data_T5A
# 
_chem_comp.id                                    T5A 
_chem_comp.name                                  "P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 N7 O23 P5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        891.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T5A 
_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        3TMK 
_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 
T5A N1B    BN1  N 0 1 N N N 29.434 39.375 18.854 -0.041 1.135  -11.695 N1B    T5A 1  
T5A C6B    BC6  C 0 1 N N N 29.812 40.546 18.322 0.166  2.281  -12.412 C6B    T5A 2  
T5A C2B    BC2  C 0 1 N N N 28.604 39.290 20.004 0.917  0.194  -11.613 C2B    T5A 3  
T5A O2B    BO2  O 0 1 N N N 28.273 38.178 20.460 0.711  -0.816 -10.970 O2B    T5A 4  
T5A N3B    BN3  N 0 1 N N N 28.188 40.501 20.510 2.101  0.357  -12.233 N3B    T5A 5  
T5A C4B    BC4  C 0 1 N N N 28.578 41.730 20.088 2.343  1.471  -12.953 C4B    T5A 6  
T5A O4B    BO4  O 0 1 N N N 28.357 42.768 20.716 3.414  1.619  -13.515 O4B    T5A 7  
T5A C5B    BC5  C 0 1 N N N 29.382 41.695 18.816 1.345  2.471  -13.043 C5B    T5A 8  
T5A C7B    BC7  C 0 1 N N N 29.706 42.963 18.037 1.592  3.727  -13.839 C7B    T5A 9  
T5A C5E    BC5* C 0 1 N N N 32.993 37.351 16.405 -1.646 -0.860 -7.835  C5E    T5A 10 
T5A C4E    BC4* C 0 1 N N R 31.761 37.052 17.311 -2.092 -0.193 -9.138  C4E    T5A 11 
T5A O4E    BO4* O 0 1 N N N 31.484 38.302 18.018 -1.095 0.744  -9.602  O4E    T5A 12 
T5A C1E    BC1* C 0 1 N N R 30.100 38.109 18.345 -1.319 0.929  -11.009 C1E    T5A 13 
T5A C2E    BC2* C 0 1 N N N 29.539 37.567 16.945 -1.999 -0.347 -11.540 C2E    T5A 14 
T5A C3E    BC3* C 0 1 N N S 30.600 36.608 16.458 -2.175 -1.233 -10.284 C3E    T5A 15 
T5A O3E    BO3* O 0 1 N N N 30.153 35.271 16.617 -3.447 -1.884 -10.292 O3E    T5A 16 
T5A PA     PA   P 0 1 N N R 33.654 38.995 14.289 -1.106 -0.648 -5.463  PA     T5A 17 
T5A O1A    O1A  O 0 1 N N N 34.837 39.685 14.877 0.336  -1.317 -5.712  O1A    T5A 18 
T5A O2A    O2A  O 0 1 N N N 32.809 39.796 13.336 -2.087 -1.703 -5.127  O2A    T5A 19 
T5A O5E    BO5* O 0 1 N N N 32.658 38.377 15.441 -1.579 0.119  -6.797  O5E    T5A 20 
T5A O3A    O3A  O 0 1 N N N 34.021 37.667 13.626 -1.008 0.401  -4.246  O3A    T5A 21 
T5A PB     PB   P 0 1 N N S 35.009 37.194 12.416 -0.533 -0.429 -2.952  PB     T5A 22 
T5A O1B    O1B  O 0 1 N N N 35.398 35.818 12.633 0.784  -1.047 -3.219  O1B    T5A 23 
T5A O2X    O2B  O 0 1 N N N 35.924 38.311 12.131 -1.610 -1.581 -2.628  O2X    T5A 24 
T5A O3B    O3B  O 0 1 N N N 33.992 37.199 11.130 -0.413 0.564  -1.690  O3B    T5A 25 
T5A PC     PC   P 0 1 N N N 32.745 36.422 10.623 0.063  -0.328 -0.439  PC     T5A 26 
T5A O1C    O1C  O 0 1 N N N 32.709 34.989 10.900 -0.936 -1.389 -0.179  O1C    T5A 27 
T5A O2C    O2C  O 0 1 N N N 31.670 37.389 10.941 1.486  -1.003 -0.772  O2C    T5A 28 
T5A O3C    O3C  O 0 1 N N N 33.041 36.640 9.037  0.204  0.605  0.864   O3C    T5A 29 
T5A PD     PD   P 0 1 N N S 32.623 37.678 7.972  0.681  -0.347 2.071   PD     T5A 30 
T5A O1D    O1D  O 0 1 N N N 33.152 39.033 8.209  2.094  -1.021 1.695   O1D    T5A 31 
T5A O2D    O2D  O 0 1 N N N 31.167 37.423 7.821  -0.327 -1.407 2.291   O2D    T5A 32 
T5A O3D    O3D  O 0 1 N N N 33.409 37.152 6.658  0.843  0.527  3.413   O3D    T5A 33 
T5A PE     PE   P 0 1 N N R 34.669 37.611 5.781  1.320  -0.483 4.572   PE     T5A 34 
T5A O1E    O1E  O 0 1 N N N 34.302 38.907 5.123  0.211  -1.634 4.770   O1E    T5A 35 
T5A O2E    O2E  O 0 1 N N N 35.863 37.589 6.683  2.609  -1.100 4.188   O2E    T5A 36 
T5A O5F    AO5* O 0 1 N N N 34.618 36.309 4.920  1.502  0.328  5.950   O5F    T5A 37 
T5A C5F    AC5* C 0 1 N N N 35.195 35.129 5.369  1.924  -0.618 6.934   C5F    T5A 38 
T5A C4F    AC4* C 0 1 N N R 35.595 34.240 4.186  2.117  0.092  8.275   C4F    T5A 39 
T5A O4F    AO4* O 0 1 N N N 34.497 34.164 3.223  0.870  0.657  8.713   O4F    T5A 40 
T5A C1F    AC1* C 0 1 N N R 34.994 34.705 1.940  0.849  0.568  10.154  C1F    T5A 41 
T5A C2F    AC2* C 0 1 N N R 36.172 35.534 2.341  1.468  -0.823 10.439  C2F    T5A 42 
T5A O2F    AO2* O 0 1 N N N 36.915 36.024 1.219  2.046  -0.866 11.745  O2F    T5A 43 
T5A C3F    AC3* C 0 1 N N S 36.886 34.699 3.446  2.564  -0.921 9.346   C3F    T5A 44 
T5A O3F    AO3* O 0 1 N N N 37.583 33.477 3.048  3.839  -0.562 9.883   O3F    T5A 45 
T5A N9A    AN9  N 0 1 Y N N 33.957 35.495 1.178  -0.525 0.637  10.655  N9A    T5A 46 
T5A C4A    AC4  C 0 1 Y N N 33.094 34.924 0.273  -0.920 1.116  11.879  C4A    T5A 47 
T5A N3A    AN3  N 0 1 Y N N 33.233 33.704 -0.323 -0.294 1.639  12.928  N3A    T5A 48 
T5A C2A    AC2  C 0 1 Y N N 32.258 33.477 -1.245 -0.971 2.024  13.990  C2A    T5A 49 
T5A N1A    AN1  N 0 1 Y N N 31.244 34.280 -1.578 -2.285 1.918  14.070  N1A    T5A 50 
T5A C6A    AC6  C 0 1 Y N N 31.187 35.541 -1.037 -2.996 1.411  13.068  C6A    T5A 51 
T5A N6A    AN6  N 0 1 N N N 30.275 36.442 -1.463 -4.373 1.304  13.161  N6A    T5A 52 
T5A C5A    AC5  C 0 1 Y N N 32.166 35.887 -0.038 -2.319 0.987  11.913  C5A    T5A 53 
T5A N7A    AN7  N 0 1 Y N N 32.437 37.093 0.668  -2.697 0.439  10.733  N7A    T5A 54 
T5A C8A    AC8  C 0 1 Y N N 33.539 36.812 1.326  -1.646 0.233  9.993   C8A    T5A 55 
T5A HB6    HB6  H 0 1 N N N 30.494 40.564 17.455 -0.607 3.032  -12.472 HB6    T5A 56 
T5A HN3    HN3  H 0 1 N N N 27.519 40.486 21.280 2.781  -0.330 -12.164 HN3    T5A 57 
T5A HB71   1HB7 H 0 0 N N N 29.343 43.931 18.453 2.593  3.693  -14.269 HB71   T5A 58 
T5A HB72   2HB7 H 0 0 N N N 30.807 43.022 17.871 0.855  3.801  -14.638 HB72   T5A 59 
T5A HB73   3HB7 H 0 0 N N N 29.342 42.854 16.988 1.507  4.594  -13.184 HB73   T5A 60 
T5A HB51   1HB5 H 0 0 N N N 33.896 37.616 17.001 -2.363 -1.633 -7.559  HB51   T5A 61 
T5A HB52   2HB5 H 0 0 N N N 33.386 36.429 15.915 -0.663 -1.309 -7.975  HB52   T5A 62 
T5A HB4    HB4  H 0 1 N N N 31.946 36.227 18.038 -3.052 0.305  -9.003  HB4    T5A 63 
T5A HB1    HB1  H 0 1 N N N 29.905 37.411 19.193 -1.968 1.790  -11.171 HB1    T5A 64 
T5A HB21   1HB2 H 0 0 N N N 28.517 37.123 17.005 -2.968 -0.109 -11.978 HB21   T5A 65 
T5A HB22   2HB2 H 0 0 N N N 29.282 38.370 16.215 -1.360 -0.843 -12.271 HB22   T5A 66 
T5A HB3    HB3  H 0 1 N N N 30.867 36.622 15.375 -1.368 -1.962 -10.206 HB3    T5A 67 
T5A "HB'3" 3HB* H 0 0 N N N 29.421 34.991 16.079 -3.468 -2.447 -11.079 "HB'3" T5A 68 
T5A HO1A   AHO1 H 0 0 N N N 35.370 39.179 15.478 0.945  -0.597 -5.928  HO1A   T5A 69 
T5A HO2B   BHO2 H 0 0 N N N 36.499 38.035 11.426 -2.452 -1.136 -2.460  HO2B   T5A 70 
T5A HO2C   CHO2 H 0 0 N N N 30.907 36.914 10.631 2.107  -0.279 -0.934  HO2C   T5A 71 
T5A HO1D   DHO1 H 0 0 N N N 32.894 39.671 7.554  2.722  -0.297 1.560   HO1D   T5A 72 
T5A HO1E   EHO1 H 0 0 N N N 35.049 39.179 4.603  -0.610 -1.190 5.018   HO1E   T5A 73 
T5A HA51   1HA5 H 0 0 N N N 36.055 35.322 6.051  1.166  -1.394 7.040   HA51   T5A 74 
T5A HA52   2HA5 H 0 0 N N N 34.532 34.590 6.085  2.866  -1.070 6.624   HA52   T5A 75 
T5A HA4    HA4  H 0 1 N N N 35.817 33.239 4.626  2.865  0.878  8.174   HA4    T5A 76 
T5A HA1    HA1  H 0 1 N N N 35.261 33.895 1.221  1.458  1.357  10.596  HA1    T5A 77 
T5A HC2    HC2  H 0 1 N N N 35.922 36.522 2.793  0.725  -1.611 10.318  HC2    T5A 78 
T5A HO2    HO2  H 0 1 N N N 37.663 36.550 1.473  2.412  -1.754 11.860  HO2    T5A 79 
T5A HC3    HC3  H 0 1 N N N 37.688 35.288 3.947  2.597  -1.927 8.928   HC3    T5A 80 
T5A HA3    HA3  H 0 1 N N N 38.370 33.757 2.596  4.035  -1.197 10.586  HA3    T5A 81 
T5A HA2    HA2  H 0 1 N N N 32.294 32.520 -1.792 -0.431 2.441  14.827  HA2    T5A 82 
T5A HA61   1HA6 H 0 0 N N N 30.232 37.378 -1.061 -4.829 1.600  13.964  HA61   T5A 83 
T5A HA62   2HA6 H 0 0 N N N 29.350 36.019 -1.379 -4.881 0.932  12.423  HA62   T5A 84 
T5A HA8    HA8  H 0 1 N N N 34.048 37.584 1.926  -1.660 -0.193 9.002   HA8    T5A 85 
# 
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 
T5A N1B C6B    SING N N 1  
T5A N1B C2B    SING N N 2  
T5A N1B C1E    SING N N 3  
T5A C6B C5B    DOUB N N 4  
T5A C6B HB6    SING N N 5  
T5A C2B O2B    DOUB N N 6  
T5A C2B N3B    SING N N 7  
T5A N3B C4B    SING N N 8  
T5A N3B HN3    SING N N 9  
T5A C4B O4B    DOUB N N 10 
T5A C4B C5B    SING N N 11 
T5A C5B C7B    SING N N 12 
T5A C7B HB71   SING N N 13 
T5A C7B HB72   SING N N 14 
T5A C7B HB73   SING N N 15 
T5A C5E C4E    SING N N 16 
T5A C5E O5E    SING N N 17 
T5A C5E HB51   SING N N 18 
T5A C5E HB52   SING N N 19 
T5A C4E O4E    SING N N 20 
T5A C4E C3E    SING N N 21 
T5A C4E HB4    SING N N 22 
T5A O4E C1E    SING N N 23 
T5A C1E C2E    SING N N 24 
T5A C1E HB1    SING N N 25 
T5A C2E C3E    SING N N 26 
T5A C2E HB21   SING N N 27 
T5A C2E HB22   SING N N 28 
T5A C3E O3E    SING N N 29 
T5A C3E HB3    SING N N 30 
T5A O3E "HB'3" SING N N 31 
T5A PA  O1A    SING N N 32 
T5A PA  O2A    DOUB N N 33 
T5A PA  O5E    SING N N 34 
T5A PA  O3A    SING N N 35 
T5A O1A HO1A   SING N N 36 
T5A O3A PB     SING N N 37 
T5A PB  O1B    DOUB N N 38 
T5A PB  O2X    SING N N 39 
T5A PB  O3B    SING N N 40 
T5A O2X HO2B   SING N N 41 
T5A O3B PC     SING N N 42 
T5A PC  O1C    DOUB N N 43 
T5A PC  O2C    SING N N 44 
T5A PC  O3C    SING N N 45 
T5A O2C HO2C   SING N N 46 
T5A O3C PD     SING N N 47 
T5A PD  O1D    SING N N 48 
T5A PD  O2D    DOUB N N 49 
T5A PD  O3D    SING N N 50 
T5A O1D HO1D   SING N N 51 
T5A O3D PE     SING N N 52 
T5A PE  O1E    SING N N 53 
T5A PE  O2E    DOUB N N 54 
T5A PE  O5F    SING N N 55 
T5A O1E HO1E   SING N N 56 
T5A O5F C5F    SING N N 57 
T5A C5F C4F    SING N N 58 
T5A C5F HA51   SING N N 59 
T5A C5F HA52   SING N N 60 
T5A C4F O4F    SING N N 61 
T5A C4F C3F    SING N N 62 
T5A C4F HA4    SING N N 63 
T5A O4F C1F    SING N N 64 
T5A C1F C2F    SING N N 65 
T5A C1F N9A    SING N N 66 
T5A C1F HA1    SING N N 67 
T5A C2F O2F    SING N N 68 
T5A C2F C3F    SING N N 69 
T5A C2F HC2    SING N N 70 
T5A O2F HO2    SING N N 71 
T5A C3F O3F    SING N N 72 
T5A C3F HC3    SING N N 73 
T5A O3F HA3    SING N N 74 
T5A N9A C4A    SING Y N 75 
T5A N9A C8A    SING Y N 76 
T5A C4A N3A    SING Y N 77 
T5A C4A C5A    DOUB Y N 78 
T5A N3A C2A    DOUB Y N 79 
T5A C2A N1A    SING Y N 80 
T5A C2A HA2    SING N N 81 
T5A N1A C6A    DOUB Y N 82 
T5A C6A N6A    SING N N 83 
T5A C6A C5A    SING Y N 84 
T5A N6A HA61   SING N N 85 
T5A N6A HA62   SING N N 86 
T5A C5A N7A    SING Y N 87 
T5A N7A C8A    DOUB Y N 88 
T5A C8A HA8    SING N N 89 
# 
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 
T5A InChI            InChI                1.02b 
;InChI=1/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1/f/h25,33,35,37,39,41H,21H2
;
T5A InChIKey         InChI                1.02b JCFDSPQTEMXXLO-FKUKVIDBDA 
T5A SMILES_CANONICAL CACTVS               3.341 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O 
T5A SMILES           CACTVS               3.341 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O 
T5A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O 
T5A SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           T5A 
_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        
;[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
;
# 
