data_DUS # _chem_comp.id DUS _chem_comp.name "2'-deoxy-5'-O-sulfouridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2'-deoxyuridine-5'-monosulfate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-09 _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 308.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DUS _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 5IOR _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 DUS O7 O1 O 0 1 N N N 8.736 20.969 1.755 -4.674 0.037 0.667 O7 DUS 1 DUS S S1 S 0 1 N N N 9.045 20.721 3.115 -3.963 0.977 -0.127 S DUS 2 DUS O5 O2 O 0 1 N N N 10.280 20.926 3.726 -4.542 1.656 -1.232 O5 DUS 3 DUS O6 O3 O 0 1 N N N 7.977 21.396 3.974 -3.464 2.053 0.826 O6 DUS 4 DUS O4 O4 O 0 1 N N N 8.684 19.192 3.360 -2.740 0.247 -0.664 O4 DUS 5 DUS C8 C1 C 0 1 N N N 8.909 18.482 4.613 -2.139 -0.648 0.274 C8 DUS 6 DUS C7 C2 C 0 1 N N R 8.309 17.102 4.505 -0.925 -1.322 -0.370 C7 DUS 7 DUS C C3 C 0 1 N N S 8.742 16.278 3.296 -0.311 -2.359 0.596 C DUS 8 DUS O O5 O 0 1 N N N 8.767 14.886 3.618 -0.760 -3.676 0.269 O DUS 9 DUS O3 O6 O 0 1 N N N 6.872 17.185 4.439 0.125 -0.357 -0.596 O3 DUS 10 DUS C2 C4 C 0 1 N N R 6.424 16.865 3.134 1.336 -1.134 -0.719 C2 DUS 11 DUS C1 C5 C 0 1 N N N 7.658 16.575 2.279 1.211 -2.233 0.363 C1 DUS 12 DUS N N1 N 0 1 N N N 5.619 18.003 2.632 2.509 -0.294 -0.465 N DUS 13 DUS C6 C6 C 0 1 N N N 5.591 19.237 3.262 3.519 -0.243 -1.387 C6 DUS 14 DUS C5 C7 C 0 1 N N N 4.954 20.295 2.727 4.599 0.532 -1.153 C5 DUS 15 DUS C4 C8 C 0 1 N N N 4.283 20.159 1.465 4.665 1.279 0.048 C4 DUS 16 DUS O1 O7 O 0 1 N N N 3.687 21.062 0.854 5.629 1.985 0.281 O1 DUS 17 DUS N1 N2 N 0 1 N N N 4.343 18.896 0.918 3.649 1.202 0.931 N1 DUS 18 DUS C3 C9 C 0 1 N N N 4.957 17.792 1.443 2.581 0.425 0.670 C3 DUS 19 DUS O2 O8 O 0 1 N N N 4.920 16.708 0.888 1.672 0.366 1.476 O2 DUS 20 DUS H1 H1 H 0 1 N N N 9.989 18.401 4.803 -1.821 -0.092 1.155 H1 DUS 21 DUS H2 H2 H 0 1 N N N 8.431 19.029 5.439 -2.864 -1.408 0.566 H2 DUS 22 DUS H3 H3 H 0 1 N N N 8.589 16.541 5.409 -1.210 -1.799 -1.308 H3 DUS 23 DUS H4 H4 H 0 1 N N N 9.718 16.627 2.928 -0.563 -2.116 1.628 H4 DUS 24 DUS H5 H5 H 0 1 N N N 9.452 14.720 4.256 -0.405 -4.367 0.844 H5 DUS 25 DUS H6 H6 H 0 1 N N N 5.796 15.962 3.161 1.399 -1.583 -1.710 H6 DUS 26 DUS H7 H7 H 0 1 N N N 7.486 15.707 1.625 1.714 -1.926 1.280 H7 DUS 27 DUS H8 H8 H 0 1 N N N 7.924 17.449 1.666 1.622 -3.175 -0.001 H8 DUS 28 DUS H9 H9 H 0 1 N N N 6.095 19.353 4.210 3.451 -0.820 -2.297 H9 DUS 29 DUS H10 H10 H 0 1 N N N 4.948 21.243 3.245 5.404 0.581 -1.872 H10 DUS 30 DUS H11 H11 H 0 1 N N N 3.886 18.772 0.037 3.684 1.713 1.754 H11 DUS 31 DUS H12 H12 H 0 1 N N N 8.387 21.803 4.728 -4.168 2.581 1.227 H12 DUS 32 # # 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 DUS O1 C4 DOUB N N 1 DUS O2 C3 DOUB N N 2 DUS N1 C3 SING N N 3 DUS N1 C4 SING N N 4 DUS C3 N SING N N 5 DUS C4 C5 SING N N 6 DUS O7 S DOUB N N 7 DUS C1 C2 SING N N 8 DUS C1 C SING N N 9 DUS N C2 SING N N 10 DUS N C6 SING N N 11 DUS C5 C6 DOUB N N 12 DUS S O4 SING N N 13 DUS S O5 DOUB N N 14 DUS S O6 SING N N 15 DUS C2 O3 SING N N 16 DUS C O SING N N 17 DUS C C7 SING N N 18 DUS O4 C8 SING N N 19 DUS O3 C7 SING N N 20 DUS C7 C8 SING N N 21 DUS C8 H1 SING N N 22 DUS C8 H2 SING N N 23 DUS C7 H3 SING N N 24 DUS C H4 SING N N 25 DUS O H5 SING N N 26 DUS C2 H6 SING N N 27 DUS C1 H7 SING N N 28 DUS C1 H8 SING N N 29 DUS C6 H9 SING N N 30 DUS C5 H10 SING N N 31 DUS N1 H11 SING N N 32 DUS O6 H12 SING N N 33 # # 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 DUS SMILES ACDLabs 12.01 "O=S(OCC1C(O)CC(O1)N2C=CC(=O)NC2=O)(=O)O" DUS InChI InChI 1.03 "InChI=1S/C9H12N2O8S/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H,15,16,17)/t5-,6+,8+/m0/s1" DUS InChIKey InChI 1.03 NVGOTALEIZLWEI-SHYZEUOFSA-N DUS SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[C@@H](O[C@@H]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O" DUS SMILES CACTVS 3.385 "O[CH]1C[CH](O[CH]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O" DUS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COS(=O)(=O)O)O" DUS SMILES "OpenEye OEToolkits" 2.0.4 "C1C(C(OC1N2C=CC(=O)NC2=O)COS(=O)(=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 DUS "SYSTEMATIC NAME" ACDLabs 12.01 "2'-deoxy-5'-O-sulfouridine" DUS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen sulfate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DUS "Create component" 2016-03-09 RCSB DUS "Initial release" 2016-06-08 RCSB DUS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DUS _pdbx_chem_comp_synonyms.name "2'-deoxyuridine-5'-monosulfate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##