data_US1 # _chem_comp.id US1 _chem_comp.name ;2'-DEOXY-3'-THIOURIDINE 5'-(DIHYDROGEN PHOSPHATE) ; _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H13 N2 O7 P S" _chem_comp.mon_nstd_parent_comp_id DU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-19 _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 324.247 _chem_comp.one_letter_code U _chem_comp.three_letter_code US1 _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 2KFN _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 US1 O3P O3P O 0 1 N Y N 64.699 23.622 88.347 4.913 -0.181 0.452 O3P US1 1 US1 P P P 0 1 N N N 65.531 24.995 88.132 3.826 -1.278 -0.006 P US1 2 US1 O1P O1P O 0 1 N N N 66.646 25.045 89.100 4.529 -2.358 -0.972 O1P US1 3 US1 O2P O2P O 0 1 N N N 65.834 25.187 86.701 3.283 -1.963 1.188 O2P US1 4 US1 "O5'" O5* O 0 1 N N N 64.504 26.189 88.594 2.629 -0.548 -0.798 "O5'" US1 5 US1 "C5'" C5* C 0 1 N N N 63.134 26.427 88.153 1.974 0.307 0.141 "C5'" US1 6 US1 "C4'" C4* C 0 1 N N R 62.230 27.273 89.133 0.819 1.034 -0.551 "C4'" US1 7 US1 "O4'" O4* O 0 1 N N N 61.717 26.622 90.311 -0.234 0.106 -0.892 "O4'" US1 8 US1 "C3'" C3* C 0 1 N N S 63.136 28.394 89.668 0.133 2.022 0.426 "C3'" US1 9 US1 "C2'" C2* C 0 1 N N N 62.411 28.792 90.939 -1.288 2.141 -0.181 "C2'" US1 10 US1 "C1'" C1* C 0 1 N N R 62.339 27.375 91.364 -1.437 0.877 -1.049 "C1'" US1 11 US1 N1 N1 N 0 1 N N N 63.211 26.877 92.418 -2.592 0.095 -0.602 N1 US1 12 US1 C2 C2 C 0 1 N N N 62.677 26.164 93.496 -2.590 -0.454 0.627 C2 US1 13 US1 O2 O2 O 0 1 N N N 61.457 25.956 93.642 -1.630 -0.289 1.355 O2 US1 14 US1 N3 N3 N 0 1 N N N 63.663 25.727 94.401 -3.640 -1.173 1.065 N3 US1 15 US1 C4 C4 C 0 1 N N N 65.066 25.951 94.295 -4.712 -1.364 0.270 C4 US1 16 US1 O4 O4 O 0 1 N N N 65.869 25.556 95.129 -5.660 -2.019 0.664 O4 US1 17 US1 C5 C5 C 0 1 N N N 65.488 26.694 93.145 -4.725 -0.797 -1.027 C5 US1 18 US1 C6 C6 C 0 1 N N N 64.568 27.121 92.266 -3.661 -0.076 -1.439 C6 US1 19 US1 S S S 0 1 N N N 63.240 29.526 88.406 0.973 3.630 0.428 S US1 20 US1 HO3P HO3P H 0 0 N N N 64.536 23.215 87.504 5.241 0.241 -0.353 HO3P US1 21 US1 HO1P HO1P H 0 0 N N N 67.472 25.056 88.632 5.238 -2.770 -0.460 HO1P US1 22 US1 "H5'1" 1H5* H 0 0 N N N 63.186 26.974 87.200 1.585 -0.290 0.966 "H5'1" US1 23 US1 "H5'2" 2H5* H 0 0 N N N 62.662 25.436 88.089 2.685 1.038 0.525 "H5'2" US1 24 US1 "H4'" H4* H 0 1 N N N 61.350 27.556 88.537 1.173 1.556 -1.440 "H4'" US1 25 US1 "H3'" H3* H 0 1 N N N 64.184 28.186 89.931 0.092 1.606 1.432 "H3'" US1 26 US1 "H2'1" 1H2* H 0 0 N N N 62.949 29.476 91.613 -1.364 3.038 -0.796 "H2'1" US1 27 US1 "H2'2" 2H2* H 0 0 N N N 61.491 29.391 90.878 -2.041 2.154 0.607 "H2'2" US1 28 US1 "H1'" H1* H 0 1 N N N 61.712 27.111 92.229 -1.563 1.159 -2.095 "H1'" US1 29 US1 HN3 HN3 H 0 1 N N N 63.348 25.209 95.196 -3.623 -1.558 1.955 HN3 US1 30 US1 H5 H5 H 0 1 N N N 66.535 26.908 92.987 -5.575 -0.939 -1.678 H5 US1 31 US1 H6 H6 H 0 1 N N N 64.899 27.679 91.403 -3.653 0.365 -2.425 H6 US1 32 US1 HS HS H 0 1 N N N 63.267 30.727 88.902 0.139 4.328 1.219 HS US1 33 # 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 US1 O3P P SING N N 1 US1 O3P HO3P SING N N 2 US1 P O1P SING N N 3 US1 P O2P DOUB N N 4 US1 P "O5'" SING N N 5 US1 O1P HO1P SING N N 6 US1 "O5'" "C5'" SING N N 7 US1 "C5'" "C4'" SING N N 8 US1 "C5'" "H5'1" SING N N 9 US1 "C5'" "H5'2" SING N N 10 US1 "C4'" "O4'" SING N N 11 US1 "C4'" "C3'" SING N N 12 US1 "C4'" "H4'" SING N N 13 US1 "O4'" "C1'" SING N N 14 US1 "C3'" "C2'" SING N N 15 US1 "C3'" S SING N N 16 US1 "C3'" "H3'" SING N N 17 US1 "C2'" "C1'" SING N N 18 US1 "C2'" "H2'1" SING N N 19 US1 "C2'" "H2'2" SING N N 20 US1 "C1'" N1 SING N N 21 US1 "C1'" "H1'" SING N N 22 US1 N1 C2 SING N N 23 US1 N1 C6 SING N N 24 US1 C2 O2 DOUB N N 25 US1 C2 N3 SING N N 26 US1 N3 C4 SING N N 27 US1 N3 HN3 SING N N 28 US1 C4 O4 DOUB N N 29 US1 C4 C5 SING N N 30 US1 C5 C6 DOUB N N 31 US1 C5 H5 SING N N 32 US1 C6 H6 SING N N 33 US1 S HS SING N N 34 # 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 US1 SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1)C2OC(C(S)C2)COP(=O)(O)O" US1 SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1S)N2C=CC(=O)NC2=O" US1 SMILES CACTVS 3.341 "O[P](O)(=O)OC[CH]1O[CH](C[CH]1S)N2C=CC(=O)NC2=O" US1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)S" US1 SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)S" US1 InChI InChI 1.03 "InChI=1S/C9H13N2O7PS/c12-7-1-2-11(9(13)10-7)8-3-6(20)5(18-8)4-17-19(14,15)16/h1-2,5-6,8,20H,3-4H2,(H,10,12,13)(H2,14,15,16)/t5-,6+,8-/m1/s1" US1 InChIKey InChI 1.03 ITHXZXHCSXJEIA-GKROBHDKSA-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 US1 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-3'-thiouridine 5'-(dihydrogen phosphate) ; US1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-sulfanyl-oxolan-2-yl]methyl dihydrogen 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 US1 "Create component" 2006-10-19 RCSB US1 "Modify descriptor" 2011-06-04 RCSB #