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                    2009-01-07 
_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 InChI            InChI                1.02b "InChI=1/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/f/h10,14-15H" 
US1 InChIKey         InChI                1.02b ITHXZXHCSXJEIA-JKZVUBGZDN                                                                                                                                 
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"                                                                                                                  
# 
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" 
# 
