data_4TA
# 
_chem_comp.id                                    4TA 
_chem_comp.name                                  "P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C20 H25 N7 O20 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2003-05-20 
_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                        807.342 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     4TA 
_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        1P73 
_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 
4TA C5M    C5M    C 0  1 N N N 95.820  89.344 -12.301 -9.427  5.875  1.795  C5M    4TA 1  
4TA C5     C5     C 0  1 N N N 97.106  90.073 -12.054 -9.043  4.696  0.939  C5     4TA 2  
4TA C6     C6     C 0  1 N N N 97.945  90.391 -13.109 -9.149  3.438  1.420  C6     4TA 3  
4TA N1     N1     N 0  1 N N N 99.100  91.041 -12.869 -8.797  2.378  0.629  N1     4TA 4  
4TA C1B    C1*    C 0  1 N N R 99.983  91.398 -13.981 -8.912  1.014  1.151  C1B    4TA 5  
4TA C2B    C2*    C 0  1 N N N 100.834 90.247 -14.483 -9.969  0.233  0.346  C2B    4TA 6  
4TA C3B    C3*    C 0  1 N N S 100.902 90.490 -15.979 -9.192  -0.979 -0.223 C3B    4TA 7  
4TA O3B    O3*    O 0  1 N N N 102.121 91.113 -16.327 -9.979  -2.170 -0.148 O3B    4TA 8  
4TA C4B    C4*    C 0  1 N N R 99.771  91.449 -16.322 -7.972  -1.060 0.729  C4B    4TA 9  
4TA C5B    C5*    C 0  1 N N N 98.723  90.809 -17.234 -6.797  -1.759 0.042  C5B    4TA 10 
4TA "O5'"  O5*    O 0  1 N N N 98.934  89.395 -17.313 -5.729  -1.924 0.977  "O5'"  4TA 11 
4TA PD     PD     P 0  1 N N N 97.830  88.413 -17.922 -4.533  -2.661 0.190  PD     4TA 12 
4TA O2D    O2D    O -1 1 N N N 97.358  87.493 -16.831 -4.172  -1.851 -1.075 O2D    4TA 13 
4TA O1D    O1D    O 0  1 N N N 96.882  89.191 -18.805 -4.984  -4.081 -0.219 O1D    4TA 14 
4TA OCD    OCD    O 0  1 N N N 98.638  87.462 -18.906 -3.243  -2.763 1.149  OCD    4TA 15 
4TA PC     PC     P 0  1 N N N 99.549  87.924 -20.147 -1.970  -2.997 0.192  PC     4TA 16 
4TA O1C    O1C    O -1 1 N N N 98.973  89.073 -20.937 -2.045  -2.030 -1.011 O1C    4TA 17 
4TA O2C    O2C    O 0  1 N N N 100.967 87.982 -19.632 -1.970  -4.455 -0.319 O2C    4TA 18 
4TA OBC    OBC    O 0  1 N N N 99.431  86.574 -21.038 -0.618  -2.719 1.020  OBC    4TA 19 
4TA PB     PB     P 0  1 N N N 98.316  85.408 -20.869 0.543   -2.444 -0.062 PB     4TA 20 
4TA O2B    O2B    O -1 1 N N N 96.933  85.989 -20.778 0.015   -1.482 -1.150 O2B    4TA 21 
4TA O1B    O1B    O 0  1 N N N 98.811  84.416 -19.848 0.965   -3.779 -0.715 O1B    4TA 22 
4TA OAB    OAB    O 0  1 N N N 98.409  84.625 -22.262 1.813   -1.779 0.671  OAB    4TA 23 
4TA PA     PA     P 0  1 N N N 98.116  85.250 -23.716 2.685   -1.056 -0.474 PA     4TA 24 
4TA O1A    O1A    O -1 1 N N N 96.873  84.577 -24.242 1.748   -0.261 -1.410 O1A    4TA 25 
4TA O2A    O2A    O 0  1 N N N 98.202  86.762 -23.730 3.446   -2.123 -1.292 O2A    4TA 26 
4TA OA     OA     O 0  1 N N N 99.378  84.613 -24.484 3.740   -0.051 0.210  OA     4TA 27 
4TA "C5'"  "C5'"  C 0  1 N N N 100.718 84.784 -24.026 4.397   0.643  -0.852 "C5'"  4TA 28 
4TA "C4'"  "C4'"  C 0  1 N N R 101.677 84.827 -25.221 5.419   1.620  -0.267 "C4'"  4TA 29 
4TA "O1'"  "O1'"  O 0  1 N N N 101.922 83.511 -25.735 6.480   0.893  0.373  "O1'"  4TA 30 
4TA "C1'"  "C1'"  C 0  1 N N R 101.352 83.355 -27.043 7.692   1.653  0.175  "C1'"  4TA 31 
4TA "C2'"  "C2'"  C 0  1 N N R 100.539 84.625 -27.320 7.567   2.158  -1.285 "C2'"  4TA 32 
4TA "O2'"  "O2'"  O 0  1 N N N 100.649 85.107 -28.642 8.336   3.347  -1.481 "O2'"  4TA 33 
4TA "C3'"  "C3'"  C 0  1 N N S 101.107 85.652 -26.364 6.049   2.458  -1.397 "C3'"  4TA 34 
4TA "O3'"  "O3'"  O 0  1 N N N 102.148 86.388 -26.988 5.798   3.850  -1.197 "O3'"  4TA 35 
4TA N9A    N9A    N 0  1 Y N N 100.488 82.136 -27.045 8.870   0.796  0.330  N9A    4TA 36 
4TA C8A    C8A    C 0  1 Y N N 99.221  81.881 -26.609 8.909   -0.557 0.172  C8A    4TA 37 
4TA N7A    N7A    N 0  1 Y N N 98.852  80.567 -26.845 10.116  -0.995 0.384  N7A    4TA 38 
4TA C5A    C5A    C 0  1 Y N N 99.980  80.032 -27.451 10.926  0.047  0.689  C5A    4TA 39 
4TA C4A    C4A    C 0  1 Y N N 100.933 80.991 -27.552 10.138  1.210  0.653  C4A    4TA 40 
4TA N3A    N3A    N 0  1 Y N N 102.144 80.743 -28.107 10.702  2.381  0.926  N3A    4TA 41 
4TA C2A    C2A    C 0  1 Y N N 102.414 79.508 -28.567 11.983  2.458  1.217  C2A    4TA 42 
4TA N1A    N1A    N 0  1 Y N N 101.493 78.529 -28.480 12.765  1.395  1.258  N1A    4TA 43 
4TA C6A    C6A    C 0  1 Y N N 100.270 78.762 -27.928 12.289  0.180  1.005  C6A    4TA 44 
4TA N6A    N6A    N 0  1 N N N 99.337  77.778 -27.838 13.117  -0.929 1.051  N6A    4TA 45 
4TA "O4'"  O4*    O 0  1 N N N 99.176  91.830 -15.079 -7.659  0.325  0.998  "O4'"  4TA 46 
4TA C2     C2     C 0  1 N N N 99.465  91.404 -11.552 -8.346  2.578  -0.623 C2     4TA 47 
4TA O2     O2     O 0  1 N N N 100.535 92.005 -11.355 -8.038  1.621  -1.308 O2     4TA 48 
4TA N3     N3     N 0  1 N N N 98.673  91.122 -10.500 -8.230  3.820  -1.127 N3     4TA 49 
4TA C4     C4     C 0  1 N N N 97.512  90.473 -10.691 -8.572  4.891  -0.382 C4     4TA 50 
4TA O4     O4     O 0  1 N N N 96.796  90.208 -9.717  -8.468  6.015  -0.837 O4     4TA 51 
4TA H5M1   1H5M   H 0  0 N N N 96.051  88.407 -12.860 -8.557  6.214  2.357  H5M1   4TA 52 
4TA H5M2   2H5M   H 0  0 N N N 95.145  89.088 -11.452 -9.786  6.684  1.158  H5M2   4TA 53 
4TA H5M3   3H5M   H 0  0 N N N 95.232  89.917 -13.055 -10.215 5.580  2.487  H5M3   4TA 54 
4TA H6     H6     H 0  1 N N N 97.691  90.124 -14.149 -9.510  3.270  2.423  H6     4TA 55 
4TA H1B    H1*    H 0  1 N N N 100.668 92.189 -13.597 -9.194  1.043  2.203  H1B    4TA 56 
4TA "H2'1" 1H2*   H 0  0 N N N 100.463 89.236 -14.194 -10.774 -0.102 0.999  "H2'1" 4TA 57 
4TA "H2'2" 2H2*   H 0  0 N N N 101.826 90.152 -13.983 -10.363 0.848  -0.464 "H2'2" 4TA 58 
4TA H3B    H3*    H 0  1 N N N 100.822 89.522 -16.526 -8.873  -0.791 -1.248 H3B    4TA 59 
4TA H1     H1     H 0  1 N N N 102.164 91.265 -17.264 -10.766 -2.019 -0.689 H1     4TA 60 
4TA H4B    H4*    H 0  1 N N N 100.173 92.326 -16.881 -8.239  -1.577 1.651  H4B    4TA 61 
4TA "H5'1" 1H5*   H 0  0 N N N 98.702  91.284 -18.242 -7.117  -2.735 -0.321 "H5'1" 4TA 62 
4TA "H5'2" 2H5*   H 0  0 N N N 97.684  91.058 -16.914 -6.456  -1.153 -0.797 "H5'2" 4TA 63 
4TA H5B    "1H5'" H 0  1 N N N 101.009 84.005 -23.284 4.907   -0.075 -1.494 H5B    4TA 64 
4TA H5D    "2H5'" H 0  1 N N N 100.825 85.680 -23.371 3.660   1.194  -1.436 H5D    4TA 65 
4TA "H4'"  "H4'"  H 0  1 N N N 102.621 85.286 -24.845 4.933   2.278  0.454  "H4'"  4TA 66 
4TA "H1'"  "H1'"  H 0  1 N N N 102.125 83.223 -27.836 7.736   2.493  0.869  "H1'"  4TA 67 
4TA "H2'"  "H2'"  H 0  1 N N N 99.453  84.413 -27.183 7.866   1.384  -1.991 "H2'"  4TA 68 
4TA H2     H2     H 0  1 N N N 100.145 85.894 -28.814 8.217   3.608  -2.404 H2     4TA 69 
4TA "H3'"  "H3'"  H 0  1 N N N 100.339 86.388 -26.029 5.668   2.138  -2.367 "H3'"  4TA 70 
4TA H3     H3     H 0  1 N N N 101.792 86.904 -27.702 6.266   4.322  -1.899 H3     4TA 71 
4TA H8A    H8A    H 0  1 N N N 98.579  82.638 -26.128 8.063   -1.175 -0.089 H8A    4TA 72 
4TA H2A    H2A    H 0  1 N N N 103.398 79.297 -29.019 12.411  3.426  1.430  H2A    4TA 73 
4TA H6A1   1H6A   H 0  0 N N N 98.479  78.103 -28.284 12.757  -1.810 0.863  H6A1   4TA 74 
4TA H6A2   2H6A   H 0  0 N N N 99.550  76.844 -28.189 14.056  -0.824 1.270  H6A2   4TA 75 
4TA HN3    HN3    H 0  1 N N N 98.952  91.400 -9.559  -7.903  3.946  -2.032 HN3    4TA 76 
# 
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 
4TA C5M   C5     SING N N 1  
4TA C5M   H5M1   SING N N 2  
4TA C5M   H5M2   SING N N 3  
4TA C5M   H5M3   SING N N 4  
4TA C5    C6     DOUB N N 5  
4TA C5    C4     SING N N 6  
4TA C6    N1     SING N N 7  
4TA C6    H6     SING N N 8  
4TA N1    C1B    SING N N 9  
4TA N1    C2     SING N N 10 
4TA C1B   C2B    SING N N 11 
4TA C1B   "O4'"  SING N N 12 
4TA C1B   H1B    SING N N 13 
4TA C2B   C3B    SING N N 14 
4TA C2B   "H2'1" SING N N 15 
4TA C2B   "H2'2" SING N N 16 
4TA C3B   O3B    SING N N 17 
4TA C3B   C4B    SING N N 18 
4TA C3B   H3B    SING N N 19 
4TA O3B   H1     SING N N 20 
4TA C4B   C5B    SING N N 21 
4TA C4B   "O4'"  SING N N 22 
4TA C4B   H4B    SING N N 23 
4TA C5B   "O5'"  SING N N 24 
4TA C5B   "H5'1" SING N N 25 
4TA C5B   "H5'2" SING N N 26 
4TA "O5'" PD     SING N N 27 
4TA PD    O2D    SING N N 28 
4TA PD    O1D    DOUB N N 29 
4TA PD    OCD    SING N N 30 
4TA OCD   PC     SING N N 31 
4TA PC    O1C    SING N N 32 
4TA PC    O2C    DOUB N N 33 
4TA PC    OBC    SING N N 34 
4TA OBC   PB     SING N N 35 
4TA PB    O2B    SING N N 36 
4TA PB    O1B    DOUB N N 37 
4TA PB    OAB    SING N N 38 
4TA OAB   PA     SING N N 39 
4TA PA    O1A    SING N N 40 
4TA PA    O2A    DOUB N N 41 
4TA PA    OA     SING N N 42 
4TA OA    "C5'"  SING N N 43 
4TA "C5'" "C4'"  SING N N 44 
4TA "C5'" H5B    SING N N 45 
4TA "C5'" H5D    SING N N 46 
4TA "C4'" "O1'"  SING N N 47 
4TA "C4'" "C3'"  SING N N 48 
4TA "C4'" "H4'"  SING N N 49 
4TA "O1'" "C1'"  SING N N 50 
4TA "C1'" "C2'"  SING N N 51 
4TA "C1'" N9A    SING N N 52 
4TA "C1'" "H1'"  SING N N 53 
4TA "C2'" "O2'"  SING N N 54 
4TA "C2'" "C3'"  SING N N 55 
4TA "C2'" "H2'"  SING N N 56 
4TA "O2'" H2     SING N N 57 
4TA "C3'" "O3'"  SING N N 58 
4TA "C3'" "H3'"  SING N N 59 
4TA "O3'" H3     SING N N 60 
4TA N9A   C8A    SING Y N 61 
4TA N9A   C4A    SING Y N 62 
4TA C8A   N7A    DOUB Y N 63 
4TA C8A   H8A    SING N N 64 
4TA N7A   C5A    SING Y N 65 
4TA C5A   C4A    DOUB Y N 66 
4TA C5A   C6A    SING Y N 67 
4TA C4A   N3A    SING Y N 68 
4TA N3A   C2A    DOUB Y N 69 
4TA C2A   N1A    SING Y N 70 
4TA C2A   H2A    SING N N 71 
4TA N1A   C6A    DOUB Y N 72 
4TA C6A   N6A    SING N N 73 
4TA N6A   H6A1   SING N N 74 
4TA N6A   H6A2   SING N N 75 
4TA C2    O2     DOUB N N 76 
4TA C2    N3     SING N N 77 
4TA N3    C4     SING N N 78 
4TA N3    HN3    SING N N 79 
4TA C4    O4     DOUB N N 80 
# 
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 
4TA InChI            InChI                1.02b 
;InChI=1/C20H29N7O20P4/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(43-12)4-41-48(33,34)45-50(37,38)47-51(39,40)46-49(35,36)42-5-11-14(29)15(30)19(44-11)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)(H2,21,22,23)(H,25,31,32)/p-4/t9-,10+,11+,12+,14+,15+,19+/m0/s1/fC20H25N7O20P4/h25H,21H2/q-4
;
4TA InChIKey         InChI                1.02b WLGHSSFVEUABFP-MTDXPJSHDH 
4TA 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)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O" 
4TA 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)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O" 
4TA 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-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O" 
4TA 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-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O" 
# 
_pdbx_chem_comp_identifier.comp_id           4TA 
_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-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-oxido-phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl phosphate" 
# 
