data_23T
# 
_chem_comp.id                                    23T 
_chem_comp.name                                  "2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N2 O13 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        466.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     23T 
_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        2HHW 
_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 
23T PA     PA   P 0 1 N N S 128.876 -26.829 42.254 1.605  -1.481 0.040  PA     23T 1  
23T O1A    O1A  O 0 1 N N N 129.722 -27.884 42.855 1.454  -0.572 -1.117 O1A    23T 2  
23T O2A    O2A  O 0 1 N N N 127.819 -26.221 43.304 2.132  -2.915 -0.469 O2A    23T 3  
23T "O5'"  O5*  O 0 1 N N N 128.014 -27.337 40.992 0.181  -1.661 0.770  "O5'"  23T 4  
23T "C5'"  C5*  C 0 1 N N N 128.670 -27.973 39.892 -0.742 -2.103 -0.227 "C5'"  23T 5  
23T "C4'"  C4*  C 0 1 N N S 128.308 -27.284 38.575 -2.122 -2.294 0.404  "C4'"  23T 6  
23T "O4'"  O4*  O 0 1 N N N 126.889 -27.270 38.341 -2.712 -1.019 0.743  "O4'"  23T 7  
23T "C1'"  C1*  C 0 1 N N R 126.579 -26.065 37.618 -4.132 -1.227 0.835  "C1'"  23T 8  
23T N1     N1   N 0 1 N N N 125.817 -25.144 38.491 -4.842 -0.032 0.371  N1     23T 9  
23T C6     C6   C 0 1 N N N 125.852 -25.274 39.885 -5.785 0.549  1.173  C6     23T 10 
23T C2     C2   C 0 1 N N N 125.099 -24.095 37.905 -4.560 0.482  -0.840 C2     23T 11 
23T O2     O2   O 0 1 N N N 125.047 -23.997 36.680 -3.719 -0.052 -1.537 O2     23T 12 
23T N3     N3   N 0 1 N N N 124.431 -23.170 38.714 -5.198 1.578  -1.291 N3     23T 13 
23T C4     C4   C 0 1 N N N 124.486 -23.300 40.108 -6.137 2.178  -0.533 C4     23T 14 
23T O4     O4   O 0 1 N N N 123.932 -22.462 40.817 -6.714 3.170  -0.940 O4     23T 15 
23T C5     C5   C 0 1 N N N 125.188 -24.351 40.686 -6.439 1.650  0.746  C5     23T 16 
23T C5M    C5M  C 0 1 N N N 125.222 -24.502 42.209 -7.482 2.305  1.615  C5M    23T 17 
23T "C2'"  C2*  C 0 1 N N N 127.933 -25.423 37.302 -4.481 -2.427 -0.066 "C2'"  23T 18 
23T "C3'"  C3*  C 0 1 N N N 128.706 -25.810 38.561 -3.115 -2.893 -0.624 "C3'"  23T 19 
23T O3A    O3A  O 0 1 N N N 129.729 -25.569 41.723 2.666  -0.858 1.079  O3A    23T 20 
23T PB     PB   P 0 1 N N R 131.322 -25.436 41.934 3.855  -0.219 0.201  PB     23T 21 
23T O1B    O1B  O 0 1 N N N 131.456 -24.215 40.892 3.279  0.557  -0.920 O1B    23T 22 
23T O2B    O2B  O 0 1 N N N 131.772 -26.807 41.610 4.784  -1.397 -0.383 O2B    23T 23 
23T O3B    O3B  O 0 1 N N N 131.202 -24.907 43.450 4.742  0.755  1.128  O3B    23T 24 
23T PG     PG   P 0 1 N N N 132.076 -25.571 44.628 5.539  1.742  0.136  PG     23T 25 
23T O1G    O1G  O 0 1 N N N 133.547 -24.931 44.491 6.131  2.982  0.976  O1G    23T 26 
23T O2G    O2G  O 0 1 N N N 132.228 -27.133 44.269 4.615  2.247  -0.904 O2G    23T 27 
23T O3G    O3G  O 0 1 N N N 131.473 -25.349 45.961 6.747  0.940  -0.562 O3G    23T 28 
23T HO2A   HO2A H 0 0 N N N 128.242 -26.101 44.146 2.216  -3.476 0.314  HO2A   23T 29 
23T "H5'1" 1H5* H 0 0 N N N 128.344 -29.023 39.844 -0.399 -3.050 -0.645 "H5'1" 23T 30 
23T "H5'2" 2H5* H 0 0 N N N 129.758 -27.915 40.040 -0.805 -1.358 -1.020 "H5'2" 23T 31 
23T "H4'"  H4*  H 0 1 N N N 128.849 -27.864 37.813 -2.054 -2.930 1.287  "H4'"  23T 32 
23T "H1'"  H1*  H 0 1 N N N 125.984 -26.273 36.716 -4.408 -1.445 1.867  "H1'"  23T 33 
23T H6     H6   H 0 1 N N N 126.394 -26.091 40.338 -6.005 0.130  2.144  H6     23T 34 
23T HN3    HN3  H 0 1 N N N 123.917 -22.419 38.299 -4.983 1.936  -2.167 HN3    23T 35 
23T H5M1   1H5M H 0 0 N N N 124.332 -24.024 42.645 -7.009 3.057  2.246  H5M1   23T 36 
23T H5M2   2H5M H 0 0 N N N 126.128 -24.020 42.605 -8.234 2.780  0.985  H5M2   23T 37 
23T H5M3   3H5M H 0 0 N N N 125.230 -25.570 42.472 -7.957 1.551  2.242  H5M3   23T 38 
23T "H2'1" 1H2* H 0 0 N N N 127.895 -24.343 37.098 -4.945 -3.221 0.519  "H2'1" 23T 39 
23T "H2'2" 2H2* H 0 0 N N N 128.389 -25.820 36.383 -5.139 -2.116 -0.878 "H2'2" 23T 40 
23T "H3'1" 1H3* H 0 0 N N N 129.785 -25.595 38.558 -3.051 -3.981 -0.638 "H3'1" 23T 41 
23T "H3'2" 2H3* H 0 0 N N N 128.398 -25.257 39.461 -2.940 -2.482 -1.619 "H3'2" 23T 42 
23T HO2B   HO2B H 0 0 N N N 131.868 -26.895 40.669 5.138  -1.876 0.378  HO2B   23T 43 
23T HO1G   HO1G H 0 0 N N N 133.754 -24.805 43.572 6.600  3.547  0.346  HO1G   23T 44 
23T HO3G   HO3G H 0 0 N N N 132.160 -25.301 46.616 7.324  0.629  0.149  HO3G   23T 45 
# 
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 
23T PA    O1A    DOUB N N 1  
23T PA    O2A    SING N N 2  
23T PA    "O5'"  SING N N 3  
23T PA    O3A    SING N N 4  
23T O2A   HO2A   SING N N 5  
23T "O5'" "C5'"  SING N N 6  
23T "C5'" "C4'"  SING N N 7  
23T "C5'" "H5'1" SING N N 8  
23T "C5'" "H5'2" SING N N 9  
23T "C4'" "O4'"  SING N N 10 
23T "C4'" "C3'"  SING N N 11 
23T "C4'" "H4'"  SING N N 12 
23T "O4'" "C1'"  SING N N 13 
23T "C1'" N1     SING N N 14 
23T "C1'" "C2'"  SING N N 15 
23T "C1'" "H1'"  SING N N 16 
23T N1    C6     SING N N 17 
23T N1    C2     SING N N 18 
23T C6    C5     DOUB N N 19 
23T C6    H6     SING N N 20 
23T C2    O2     DOUB N N 21 
23T C2    N3     SING N N 22 
23T N3    C4     SING N N 23 
23T N3    HN3    SING N N 24 
23T C4    O4     DOUB N N 25 
23T C4    C5     SING N N 26 
23T C5    C5M    SING N N 27 
23T C5M   H5M1   SING N N 28 
23T C5M   H5M2   SING N N 29 
23T C5M   H5M3   SING N N 30 
23T "C2'" "C3'"  SING N N 31 
23T "C2'" "H2'1" SING N N 32 
23T "C2'" "H2'2" SING N N 33 
23T "C3'" "H3'1" SING N N 34 
23T "C3'" "H3'2" SING N N 35 
23T O3A   PB     SING N N 36 
23T PB    O1B    DOUB N N 37 
23T PB    O2B    SING N N 38 
23T PB    O3B    SING N N 39 
23T O2B   HO2B   SING N N 40 
23T O3B   PG     SING N N 41 
23T PG    O1G    SING N N 42 
23T PG    O2G    DOUB N N 43 
23T PG    O3G    SING N N 44 
23T O1G   HO1G   SING N N 45 
23T O3G   HO3G   SING N N 46 
# 
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 
23T InChI            InChI                1.02b InChI=1/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1/f/h11,15-16,18,20H 
23T InChIKey         InChI                1.02b URGJWIFLBWJRMF-PTPFDUATDW                                                                                                                                                                             
23T SMILES_CANONICAL CACTVS               3.341 CC1=CN([C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O                                                                                                                           
23T SMILES           CACTVS               3.341 CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O                                                                                                                                  
23T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O                                                                                                                                
23T SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           23T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "(hydroxy-phosphonooxy-phosphoryl) [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate" 
# 
