data_T49
# 
_chem_comp.id                                    T49 
_chem_comp.name                                  
;S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N2 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1996-06-20 
_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                        338.274 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     T49 
_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        233D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
T49 O3P    O3P  O 0 1 N Y N 8.573  13.161 11.031 1.901  0.879  -3.901 O3P    T49 1  
T49 P      P    P 0 1 N N N 7.890  14.267 11.763 0.885  -0.041 -4.460 P      T49 2  
T49 O1P    O1P  O 0 1 N N N 6.501  14.107 12.289 1.609  -1.137 -5.391 O1P    T49 3  
T49 O2P    O2P  O 0 1 N N N 8.824  14.886 12.920 -0.171 0.795  -5.339 O2P    T49 4  
T49 "O5'"  O5*  O 0 1 N N N 7.911  15.504 10.775 0.114  -0.783 -3.257 "O5'"  T49 5  
T49 "C5'"  C5*  C 0 1 N N N 6.986  16.627 10.847 -0.503 0.237  -2.471 "C5'"  T49 6  
T49 "C4'"  C4*  C 0 1 N N R 7.380  17.754 9.925  -1.257 -0.403 -1.304 "C4'"  T49 7  
T49 "C3'"  C3*  C 0 1 N N S 7.229  17.239 8.507  -1.948 0.669  -0.418 "C3'"  T49 8  
T49 "O3'"  O3*  O 0 1 N N N 6.645  18.272 7.807  -3.197 1.035  -1.008 "O3'"  T49 9  
T49 "C2'"  C2*  C 0 1 N N N 8.525  16.803 7.879  -2.195 0.118  0.985  "C2'"  T49 10 
T49 "C1'"  C1*  C 0 1 N N R 9.590  17.630 8.534  -1.143 -0.914 1.434  "C1'"  T49 11 
T49 N1     N1   N 0 1 N N N 10.959 17.649 8.172  -0.351 -0.393 2.551  N1     T49 12 
T49 C2     C2   C 0 1 N N N 11.572 18.832 7.860  0.328  0.757  2.406  C2     T49 13 
T49 O2     O2   O 0 1 N N N 10.963 19.896 7.873  0.278  1.354  1.348  O2     T49 14 
T49 N3     N3   N 0 1 N N N 12.935 18.778 7.625  1.063  1.258  3.416  N3     T49 15 
T49 C4     C4   C 0 1 N N N 13.688 17.662 7.690  1.125  0.611  4.598  C4     T49 16 
T49 O4     O4   O 0 1 N N N 14.915 17.811 7.544  1.790  1.064  5.512  O4     T49 17 
T49 C5     C5   C 0 1 N N N 12.954 16.437 7.999  0.418  -0.604 4.762  C5     T49 18 
T49 C5M    C5M  C 0 1 N N N 13.605 15.097 8.040  0.475  -1.349 6.070  C5M    T49 19 
T49 C6     C6   C 0 1 N N N 11.647 16.494 8.224  -0.311 -1.083 3.732  C6     T49 20 
T49 S      S    S 0 1 N N N 9.126  18.296 10.170 -0.092 -1.129 -0.062 S      T49 21 
T49 H1P    H1P  H 0 1 N N N 6.066  14.811 12.755 2.058  -0.652 -6.097 H1P    T49 22 
T49 H2P    H2P  H 0 1 N N N 8.389  15.590 13.386 -0.813 0.160  -5.684 H2P    T49 23 
T49 "H5'1" 1H5* H 0 0 N N N 6.871  16.987 11.896 -1.202 0.799  -3.090 "H5'1" T49 24 
T49 "H5'2" 2H5* H 0 0 N N N 5.938  16.298 10.656 0.261  0.910  -2.083 "H5'2" T49 25 
T49 "H4'"  H4*  H 0 1 N N N 6.695  18.620 10.082 -1.971 -1.147 -1.657 "H4'"  T49 26 
T49 "H3'"  H3*  H 0 1 N N N 6.528  16.372 8.515  -1.309 1.549  -0.352 "H3'"  T49 27 
T49 HA     HA   H 0 1 N Y N 6.550  17.949 6.918  -3.578 1.727  -0.450 HA     T49 28 
T49 "H2'1" 1H2* H 0 0 N N N 8.528  16.870 6.766  -3.178 -0.351 1.008  "H2'1" T49 29 
T49 "H2'2" 2H2* H 0 0 N N N 8.707  15.705 7.946  -2.193 0.948  1.692  "H2'2" T49 30 
T49 "H1'"  H1*  H 0 1 N N N 9.335  18.563 7.979  -1.620 -1.855 1.707  "H1'"  T49 31 
T49 H3     H3   H 0 1 N N N 13.406 19.650 7.384  1.548  2.090  3.295  H3     T49 32 
T49 H5M1   1H5M H 0 0 N N N 14.703 15.049 7.851  1.110  -0.806 6.770  H5M1   T49 33 
T49 H5M2   2H5M H 0 0 N N N 13.080 14.411 7.334  -0.529 -1.435 6.483  H5M2   T49 34 
T49 H5M3   3H5M H 0 0 N N N 13.378 14.608 9.016  0.885  -2.345 5.904  H5M3   T49 35 
T49 H6     H6   H 0 1 N N N 11.106 15.562 8.462  -0.859 -2.007 3.840  H6     T49 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 
T49 O3P   P      DOUB N N 1  
T49 P     O1P    SING N N 2  
T49 P     O2P    SING N N 3  
T49 P     "O5'"  SING N N 4  
T49 O1P   H1P    SING N N 5  
T49 O2P   H2P    SING N N 6  
T49 "O5'" "C5'"  SING N N 7  
T49 "C5'" "C4'"  SING N N 8  
T49 "C5'" "H5'1" SING N N 9  
T49 "C5'" "H5'2" SING N N 10 
T49 "C4'" "C3'"  SING N N 11 
T49 "C4'" S      SING N N 12 
T49 "C4'" "H4'"  SING N N 13 
T49 "C3'" "O3'"  SING N N 14 
T49 "C3'" "C2'"  SING N N 15 
T49 "C3'" "H3'"  SING N N 16 
T49 "O3'" HA     SING N N 17 
T49 "C2'" "C1'"  SING N N 18 
T49 "C2'" "H2'1" SING N N 19 
T49 "C2'" "H2'2" SING N N 20 
T49 "C1'" N1     SING N N 21 
T49 "C1'" S      SING N N 22 
T49 "C1'" "H1'"  SING N N 23 
T49 N1    C2     SING N N 24 
T49 N1    C6     SING N N 25 
T49 C2    O2     DOUB N N 26 
T49 C2    N3     SING N N 27 
T49 N3    C4     SING N N 28 
T49 N3    H3     SING N N 29 
T49 C4    O4     DOUB N N 30 
T49 C4    C5     SING N N 31 
T49 C5    C5M    SING N N 32 
T49 C5    C6     DOUB N N 33 
T49 C5M   H5M1   SING N N 34 
T49 C5M   H5M2   SING N N 35 
T49 C5M   H5M3   SING N N 36 
T49 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 
T49 SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2SC(C(O)C2)COP(=O)(O)O"                                                                                                                   
T49 InChI            InChI                1.02b "InChI=1/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(21-8)4-19-20(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17H" 
T49 InChIKey         InChI                1.02b VXWYIYUPUKWYJB-IUUZYFMUDT                                                                                                                                     
T49 SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S2)C(=O)NC1=O"                                                                                                    
T49 SMILES           CACTVS               3.341 "CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)S2)C(=O)NC1=O"                                                                                                        
T49 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)COP(=O)(O)O)O"                                                                                                      
T49 SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(S2)COP(=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 
T49 "SYSTEMATIC NAME" ACDLabs              10.04 
;4'-thiothymidine 5'-(dihydrogen phosphate)
;
T49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)thiolan-2-yl]methyl dihydrogen phosphate" 
# 
