data_2DT
# 
_chem_comp.id                                    2DT 
_chem_comp.name                                  "3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         "2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-07 
_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                        306.209 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     2DT 
_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        3BDP 
_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 
2DT P      P    P 0 1 N N N 17.858 46.724 34.563 0.760  -0.138 -4.202 P      2DT 1  
2DT OP1    O1P  O 0 1 N N N 18.351 46.697 35.969 1.665  0.929  -3.722 OP1    2DT 2  
2DT OP2    O2P  O 0 1 N N N 17.623 48.032 33.871 1.622  -1.286 -4.930 OP2    2DT 3  
2DT OP3    O3P  O 0 1 N Y N 18.962 45.940 33.719 -0.296 0.483  -5.246 OP3    2DT 4  
2DT "O5'"  O5*  O 0 1 N N N 16.532 45.853 34.412 -0.031 -0.772 -2.952 "O5'"  2DT 5  
2DT N1     N1   N 0 1 N N N 15.120 42.269 35.391 -0.529 -0.306 2.235  N1     2DT 6  
2DT C6     C6   C 0 1 N N N 16.065 43.061 36.008 -0.372 -1.162 3.291  C6     2DT 7  
2DT C2     C2   C 0 1 N N N 14.891 40.973 35.808 0.107  0.878  2.213  C2     2DT 8  
2DT O2     O2   O 0 1 N N N 14.031 40.268 35.320 -0.047 1.624  1.266  O2     2DT 9  
2DT N3     N3   N 0 1 N N N 15.694 40.545 36.847 0.913  1.249  3.225  N3     2DT 10 
2DT C4     C4   C 0 1 N N N 16.648 41.276 37.517 1.091  0.435  4.286  C4     2DT 11 
2DT O4     O4   O 0 1 N N N 17.267 40.769 38.444 1.820  0.770  5.202  O4     2DT 12 
2DT C5     C5   C 0 1 N N N 16.826 42.644 37.039 0.430  -0.815 4.320  C5     2DT 13 
2DT C5M    C5M  C 0 1 N N N 17.838 43.518 37.714 0.616  -1.745 5.491  C5M    2DT 14 
2DT "C2'"  C2*  C 0 1 N N N 13.122 43.666 34.603 -2.533 0.350  0.967  "C2'"  2DT 15 
2DT "C5'"  C5*  C 0 1 N N N 15.781 45.861 33.177 -0.773 0.289  -2.351 "C5'"  2DT 16 
2DT "C4'"  C4*  C 0 1 N N S 14.637 44.873 33.227 -1.553 -0.248 -1.149 "C4'"  2DT 17 
2DT "O4'"  O4*  O 0 1 N N N 15.184 43.555 33.429 -0.651 -0.683 -0.106 "O4'"  2DT 18 
2DT "C1'"  C1*  C 0 1 N N R 14.322 42.783 34.256 -1.401 -0.682 1.119  "C1'"  2DT 19 
2DT "C3'"  C3*  C 0 1 N N N 13.626 45.074 34.352 -2.369 0.883  -0.476 "C3'"  2DT 20 
2DT HOP2   2HOP H 0 0 N N N 17.308 48.049 32.974 2.079  -0.865 -5.671 HOP2   2DT 21 
2DT HOP3   3HOP H 0 0 N N N 18.647 45.957 32.822 -0.865 -0.243 -5.534 HOP3   2DT 22 
2DT H6     H6   H 0 1 N N N 16.222 44.093 35.654 -0.887 -2.112 3.301  H6     2DT 23 
2DT HN3    HN3  H 0 1 N N N 15.568 39.580 37.154 1.365  2.107  3.193  HN3    2DT 24 
2DT H71    1H5M H 0 1 N N N 18.467 43.173 38.567 1.295  -1.290 6.212  H71    2DT 25 
2DT H72    2H5M H 0 1 N N N 18.526 43.900 36.925 -0.347 -1.929 5.965  H72    2DT 26 
2DT H73    3H5M H 0 1 N N N 17.311 44.444 38.041 1.035  -2.689 5.142  H73    2DT 27 
2DT "H2'"  1H2* H 0 1 N N N 12.186 43.407 34.054 -3.505 -0.127 1.089  "H2'"  2DT 28 
2DT "H2''" 2H2* H 0 0 N N N 12.709 43.500 35.625 -2.412 1.159  1.688  "H2''" 2DT 29 
2DT "H5'"  1H5* H 0 1 N N N 15.426 46.886 32.919 -1.470 0.704  -3.080 "H5'"  2DT 30 
2DT "H5''" 2H5* H 0 0 N N N 16.439 45.681 32.295 -0.088 1.069  -2.019 "H5''" 2DT 31 
2DT "H4'"  H4*  H 0 1 N N N 14.096 45.020 32.263 -2.208 -1.065 -1.453 "H4'"  2DT 32 
2DT "H1'"  H1*  H 0 1 N N N 13.897 41.873 33.770 -1.823 -1.672 1.296  "H1'"  2DT 33 
2DT "H3'1" 1H3* H 0 0 N N N 12.829 45.823 34.136 -3.339 1.004  -0.959 "H3'1" 2DT 34 
2DT "H3'2" 2H3* H 0 0 N N N 14.026 45.594 35.253 -1.813 1.821  -0.484 "H3'2" 2DT 35 
# 
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 
2DT P     OP1    DOUB N N 1  
2DT P     OP2    SING N N 2  
2DT P     OP3    SING N N 3  
2DT P     "O5'"  SING N N 4  
2DT OP2   HOP2   SING N N 5  
2DT OP3   HOP3   SING N N 6  
2DT "O5'" "C5'"  SING N N 7  
2DT N1    C6     SING N N 8  
2DT N1    C2     SING N N 9  
2DT N1    "C1'"  SING N N 10 
2DT C6    C5     DOUB N N 11 
2DT C6    H6     SING N N 12 
2DT C2    O2     DOUB N N 13 
2DT C2    N3     SING N N 14 
2DT N3    C4     SING N N 15 
2DT N3    HN3    SING N N 16 
2DT C4    O4     DOUB N N 17 
2DT C4    C5     SING N N 18 
2DT C5    C5M    SING N N 19 
2DT C5M   H71    SING N N 20 
2DT C5M   H72    SING N N 21 
2DT C5M   H73    SING N N 22 
2DT "C2'" "C1'"  SING N N 23 
2DT "C2'" "C3'"  SING N N 24 
2DT "C2'" "H2'"  SING N N 25 
2DT "C2'" "H2''" SING N N 26 
2DT "C5'" "C4'"  SING N N 27 
2DT "C5'" "H5'"  SING N N 28 
2DT "C5'" "H5''" SING N N 29 
2DT "C4'" "O4'"  SING N N 30 
2DT "C4'" "C3'"  SING N N 31 
2DT "C4'" "H4'"  SING N N 32 
2DT "O4'" "C1'"  SING N N 33 
2DT "C1'" "H1'"  SING N N 34 
2DT "C3'" "H3'1" SING N N 35 
2DT "C3'" "H3'2" SING N N 36 
# 
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 
2DT SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(CC2)COP(=O)(O)O"                                                                                                              
2DT InChI            InChI                1.02b "InChI=1/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1/f/h11,15-16H" 
2DT InChIKey         InChI                1.02b WVNRRNJFRREKAR-OBJBHYQUDS                                                                                                                             
2DT SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@H]2CC[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O"                                                                                                   
2DT SMILES           CACTVS               3.341 "CC1=CN([CH]2CC[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O"                                                                                                      
2DT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)O"                                                                                                      
2DT SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=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 
2DT "SYSTEMATIC NAME" ACDLabs              10.04 "[(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate" 
2DT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate"                         
# 
