G46 14 G46 C8 C8 C 0 1 Y N N 11.034 -2.606 28.574 1.298 1.500 0.435 C8 G46 15 G46 N7 N7 N 0 1 Y N N 11.845 -1.707 28.086 2.355 2.249 0.556 N7 G46 16 G46 C5 C5 C 0 1 Y N N 11.881 -1.977 26.720 3.451 1.539 0.196 C5 G46 17 G46 C6 C6 C 0 1 N N N 12.694 -1.416 25.675 4.834 1.829 0.129 C6 G46 18 G46 O6 O6 O 0 1 N N N 13.536 -0.511 25.753 5.258 2.929 0.440 O6 G46 19 G46 N1 N1 N 0 1 N N N 12.476 -2.040 24.469 5.675 0.856 -0.287 N1 G46 20 G46 C2 C2 C 0 1 N N N 11.636 -3.111 24.269 5.191 -0.371 -0.632 C2 G46 21 G46 N2 N2 N 0 1 N N N 11.597 -3.610 23.020 6.068 -1.340 -1.050 N2 G46 22 G46 N3 N3 N 0 1 N N N 10.896 -3.659 25.220 3.908 -0.652 -0.574 N3 G46 23 G46 C4 C4 C 0 1 Y N N 11.060 -3.039 26.412 3.017 0.259 -0.166 C4 G46 24 G46 H1P H1P H 0 1 N N N 10.444 -4.808 34.600 -4.831 1.853 -2.172 H1P G46 25 G46 HS HS H 0 1 N N N 10.154 -4.778 35.115 -5.931 2.512 1.148 HS G46 26 G46 "H5'1" "H5'1" H 0 0 N N N 9.945 -6.288 31.921 -2.591 -0.332 1.164 "H5'1" G46 27 G46 "H5'2" "H5'2" H 0 0 N N N 8.682 -5.018 31.790 -3.421 -1.801 0.596 "H5'2" G46 28 G46 "H4'" "H4'" H 0 1 N N N 8.698 -6.459 29.797 -1.665 -2.033 -1.198 "H4'" G46 29 G46 "H3'" "H3'" H 0 1 N N N 11.577 -5.496 29.440 -1.364 -2.441 1.677 "H3'" G46 30 G46 HA HA H 0 1 N N N 11.800 -7.790 29.061 -0.189 -4.336 0.822 HA G46 31 G46 "H2'" "H2'" H 0 1 N N N 11.185 -5.893 27.078 0.567 -1.117 1.894 "H2'" G46 32 G46 "H1'" "H1'" H 0 1 N N N 8.792 -4.543 27.103 1.117 -1.462 -1.107 "H1'" G46 33 G46 HB HB H 0 1 N N N 9.118 -6.745 26.404 1.513 -3.344 1.807 HB G46 34 G46 H8 H8 H 0 1 N N N 10.790 -2.678 29.624 0.287 1.811 0.655 H8 G46 35 G46 H1 H1 H 0 1 N N N 12.968 -1.687 23.673 6.627 1.031 -0.341 H1 G46 36 G46 H2N1 H2N1 H 0 0 N N N 11.010 -4.393 22.812 7.017 -1.147 -1.097 H2N1 G46 37 G46 H2N2 H2N2 H 0 0 N N N 12.155 -3.198 22.299 5.738 -2.217 -1.299 H2N2 G46 38 # # 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 G46 P O1P SING N N 1 G46 P S2P SING N N 2 G46 P O3P DOUB N N 3 G46 P "O5'" SING N N 4 G46 O1P H1P SING N N 5 G46 S2P HS SING N N 6 G46 "O5'" "C5'" SING N N 7 G46 "C5'" "C4'" SING N N 8 G46 "C5'" "H5'1" SING N N 9 G46 "C5'" "H5'2" SING N N 10 G46 "C4'" "O4'" SING N N 11 G46 "C4'" "C3'" SING N N 12 G46 "C4'" "H4'" SING N N 13 G46 "O4'" "C1'" SING N N 14 G46 "C3'" "O3'" SING N N 15 G46 "C3'" "C2'" SING N N 16 G46 "C3'" "H3'" SING N N 17 G46 "O3'" HA SING N N 18 G46 "C2'" "C1'" SING N N 19 G46 "C2'" "O2'" SING N N 20 G46 "C2'" "H2'" SING N N 21 G46 "C1'" N9 SING N N 22 G46 "C1'" "H1'" SING N N 23 G46 "O2'" HB SING N N 24 G46 N9 C8 SING Y N 25 G46 N9 C4 SING Y N 26 G46 C8 N7 DOUB Y N 27 G46 C8 H8 SING N N 28 G46 N7 C5 SING Y N 29 G46 C5 C6 SING N N 30 G46 C5 C4 DOUB Y N 31 G46 C6 O6 DOUB N N 32 G46 C6 N1 SING N N 33 G46 N1 C2 SING N N 34 G46 N1 H1 SING N N 35 G46 C2 N2 SING N N 36 G46 C2 N3 DOUB N N 37 G46 N2 H2N1 SING N N 38 G46 N2 H2N2 SING N N 39 G46 N3 C4 SING N N 40 # # 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 G46 SMILES ACDLabs 12.01 "O=P(O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O" G46 InChI InChI 1.03 "InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(19,20)24/h2-3,5-6,9,16-17H,1H2,(H2,19,20,24)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" G46 InChIKey InChI 1.03 DIDGPCDGNMIUNX-UUOKFMHZSA-N G46 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(S)=O)[C@@H](O)[C@H]3O" G46 SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(S)=O)[CH](O)[CH]3O" G46 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)S)O)O)N=C(NC2=O)N" G46 SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)S)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 G46 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-thiophosphonoguanosine" G46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(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 G46 "Create component" 1998-01-07 RCSB G46 "Modify descriptor" 2011-06-04 RCSB G46 "Modify descriptor" 2012-01-05 RCSB G46 "Modify coordinates" 2012-01-05 RCSB G46 "Modify name" 2015-02-12 RCSB G46 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G46 _pdbx_chem_comp_synonyms.name "5'-O-thiophosphonoguanosine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##