data_TS
# 
_chem_comp.id                                    TS 
_chem_comp.name                                  "THYMIDINE-5'-THIOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N2 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PST 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        338.274 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     TS 
_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        8PSH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TS P      P    P 0 1 N N N -5.141 -0.892 -8.765  0.767  -0.337 -3.993 P      TS 1  
TS OP1    O1P  O 0 1 N N N -5.558 -1.438 -10.075 1.653  -1.476 -4.708 OP1    TS 2  
TS S2P    S2P  S 0 1 N N N -6.056 -1.600 -6.976  1.874  1.057  -3.446 S2P    TS 3  
TS OP3    O3P  O 0 1 N Y N -5.327 0.719  -8.822  -0.327 0.221  -5.032 OP3    TS 4  
TS "O5'"  O5*  O 0 1 N N N -3.548 -1.130 -8.611  0.020  -0.964 -2.712 "O5'"  TS 5  
TS "C5'"  C5*  C 0 1 N N N -2.663 -1.084 -9.717  -0.745 0.089  -2.124 "C5'"  TS 6  
TS "C4'"  C4*  C 0 1 N N R -1.210 -1.157 -9.229  -1.484 -0.442 -0.894 "C4'"  TS 7  
TS "O4'"  O4*  O 0 1 N N N -0.951 -0.109 -8.312  -0.549 -0.820 0.141  "O4'"  TS 8  
TS "C3'"  C3*  C 0 1 N N S -0.850 -2.450 -8.494  -2.324 0.681  -0.235 "C3'"  TS 9  
TS "O3'"  O3*  O 0 1 N N N -0.515 -3.503 -9.382  -3.611 0.782  -0.847 "O3'"  TS 10 
TS "C2'"  C2*  C 0 1 N N N 0.372  -1.977 -7.720  -2.444 0.181  1.225  "C2'"  TS 11 
TS "C1'"  C1*  C 0 1 N N R 0.066  -0.515 -7.410  -1.275 -0.811 1.381  "C1'"  TS 12 
TS N1     N1   N 0 1 N N N -0.377 -0.355 -5.996  -0.396 -0.377 2.470  N1     TS 13 
TS C2     C2   C 0 1 N N N 0.564  0.065  -5.060  0.201  0.825  2.405  C2     TS 14 
TS O2     O2   O 0 1 N N N 1.763  0.162  -5.310  0.004  1.541  1.442  O2     TS 15 
TS N3     N3   N 0 1 N N N 0.076  0.378  -3.801  1.013  1.249  3.392  N3     TS 16 
TS C4     C4   C 0 1 N N N -1.244 0.298  -3.386  1.237  0.469  4.469  C4     TS 17 
TS O4     O4   O 0 1 N N N -1.555 0.658  -2.254  1.971  0.852  5.362  O4     TS 18 
TS C5     C5   C 0 1 N N N -2.145 -0.242 -4.387  0.618  -0.801 4.548  C5     TS 19 
TS C5M    C5M  C 0 1 N N N -3.619 -0.399 -4.068  0.855  -1.693 5.739  C5M    TS 20 
TS C6     C6   C 0 1 N N N -1.686 -0.563 -5.623  -0.192 -1.200 3.544  C6     TS 21 
TS HOP1   1HOP H 0 0 N N N -5.150 -1.122 -10.872 2.082  -1.060 -5.468 HOP1   TS 22 
TS HOP3   3HOP H 0 0 N N N -5.059 1.069  -7.980  -0.878 -0.530 -5.290 HOP3   TS 23 
TS "H5'"  1H5* H 0 1 N N N -2.803 -0.151 -10.264 -1.468 0.461  -2.850 "H5'"  TS 24 
TS "H5''" 2H5* H 0 0 N N N -2.862 -1.921 -10.387 -0.079 0.899  -1.826 "H5''" TS 25 
TS "H4'"  H4*  H 0 1 N N N -0.536 -1.040 -10.080 -2.117 -1.287 -1.164 "H4'"  TS 26 
TS "H3'"  H3*  H 0 1 N N N -1.652 -2.728 -7.809  -1.799 1.635  -0.277 "H3'"  TS 27 
TS "HO3'" *HO3 H 0 0 N Y N -0.291 -4.305 -8.925  -4.114 1.429  -0.334 "HO3'" TS 28 
TS "H2'"  1H2* H 0 1 N N N 0.532  -2.556 -6.817  -3.397 -0.324 1.378  "H2'"  TS 29 
TS "H2''" 2H2* H 0 0 N N N 1.255  -2.026 -8.357  -2.335 1.011  1.922  "H2''" TS 30 
TS "H1'"  H1*  H 0 1 N N N 0.951  0.087  -7.618  -1.662 -1.808 1.592  "H1'"  TS 31 
TS HN3    HN3  H 0 1 N N N 0.758  0.689  -3.123  1.436  2.119  3.329  HN3    TS 32 
TS HM51   1HM5 H 0 0 N N N -3.789 -1.357 -3.576  1.532  -1.198 6.435  HM51   TS 33 
TS HM52   2HM5 H 0 0 N N N -4.214 -0.353 -4.980  -0.093 -1.894 6.237  HM52   TS 34 
TS HM53   3HM5 H 0 0 N N N -3.945 0.406  -3.409  1.298  -2.632 5.407  HM53   TS 35 
TS H6     H6   H 0 1 N N N -2.377 -0.975 -6.340  -0.675 -2.165 3.589  H6     TS 36 
# 
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 
TS P     OP1    SING N N 1  
TS P     S2P    DOUB N N 2  
TS P     OP3    SING N N 3  
TS P     "O5'"  SING N N 4  
TS OP1   HOP1   SING N N 5  
TS OP3   HOP3   SING N N 6  
TS "O5'" "C5'"  SING N N 7  
TS "C5'" "C4'"  SING N N 8  
TS "C5'" "H5'"  SING N N 9  
TS "C5'" "H5''" SING N N 10 
TS "C4'" "O4'"  SING N N 11 
TS "C4'" "C3'"  SING N N 12 
TS "C4'" "H4'"  SING N N 13 
TS "O4'" "C1'"  SING N N 14 
TS "C3'" "O3'"  SING N N 15 
TS "C3'" "C2'"  SING N N 16 
TS "C3'" "H3'"  SING N N 17 
TS "O3'" "HO3'" SING N N 18 
TS "C2'" "C1'"  SING N N 19 
TS "C2'" "H2'"  SING N N 20 
TS "C2'" "H2''" SING N N 21 
TS "C1'" N1     SING N N 22 
TS "C1'" "H1'"  SING N N 23 
TS N1    C2     SING N N 24 
TS N1    C6     SING N N 25 
TS C2    O2     DOUB N N 26 
TS C2    N3     SING N N 27 
TS N3    C4     SING N N 28 
TS N3    HN3    SING N N 29 
TS C4    O4     DOUB N N 30 
TS C4    C5     SING N N 31 
TS C5    C5M    SING N N 32 
TS C5    C6     DOUB N N 33 
TS C5M   HM51   SING N N 34 
TS C5M   HM52   SING N N 35 
TS C5M   HM53   SING N N 36 
TS C6    H6     SING N N 37 
# 
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 
TS SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)O"                                                                                                                   
TS InChI            InChI                1.02b "InChI=1/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1/f/h11,16-17H" 
TS InChIKey         InChI                1.02b OJRKJKYGUAALCJ-IUUZYFMUDP                                                                                                                                     
TS SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O2)C(=O)NC1=O"                                                                                                    
TS SMILES           CACTVS               3.341 "CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=S)O2)C(=O)NC1=O"                                                                                                        
TS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O)O"                                                                                                      
TS SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(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 
TS "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-thiophosphonothymidine"                                                                              
TS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,4S,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione" 
# 
