data_T32
# 
_chem_comp.id                                    T32 
_chem_comp.name                                  
;6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H19 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1996-12-07 
_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                        334.262 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     T32 
_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        290D 
_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 
T32 P      P    P 0 1 N N N 8.115  14.525 11.539 -0.728 0.245  -4.147 P      T32 1  
T32 O1P    O1P  O 0 1 N N N 8.720  13.319 10.918 -0.447 1.655  -4.494 O1P    T32 2  
T32 O2P    O2P  O 0 1 N N N 6.974  14.478 12.489 -0.734 -0.646 -5.487 O2P    T32 3  
T32 O3P    O3P  O 0 1 N Y N 9.246  15.352 12.269 -2.165 0.144  -3.429 O3P    T32 4  
T32 "O5'"  O5*  O 0 1 N N N 7.747  15.519 10.395 0.410  -0.297 -3.146 "O5'"  T32 5  
T32 "C5'"  C5*  C 0 1 N N N 7.233  16.839 10.647 0.365  0.529  -1.982 "C5'"  T32 6  
T32 "C4'"  C4*  C 0 1 N N R 7.580  17.758 9.500  1.428  0.064  -0.985 "C4'"  T32 7  
T32 "C3'"  C3*  C 0 1 N N S 7.347  17.038 8.187  1.104  -1.358 -0.467 "C3'"  T32 8  
T32 "O3'"  O3*  O 0 1 N N N 6.760  17.921 7.274  1.607  -2.350 -1.365 "O3'"  T32 9  
T32 "C2'"  C2*  C 0 1 N N N 8.765  16.720 7.752  1.854  -1.408 0.887  "C2'"  T32 10 
T32 "C1'"  C1*  C 0 1 N N S 9.486  17.917 8.103  1.671  0.007  1.473  "C1'"  T32 11 
T32 N1     N1   N 0 1 N N N 10.920 17.890 7.841  0.533  0.025  2.396  N1     T32 12 
T32 C2     C2   C 0 1 N N N 11.492 19.108 7.599  0.741  0.251  3.706  C2     T32 13 
T32 O2     O2   O 0 1 N N N 10.884 20.169 7.587  1.872  0.444  4.109  O2     T32 14 
T32 N3     N3   N 0 1 N N N 12.827 19.140 7.367  -0.286 0.278  4.575  N3     T32 15 
T32 C4     C4   C 0 1 N N N 13.661 18.071 7.357  -1.546 0.066  4.144  C4     T32 16 
T32 O4     O4   O 0 1 N N N 14.871 18.206 7.160  -2.475 0.085  4.931  O4     T32 17 
T32 C5     C5   C 0 1 N N N 12.986 16.844 7.602  -1.778 -0.178 2.769  C5     T32 18 
T32 C5M    C5M  C 0 1 N N N 13.864 15.607 7.605  -3.177 -0.418 2.262  C5M    T32 19 
T32 C6     C6   C 0 1 N N N 11.669 16.781 7.827  -0.730 -0.194 1.919  C6     T32 20 
T32 "C'"   C*   C 0 1 N N S 9.020  18.161 9.508  1.401  0.943  0.282  "C'"   T32 21 
T32 "CM'"  CM*  C 0 1 N N N 8.958  19.630 9.895  2.490  2.015  0.200  "CM'"  T32 22 
T32 H2P    H2P  H 0 1 N N N 6.587  15.249 12.886 -1.428 -0.289 -6.058 H2P    T32 23 
T32 H3P    H3P  H 0 1 N N N 8.859  16.123 12.666 -2.309 -0.788 -3.220 H3P    T32 24 
T32 "H5'1" 1H5* H 0 0 N N N 7.582  17.243 11.626 -0.620 0.457  -1.522 "H5'1" T32 25 
T32 "H5'2" 2H5* H 0 0 N N N 6.138  16.828 10.856 0.560  1.564  -2.264 "H5'2" T32 26 
T32 "H4'"  H4*  H 0 1 N N N 6.938  18.669 9.545  2.417  0.087  -1.444 "H4'"  T32 27 
T32 "H3'"  H3*  H 0 1 N N N 6.737  16.114 8.322  0.031  -1.481 -0.320 "H3'"  T32 28 
T32 HA     HA   H 0 1 N N N 6.614  17.470 6.451  1.375  -3.210 -0.989 HA     T32 29 
T32 "H2'1" 1H2* H 0 0 N N N 8.867  16.411 6.686  1.405  -2.153 1.544  "H2'1" T32 30 
T32 "H2'2" 2H2* H 0 0 N N N 9.184  15.781 8.182  2.911  -1.623 0.730  "H2'2" T32 31 
T32 "H1'"  H1*  H 0 1 N N N 9.063  18.739 7.479  2.577  0.316  1.993  "H1'"  T32 32 
T32 H3     H3   H 0 1 N N N 13.243 20.053 7.183  -0.118 0.446  5.516  H3     T32 33 
T32 H5M1   1H5M H 0 0 N N N 14.962 15.660 7.417  -3.879 -0.366 3.094  H5M1   T32 34 
T32 H5M2   2H5M H 0 0 N N N 13.430 14.881 6.878  -3.431 0.341  1.524  H5M2   T32 35 
T32 H5M3   3H5M H 0 0 N N N 13.711 15.084 8.578  -3.232 -1.405 1.802  H5M3   T32 36 
T32 H6     H6   H 0 1 N N N 11.194 15.801 8.003  -0.888 -0.379 0.866  H6     T32 37 
T32 "H'"   H*   H 0 1 N N N 9.609  17.567 10.245 0.423  1.412  0.390  "H'"   T32 38 
T32 "HM'1" 1HM* H 0 0 N N N 10.032 19.931 9.901  2.470  2.622  1.105  "HM'1" T32 39 
T32 "HM'2" 2HM* H 0 0 N N N 8.410  19.840 10.843 3.464  1.536  0.105  "HM'2" T32 40 
T32 "HM'3" 3HM* H 0 0 N N N 8.302  20.256 9.246  2.310  2.650  -0.667 "HM'3" T32 41 
# 
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 
T32 P     O1P    DOUB N N 1  
T32 P     O2P    SING N N 2  
T32 P     O3P    SING N N 3  
T32 P     "O5'"  SING N N 4  
T32 O2P   H2P    SING N N 5  
T32 O3P   H3P    SING N N 6  
T32 "O5'" "C5'"  SING N N 7  
T32 "C5'" "C4'"  SING N N 8  
T32 "C5'" "H5'1" SING N N 9  
T32 "C5'" "H5'2" SING N N 10 
T32 "C4'" "C3'"  SING N N 11 
T32 "C4'" "C'"   SING N N 12 
T32 "C4'" "H4'"  SING N N 13 
T32 "C3'" "O3'"  SING N N 14 
T32 "C3'" "C2'"  SING N N 15 
T32 "C3'" "H3'"  SING N N 16 
T32 "O3'" HA     SING N N 17 
T32 "C2'" "C1'"  SING N N 18 
T32 "C2'" "H2'1" SING N N 19 
T32 "C2'" "H2'2" SING N N 20 
T32 "C1'" N1     SING N N 21 
T32 "C1'" "C'"   SING N N 22 
T32 "C1'" "H1'"  SING N N 23 
T32 N1    C2     SING N N 24 
T32 N1    C6     SING N N 25 
T32 C2    O2     DOUB N N 26 
T32 C2    N3     SING N N 27 
T32 N3    C4     SING N N 28 
T32 N3    H3     SING N N 29 
T32 C4    O4     DOUB N N 30 
T32 C4    C5     SING N N 31 
T32 C5    C5M    SING N N 32 
T32 C5    C6     DOUB N N 33 
T32 C5M   H5M1   SING N N 34 
T32 C5M   H5M2   SING N N 35 
T32 C5M   H5M3   SING N N 36 
T32 C6    H6     SING N N 37 
T32 "C'"  "CM'"  SING N N 38 
T32 "C'"  "H'"   SING N N 39 
T32 "CM'" "HM'1" SING N N 40 
T32 "CM'" "HM'2" SING N N 41 
T32 "CM'" "HM'3" SING N N 42 
# 
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 
T32 SMILES           ACDLabs              10.04 "O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O)C"                                                                                                                           
T32 InChI            InChI                1.02b "InChI=1/C12H19N2O7P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-21-22(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m0/s1/f/h13,18-19H" 
T32 InChIKey         InChI                1.02b LAMPGVURVUFMOO-PPXLWESWDY                                                                                                                                              
T32 SMILES_CANONICAL CACTVS               3.341 "C[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O)C[C@@H]1N2C=C(C)C(=O)NC2=O"                                                                                                       
T32 SMILES           CACTVS               3.341 "C[CH]1[CH](CO[P](O)(O)=O)[CH](O)C[CH]1N2C=C(C)C(=O)NC2=O"                                                                                                             
T32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)N2C=C(C(=O)NC2=O)C"                                                                                                         
T32 SMILES           "OpenEye OEToolkits" 1.5.0 "CC1C(CC(C1COP(=O)(O)O)O)N2C=C(C(=O)NC2=O)C"                                                                                                                           
# 
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 
T32 "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]methyl dihydrogen phosphate" 
T32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentyl]methyl dihydrogen phosphate"                
# 
