data_DRT
# 
_chem_comp.id                                    DRT 
_chem_comp.name                                  
;2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N2 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-27 
_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                        322.208 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     DRT 
_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        1FV8 
_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 
DRT OP3    O3P  O 0 1 N Y N 2.710  -9.041  0.646  -2.110 -1.153 -4.776 OP3    DRT 1  
DRT P      P    P 0 1 N N N 2.197  -10.472 1.166  -1.003 -0.145 -4.184 P      DRT 2  
DRT OP1    O1P  O 0 1 N N N 2.389  -11.451 0.066  0.036  0.101  -5.208 OP1    DRT 3  
DRT OP2    O2P  O 0 1 N N N 2.811  -10.732 2.493  -1.704 1.247  -3.783 OP2    DRT 4  
DRT "O5'"  O5*  O 0 1 N N N 0.634  -10.247 1.365  -0.325 -0.800 -2.878 "O5'"  DRT 5  
DRT "C5'"  C5*  C 0 1 N N N 0.146  -9.278  2.293  0.643  0.136  -2.402 "C5'"  DRT 6  
DRT "C4'"  C4*  C 0 1 N N S -0.057 -9.914  3.649  1.328  -0.427 -1.156 "C4'"  DRT 7  
DRT "O4'"  O4*  O 0 1 N N N -0.079 -11.351 3.495  0.376  -0.573 -0.078 "O4'"  DRT 8  
DRT "C3'"  C3*  C 0 1 N N R -1.374 -9.581  4.340  2.380  0.570  -0.623 "C3'"  DRT 9  
DRT "O3'"  O3*  O 0 1 N N N -1.251 -9.769  5.754  3.689  0.206  -1.067 "O3'"  DRT 10 
DRT "C2'"  C2*  C 0 1 N N N -2.322 -10.603 3.741  2.275  0.442  0.912  "C2'"  DRT 11 
DRT "C1'"  C1*  C 0 1 N N S -1.424 -11.820 3.531  1.171  -0.617 1.126  "C1'"  DRT 12 
DRT N1     N1   N 0 1 N N N -1.685 -12.550 2.274  0.352  -0.272 2.291  N1     DRT 13 
DRT C2     C2   C 0 1 N N N -2.249 -13.804 2.352  -0.295 0.906  2.324  C2     DRT 14 
DRT O2     O2   O 0 1 N N N -2.533 -14.341 3.408  -0.193 1.673  1.387  O2     DRT 15 
DRT N3     N3   N 0 1 N N N -2.469 -14.408 1.144  -1.055 1.248  3.382  N3     DRT 16 
DRT C4     C4   C 0 1 N N N -2.191 -13.900 -0.106 -1.182 0.406  4.427  C4     DRT 17 
DRT O4     O4   O 0 1 N N N -2.459 -14.560 -1.106 -1.869 0.715  5.384  O4     DRT 18 
DRT C5     C5   C 0 1 N N N -1.597 -12.582 -0.118 -0.501 -0.834 4.407  C5     DRT 19 
DRT C5M    C5M  C 0 1 N N N -1.276 -11.941 -1.431 -0.623 -1.791 5.565  C5M    DRT 20 
DRT C6     C6   C 0 1 N N N -1.371 -11.979 1.057  0.253  -1.152 3.334  C6     DRT 21 
DRT HOP3   3HOP H 0 0 N N N 2.587  -8.414  1.349  -2.491 -0.724 -5.554 HOP3   DRT 22 
DRT HOP2   2HOP H 0 0 N N N 2.507  -11.578 2.800  -2.373 1.041  -3.116 HOP2   DRT 23 
DRT "H5'"  1H5* H 0 1 N N N 0.866  -8.465  2.384  0.148  1.075  -2.152 "H5'"  DRT 24 
DRT "H5''" 2H5* H 0 0 N N N -0.804 -8.878  1.939  1.388  0.314  -3.178 "H5''" DRT 25 
DRT "H4'"  H4*  H 0 1 N N N 0.742  -9.563  4.304  1.794  -1.386 -1.381 "H4'"  DRT 26 
DRT "H3'"  H3*  H 0 1 N N N -1.685 -8.557  4.133  2.139  1.585  -0.939 "H3'"  DRT 27 
DRT "HO3'" H3T  H 0 0 N Y N -2.071 -9.561  6.184  4.306  0.826  -0.655 "HO3'" DRT 28 
DRT "H2'"  1H2* H 0 1 N N N -2.754 -10.243 2.808  1.982  1.394  1.355  "H2'"  DRT 29 
DRT "H2''" 2H2* H 0 0 N N N -3.144 -10.826 4.419  3.220  0.099  1.333  "H2''" DRT 30 
DRT "H1'"  H1*  H 0 1 N N N -1.514 -12.520 4.363  1.613  -1.605 1.253  "H1'"  DRT 31 
DRT H3     H3   H 0 1 N N N -2.878 -15.330 1.174  -1.515 2.101  3.390  H3     DRT 32 
DRT H71    1H5M H 0 1 N N N -1.779 -12.481 -2.234 -1.270 -1.358 6.328  H71    DRT 33 
DRT H72    2H5M H 0 1 N N N -1.615 -10.905 -1.424 -1.051 -2.731 5.216  H72    DRT 34 
DRT H73    3H5M H 0 1 N N N -0.199 -11.968 -1.596 0.363  -1.977 5.988  H73    DRT 35 
DRT H6     H6   H 0 1 N N N -0.909 -10.990 1.051  0.776  -2.096 3.299  H6     DRT 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 
DRT OP3   P      SING N N 1  
DRT OP3   HOP3   SING N N 2  
DRT P     OP1    DOUB N N 3  
DRT P     OP2    SING N N 4  
DRT P     "O5'"  SING N N 5  
DRT OP2   HOP2   SING N N 6  
DRT "O5'" "C5'"  SING N N 7  
DRT "C5'" "C4'"  SING N N 8  
DRT "C5'" "H5'"  SING N N 9  
DRT "C5'" "H5''" SING N N 10 
DRT "C4'" "O4'"  SING N N 11 
DRT "C4'" "C3'"  SING N N 12 
DRT "C4'" "H4'"  SING N N 13 
DRT "O4'" "C1'"  SING N N 14 
DRT "C3'" "O3'"  SING N N 15 
DRT "C3'" "C2'"  SING N N 16 
DRT "C3'" "H3'"  SING N N 17 
DRT "O3'" "HO3'" SING N N 18 
DRT "C2'" "C1'"  SING N N 19 
DRT "C2'" "H2'"  SING N N 20 
DRT "C2'" "H2''" SING N N 21 
DRT "C1'" N1     SING N N 22 
DRT "C1'" "H1'"  SING N N 23 
DRT N1    C2     SING N N 24 
DRT N1    C6     SING N N 25 
DRT C2    O2     DOUB N N 26 
DRT C2    N3     SING N N 27 
DRT N3    C4     SING N N 28 
DRT N3    H3     SING N N 29 
DRT C4    O4     DOUB N N 30 
DRT C4    C5     SING N N 31 
DRT C5    C5M    SING N N 32 
DRT C5    C6     DOUB N N 33 
DRT C5M   H71    SING N N 34 
DRT C5M   H72    SING N N 35 
DRT C5M   H73    SING N N 36 
DRT 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 
DRT SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O"                                                                                                                  
DRT InChI            InChI                1.02b "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1/f/h11,16-17H" 
DRT InChIKey         InChI                1.02b GYOZYWVXFNDGLU-CTGVDZIPDE                                                                                                                                    
DRT SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)O2)C(=O)NC1=O"                                                                                                  
DRT SMILES           CACTVS               3.341 "CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O"                                                                                                       
DRT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COP(=O)(O)O)O"                                                                                                    
DRT SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)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 
DRT "SYSTEMATIC NAME" ACDLabs              10.04 "1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione"        
DRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
