data_4TC
# 
_chem_comp.id                                    4TC 
_chem_comp.name                                  
;P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE TETRAPHOSPHATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H29 N7 O20 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        811.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4TC 
_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        ? 
_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 
4TC O1G    O1G  O 0 1 N N N 53.964 61.413 43.397 0.564  -5.078 -4.254 O1G    4TC 1  
4TC PG     PG   P 0 1 N N S 53.546 60.008 43.822 -0.278 -3.855 -3.617 PG     4TC 2  
4TC O3G    O3G  O 0 1 N N N 52.333 59.819 44.723 -1.191 -3.150 -4.576 O3G    4TC 3  
4TC O3P    O3P  O 0 1 N N N 54.901 59.444 44.560 0.851  -2.926 -2.935 O3P    4TC 4  
4TC P      P    P 0 1 N N S 56.029 58.425 44.021 1.968  -1.958 -3.588 P      4TC 5  
4TC O5U    O5U  O 0 1 N N N 57.411 58.877 44.786 2.869  -1.503 -2.324 O5U    4TC 6  
4TC C5U    C5U  C 0 1 N N N 58.431 59.646 44.159 3.413  -2.511 -1.490 C5U    4TC 7  
4TC C4U    C4U  C 0 1 N N R 59.593 58.792 43.633 4.218  -1.853 -0.377 C4U    4TC 8  
4TC O4U    O4U  O 0 1 N N N 60.468 58.568 44.737 3.317  -1.047 0.414  O4U    4TC 9  
4TC C1U    C1U  C 0 1 N N R 61.038 57.262 44.669 3.127  -1.671 1.694  C1U    4TC 10 
4TC N1V    N1V  N 0 1 Y N N 60.677 56.523 45.889 1.724  -1.697 1.997  N1V    4TC 11 
4TC C2V    C2V  C 0 1 Y N N 61.564 55.471 46.268 1.258  -1.599 3.329  C2V    4TC 12 
4TC O2V    O2V  O 0 1 N N N 62.573 55.189 45.558 1.999  -1.486 4.307  O2V    4TC 13 
4TC N3V    N3V  N 0 1 Y N N 61.313 54.750 47.384 -0.135 -1.638 3.477  N3V    4TC 14 
4TC C4V    C4V  C 0 1 Y N N 60.263 55.037 48.175 -1.074 -1.761 2.465  C4V    4TC 15 
4TC O4V    O4V  O 0 1 N N N 60.112 54.303 49.312 -2.288 -1.791 2.643  O4V    4TC 16 
4TC C5V    C5V  C 0 1 Y N N 59.382 56.057 47.821 -0.505 -1.858 1.105  C5V    4TC 17 
4TC C6V    C6V  C 0 1 Y N N 59.593 56.799 46.639 0.819  -1.821 0.949  C6V    4TC 18 
4TC C2U    C2U  C 0 1 N N R 60.580 56.628 43.367 3.723  -3.064 1.589  C2U    4TC 19 
4TC O2U    O2U  O 0 1 N N N 61.576 56.804 42.319 4.199  -3.547 2.829  O2U    4TC 20 
4TC C3U    C3U  C 0 1 N N S 59.311 57.388 43.084 4.839  -2.853 0.588  C3U    4TC 21 
4TC O3U    O3U  O 0 1 N N N 59.042 57.288 41.696 5.955  -2.223 1.216  O3U    4TC 22 
4TC O2P    O2P  O 0 1 N N N 56.234 58.481 42.517 1.421  -0.844 -4.432 O2P    4TC 23 
4TC O1P    O1P  O 0 1 N N N 55.587 57.041 44.476 2.931  -2.993 -4.373 O1P    4TC 24 
4TC C3B    C3B  C 0 1 N N N 52.911 59.491 42.239 -1.112 -4.611 -2.205 C3B    4TC 25 
4TC PB     PB   P 0 1 N N S 52.528 57.766 42.169 -0.313 -5.615 -0.935 PB     4TC 26 
4TC O1B    O1B  O 0 1 N N N 53.194 57.136 43.359 0.701  -4.883 -0.106 O1B    4TC 27 
4TC O2B    O2B  O 0 1 N N N 52.964 57.341 40.781 0.255  -6.889 -1.751 O2B    4TC 28 
4TC O3A    O3A  O 0 1 N N N 50.906 57.544 42.374 -1.539 -6.276 -0.121 O3A    4TC 29 
4TC PA     PA   P 0 1 N N R 49.740 58.329 41.532 -1.563 -7.283 1.142  PA     4TC 30 
4TC O2A    O2A  O 0 1 N N N 48.585 58.659 42.434 -0.882 -8.600 0.909  O2A    4TC 31 
4TC O1A    O1A  O 0 1 N N N 50.487 59.504 40.919 -0.927 -6.388 2.330  O1A    4TC 32 
4TC "O5'"  O5*  O 0 1 N N N 49.287 57.265 40.422 -3.135 -7.363 1.514  "O5'"  4TC 33 
4TC "C5'"  C5*  C 0 1 N N N 47.967 57.467 39.923 -3.838 -6.154 1.746  "C5'"  4TC 34 
4TC "C4'"  C4*  C 0 1 N N R 47.899 57.227 38.440 -5.288 -6.479 2.076  "C4'"  4TC 35 
4TC "C3'"  C3*  C 0 1 N N S 46.669 57.892 37.830 -6.128 -5.237 2.354  "C3'"  4TC 36 
4TC "O3'"  O3*  O 0 1 N N N 46.903 59.224 37.343 -7.493 -5.528 2.057  "O3'"  4TC 37 
4TC "C2'"  C2*  C 0 1 N N R 46.241 56.945 36.724 -5.962 -5.064 3.851  "C2'"  4TC 38 
4TC "O2'"  O2*  O 0 1 N N N 46.257 57.536 35.400 -7.007 -4.317 4.441  "O2'"  4TC 39 
4TC "C1'"  C1*  C 0 1 N N R 47.199 55.755 36.840 -5.961 -6.510 4.324  "C1'"  4TC 40 
4TC "O4'"  O4*  O 0 1 N N N 47.753 55.832 38.153 -5.314 -7.271 3.286  "O4'"  4TC 41 
4TC N9     N9   N 0 1 Y N N 46.550 54.455 36.501 -5.269 -6.720 5.594  N9     4TC 42 
4TC C8     C8   C 0 1 Y N N 47.142 53.509 35.784 -3.925 -6.939 5.755  C8     4TC 43 
4TC N7     N7   N 0 1 Y N N 46.300 52.473 35.627 -3.595 -7.095 7.020  N7     4TC 44 
4TC C5     C5   C 0 1 Y N N 45.134 52.791 36.227 -4.775 -6.972 7.710  C5     4TC 45 
4TC C6     C6   C 0 1 Y N N 43.935 52.118 36.378 -5.080 -7.037 9.066  C6     4TC 46 
4TC N6     N6   N 0 1 N N N 43.801 50.897 35.831 -4.073 -7.271 10.018 N6     4TC 47 
4TC N1     N1   N 0 1 Y N N 42.926 52.686 37.058 -6.366 -6.873 9.460  N1     4TC 48 
4TC C2     C2   C 0 1 Y N N 43.083 53.890 37.592 -7.292 -6.651 8.497  C2     4TC 49 
4TC N3     N3   N 0 1 Y N N 44.223 54.572 37.464 -7.120 -6.567 7.159  N3     4TC 50 
4TC C4     C4   C 0 1 Y N N 45.277 54.044 36.776 -5.829 -6.738 6.841  C4     4TC 51 
4TC H3B1   1H3B H 0 0 N N N 53.611 59.775 41.419 -1.615 -3.793 -1.677 H3B1   4TC 52 
4TC H3B2   2H3B H 0 0 N N N 52.027 60.105 41.947 -1.906 -5.238 -2.626 H3B2   4TC 53 
4TC H5U1   1H5U H 0 0 N N N 58.803 60.445 44.842 2.593  -3.103 -1.073 H5U1   4TC 54 
4TC H5U2   2H5U H 0 0 N N N 58.007 60.282 43.347 4.053  -3.161 -2.094 H5U2   4TC 55 
4TC H4U    H4U  H 0 1 N N N 60.141 59.375 42.856 4.964  -1.183 -0.816 H4U    4TC 56 
4TC H3U    H3U  H 0 1 N N N 58.471 56.930 43.657 5.195  -3.774 0.119  H3U    4TC 57 
4TC H1U    H1U  H 0 1 N N N 62.148 57.365 44.637 3.615  -1.061 2.461  H1U    4TC 58 
4TC H2U    H2U  H 0 1 N N N 60.360 55.545 43.517 2.991  -3.778 1.193  H2U    4TC 59 
4TC H6V    H6V  H 0 1 N N N 58.885 57.588 46.336 1.258  -1.891 -0.041 H6V    4TC 60 
4TC H3V    H3V  H 0 1 N N N 61.930 53.976 47.630 -0.494 -1.569 4.425  H3V    4TC 61 
4TC H5V    H5V  H 0 1 N N N 58.517 56.285 48.466 -1.180 -1.956 0.264  H5V    4TC 62 
4TC HA     HA   H 0 1 N N N 62.376 56.325 42.498 3.460  -3.493 3.461  HA     4TC 63 
4TC HB     HB   H 0 1 N N N 58.867 56.418 41.356 6.488  -1.836 0.505  HB     4TC 64 
4TC "H5'1" 1H5* H 0 0 N N N 47.578 58.477 40.192 -3.364 -5.626 2.579  "H5'1" 4TC 65 
4TC "H5'2" 2H5* H 0 0 N N N 47.223 56.845 40.472 -3.778 -5.534 0.847  "H5'2" 4TC 66 
4TC "H4'"  H4*  H 0 1 N N N 48.821 57.619 37.951 -5.714 -7.090 1.273  "H4'"  4TC 67 
4TC "H3'"  H3*  H 0 1 N N N 45.864 57.929 38.600 -5.841 -4.356 1.773  "H3'"  4TC 68 
4TC HC     HC   H 0 1 N N N 46.137 59.638 36.963 -7.490 -6.055 1.244  HC     4TC 69 
4TC "H2'"  H2*  H 0 1 N N N 45.207 56.590 36.942 -5.007 -4.575 4.075  "H2'"  4TC 70 
4TC HD     HD   H 0 1 N N N 45.989 56.943 34.708 -7.687 -4.951 4.731  HD     4TC 71 
4TC "H1'"  H1*  H 0 1 N N N 48.029 55.918 36.113 -6.972 -6.904 4.477  "H1'"  4TC 72 
4TC H8     H8   H 0 1 N N N 48.167 53.564 35.379 -3.242 -6.974 4.917  H8     4TC 73 
4TC H6N1   1H6N H 0 0 N N N 42.917 50.401 35.942 -3.319 -6.617 10.108 H6N1   4TC 74 
4TC H6N2   2H6N H 0 0 N N N 44.567 50.465 35.314 -4.069 -8.133 10.529 H6N2   4TC 75 
4TC H2     H2   H 0 1 N N N 42.249 54.340 38.157 -8.311 -6.525 8.848  H2     4TC 76 
4TC H1P    H1P  H 0 1 N N N 55.495 56.473 43.720 3.647  -2.638 -4.940 H1P    4TC 77 
4TC H1A    H1A  H 0 1 N N N 50.643 60.163 41.585 -0.749 -6.808 3.198  H1A    4TC 78 
4TC H2B    H2B  H 0 1 N N N 52.201 57.252 40.222 1.189  -7.158 -1.621 H2B    4TC 79 
4TC H1G    H1G  H 0 1 N N N 54.051 61.964 44.166 1.085  -4.921 -5.070 H1G    4TC 80 
# 
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 
4TC O1G   PG     SING N N 1  
4TC O1G   H1G    SING N N 2  
4TC PG    O3G    DOUB N N 3  
4TC PG    O3P    SING N N 4  
4TC PG    C3B    SING N N 5  
4TC O3P   P      SING N N 6  
4TC P     O5U    SING N N 7  
4TC P     O2P    DOUB N N 8  
4TC P     O1P    SING N N 9  
4TC O5U   C5U    SING N N 10 
4TC C5U   C4U    SING N N 11 
4TC C5U   H5U1   SING N N 12 
4TC C5U   H5U2   SING N N 13 
4TC C4U   O4U    SING N N 14 
4TC C4U   C3U    SING N N 15 
4TC C4U   H4U    SING N N 16 
4TC O4U   C1U    SING N N 17 
4TC C1U   N1V    SING N N 18 
4TC C1U   C2U    SING N N 19 
4TC C1U   H1U    SING N N 20 
4TC N1V   C2V    SING Y N 21 
4TC N1V   C6V    SING Y N 22 
4TC C2V   O2V    DOUB N N 23 
4TC C2V   N3V    SING Y N 24 
4TC N3V   C4V    SING Y N 25 
4TC N3V   H3V    SING N N 26 
4TC C4V   O4V    DOUB N N 27 
4TC C4V   C5V    SING Y N 28 
4TC C5V   C6V    DOUB Y N 29 
4TC C5V   H5V    SING N N 30 
4TC C6V   H6V    SING N N 31 
4TC C2U   O2U    SING N N 32 
4TC C2U   C3U    SING N N 33 
4TC C2U   H2U    SING N N 34 
4TC O2U   HA     SING N N 35 
4TC C3U   O3U    SING N N 36 
4TC C3U   H3U    SING N N 37 
4TC O3U   HB     SING N N 38 
4TC O1P   H1P    SING N N 39 
4TC C3B   PB     SING N N 40 
4TC C3B   H3B1   SING N N 41 
4TC C3B   H3B2   SING N N 42 
4TC PB    O1B    DOUB N N 43 
4TC PB    O2B    SING N N 44 
4TC PB    O3A    SING N N 45 
4TC O2B   H2B    SING N N 46 
4TC O3A   PA     SING N N 47 
4TC PA    O2A    DOUB N N 48 
4TC PA    O1A    SING N N 49 
4TC PA    "O5'"  SING N N 50 
4TC O1A   H1A    SING N N 51 
4TC "O5'" "C5'"  SING N N 52 
4TC "C5'" "C4'"  SING N N 53 
4TC "C5'" "H5'1" SING N N 54 
4TC "C5'" "H5'2" SING N N 55 
4TC "C4'" "C3'"  SING N N 56 
4TC "C4'" "O4'"  SING N N 57 
4TC "C4'" "H4'"  SING N N 58 
4TC "C3'" "O3'"  SING N N 59 
4TC "C3'" "C2'"  SING N N 60 
4TC "C3'" "H3'"  SING N N 61 
4TC "O3'" HC     SING N N 62 
4TC "C2'" "O2'"  SING N N 63 
4TC "C2'" "C1'"  SING N N 64 
4TC "C2'" "H2'"  SING N N 65 
4TC "O2'" HD     SING N N 66 
4TC "C1'" "O4'"  SING N N 67 
4TC "C1'" N9     SING N N 68 
4TC "C1'" "H1'"  SING N N 69 
4TC N9    C8     SING Y N 70 
4TC N9    C4     SING Y N 71 
4TC C8    N7     DOUB Y N 72 
4TC C8    H8     SING N N 73 
4TC N7    C5     SING Y N 74 
4TC C5    C6     SING Y N 75 
4TC C5    C4     DOUB Y N 76 
4TC C6    N6     SING N N 77 
4TC C6    N1     DOUB Y N 78 
4TC N6    H6N1   SING N N 79 
4TC N6    H6N2   SING N N 80 
4TC N1    C2     SING Y N 81 
4TC C2    N3     DOUB Y N 82 
4TC C2    H2     SING N N 83 
4TC N3    C4     SING Y N 84 
# 
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 
4TC InChI            InChI                1.02b 
;InChI=1/C20H29N7O20P4/c21-16-11-17(23-5-22-16)27(6-24-11)19-15(32)13(30)9(45-19)4-43-51(40,41)47-49(36,37)7-48(34,35)46-50(38,39)42-3-8-12(29)14(31)18(44-8)26-2-1-10(28)25-20(26)33/h1-2,5-6,8-9,12-15,18-19,29-32H,3-4,7H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H2,21,22,23)(H,25,28,33)/t8-,9-,12-,13-,14-,15-,18-,19-/m1/s1/f/h25,34,36,38,40H,21H2
;
4TC InChIKey         InChI                1.02b CDWUJMZPKJSQNK-VXMBFNTEDM 
4TC SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)C[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O 
4TC SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5C=CC(=O)NC5=O)[CH](O)[CH]3O 
4TC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(C[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)O)N 
4TC SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)O)O)O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           4TC 
_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]methyl-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid" 
# 
