data_XJS # _chem_comp.id XJS _chem_comp.name ;2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H63 N8 O20 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 1044.870 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XJS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3OJS _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 XJS C1 C1 C 0 1 N N N 20.037 -16.125 -6.573 -2.390 -1.219 -3.885 C1 XJS 1 XJS N1 N1 N 0 1 N N N 18.729 -19.725 -7.154 -5.587 0.572 -3.565 N1 XJS 2 XJS O1 O1 O 0 1 N N N 17.841 -16.133 -11.037 -10.969 0.633 1.580 O1 XJS 3 XJS P1 P1 P 0 1 N N N 19.434 -16.389 -11.354 -11.198 1.116 0.062 P1 XJS 4 XJS C2 C2 C 0 1 N N N 18.384 -20.113 -5.804 -6.384 -0.133 -4.384 C2 XJS 5 XJS N2 N2 N 0 1 N N N 22.400 -13.439 -6.881 0.793 -1.001 -2.640 N2 XJS 6 XJS O2 O2 O 0 1 N N N 17.937 -21.190 -5.608 -7.545 0.204 -4.513 O2 XJS 7 XJS P2 P2 P 0 1 N N N 16.617 -16.306 -12.121 -11.781 -0.329 2.583 P2 XJS 8 XJS C3 C3 C 0 1 N N N 20.471 -15.048 -6.838 -1.266 -1.530 -3.748 C3 XJS 9 XJS N3 N3 N 0 1 N N N 18.581 -19.199 -4.725 -5.934 -1.201 -5.067 N3 XJS 10 XJS O3 O3 O 0 1 N N N 16.162 -14.769 -12.486 -11.347 -0.013 4.101 O3 XJS 11 XJS P3 P3 P 0 1 N N N 16.792 -13.859 -13.699 -11.969 -0.375 5.541 P3 XJS 12 XJS C4 C4 C 0 1 N N N 19.122 -17.908 -4.957 -4.650 -1.597 -4.944 C4 XJS 13 XJS N4 N4 N 0 1 N N N 23.174 -13.707 -1.207 6.199 0.156 0.089 N4 XJS 14 XJS O4 O4 O 0 1 N N N 19.298 -17.152 -4.055 -4.237 -2.562 -5.559 O4 XJS 15 XJS C5 C5 C 0 1 N N N 19.467 -17.524 -6.320 -3.761 -0.839 -4.051 C5 XJS 16 XJS N5 N5 N 0 1 N N N 22.865 -17.872 0.688 7.555 -4.515 0.604 N5 XJS 17 XJS O5 O5 O 0 1 N N N 15.681 -13.655 -14.614 -13.443 -0.256 5.486 O5 XJS 18 XJS C6 C6 C 0 1 N N N 19.268 -18.417 -7.415 -4.276 0.236 -3.385 C6 XJS 19 XJS N6 N6 N 0 1 N N N 23.694 -9.701 1.742 8.698 4.340 0.494 N6 XJS 20 XJS O6 O6 O 0 1 N N N 18.009 -14.631 -14.478 -11.567 -1.884 5.934 O6 XJS 21 XJS C7 C7 C 0 1 N N N 21.014 -13.679 -7.272 0.143 -1.919 -3.577 C7 XJS 22 XJS N7 N7 N 0 1 N N N 20.147 -20.974 4.682 9.401 -10.381 1.021 N7 XJS 23 XJS O7 O7 O 0 1 N N N 17.366 -12.434 -13.126 -11.389 0.641 6.647 O7 XJS 24 XJS C8 C8 C 0 1 N N N 22.629 -12.918 -5.526 2.095 -1.165 -2.329 C8 XJS 25 XJS N8 N8 N 0 1 N N N 23.750 -4.552 -1.538 11.857 9.576 1.274 N8 XJS 26 XJS O8 O8 O 0 1 N N N 15.525 -16.951 -11.392 -11.449 -1.866 2.239 O8 XJS 27 XJS C9 C9 C 0 1 N N N 24.074 -12.910 -4.961 2.764 -0.220 -1.364 C9 XJS 28 XJS O9 O9 O 0 1 N N N 16.979 -17.286 -13.369 -13.234 -0.091 2.426 O9 XJS 29 XJS "C1'" C1* C 0 1 N N R 18.490 -20.677 -8.259 -6.134 1.730 -2.853 C1* XJS 30 XJS C10 C10 C 0 1 N N N 24.174 -12.805 -3.418 4.228 -0.625 -1.187 C10 XJS 31 XJS O10 O10 O 0 1 N N N 20.214 -15.379 -10.611 -12.280 2.308 0.034 O10 XJS 32 XJS C11 C11 C 0 1 N N N 23.483 -13.948 -2.628 4.898 0.320 -0.222 C11 XJS 33 XJS O11 O11 O 0 1 N N N 19.826 -16.264 -12.933 -11.695 -0.020 -0.747 O11 XJS 34 XJS C12 C12 C 0 1 N N N 23.069 -14.876 -0.287 6.962 -0.941 -0.511 C12 XJS 35 XJS O12 O12 O 0 1 N N N 16.197 -19.463 -10.929 -8.379 4.430 -3.647 O12 XJS 36 XJS C13 C13 C 0 1 N N N 23.466 -12.344 -0.667 6.849 1.075 1.026 C13 XJS 37 XJS O13 O13 O 0 1 N N N 21.692 -12.654 -4.844 2.727 -2.073 -2.825 O13 XJS 38 XJS C14 C14 C 0 1 N N N 21.762 -15.735 -0.280 6.858 -2.181 0.379 C14 XJS 39 XJS O14 O14 O 0 1 N N N 23.337 -15.026 -3.099 4.265 1.228 0.274 O14 XJS 40 XJS C15 C15 C 0 1 N N N 21.734 -16.924 0.732 7.655 -3.327 -0.248 C15 XJS 41 XJS O15 O15 O 0 1 N N N 23.508 -20.090 0.792 8.830 -5.695 -0.775 O15 XJS 42 XJS C16 C16 C 0 1 N N N 23.779 -12.159 0.846 7.446 2.253 0.254 C16 XJS 43 XJS O16 O16 O 0 1 N N N 21.950 -8.600 0.717 9.462 5.264 2.361 O16 XJS 44 XJS C17 C17 C 0 1 N N N 23.030 -11.013 1.590 8.126 3.212 1.234 C17 XJS 45 XJS O17 O17 O 0 1 N N N 25.302 -5.304 0.020 11.092 8.653 -0.593 O17 XJS 46 XJS C18 C18 C 0 1 N N N 22.598 -19.336 0.689 8.182 -5.654 0.250 C18 XJS 47 XJS O18 O18 O 0 1 N N N 18.841 -21.085 2.795 8.125 -9.201 2.400 O18 XJS 48 XJS C19 C19 C 0 1 N N N 22.947 -8.484 1.337 9.349 5.318 1.155 C19 XJS 49 XJS "C2'" C2* C 0 1 N N N 17.087 -20.498 -8.790 -6.540 2.821 -3.863 C2* XJS 50 XJS C20 C20 C 0 1 N N N 21.170 -19.835 1.054 8.079 -6.875 1.126 C20 XJS 51 XJS C21 C21 C 0 1 N N N 23.559 -7.071 1.522 9.938 6.479 0.395 C21 XJS 52 XJS C22 C22 C 0 1 N N N 21.129 -20.737 2.313 8.877 -8.021 0.500 C22 XJS 53 XJS C23 C23 C 0 1 N N N 23.074 -6.013 0.498 10.617 7.438 1.374 C23 XJS 54 XJS C24 C24 C 0 1 N N N 24.169 -5.323 -0.353 11.205 8.599 0.613 C24 XJS 55 XJS C25 C25 C 0 1 N N N 19.881 -20.752 3.240 8.773 -9.243 1.376 C25 XJS 56 XJS C26 C26 C 0 1 N N N 22.343 -4.593 -1.971 12.429 10.704 0.535 C26 XJS 57 XJS C27 C27 C 0 1 N N N 21.642 -5.957 -2.019 11.390 11.822 0.426 C27 XJS 58 XJS C28 C28 C 0 1 N N N 24.714 -3.757 -2.286 11.993 9.510 2.731 C28 XJS 59 XJS C29 C29 C 0 1 N N N 25.766 -2.965 -1.502 13.279 8.762 3.090 C29 XJS 60 XJS "C3'" C3* C 0 1 N N S 17.261 -19.570 -10.004 -8.050 3.040 -3.599 C3* XJS 61 XJS C30 C30 C 0 1 N N N 19.145 -21.633 5.526 9.300 -11.569 1.873 C30 XJS 62 XJS C31 C31 C 0 1 N N N 21.493 -20.809 5.191 10.183 -10.432 -0.216 C31 XJS 63 XJS C32 C32 C 0 1 N N N 19.663 -22.620 6.582 10.439 -11.562 2.895 C32 XJS 64 XJS C33 C33 C 0 1 N N N 22.321 -19.641 4.655 9.282 -10.870 -1.372 C33 XJS 65 XJS "C4'" C4* C 0 1 N N R 18.638 -20.098 -10.566 -8.212 2.483 -2.161 C4* XJS 66 XJS "O4'" O4* O 0 1 N N N 19.396 -20.413 -9.328 -7.319 1.347 -2.135 O4* XJS 67 XJS "C5'" C5* C 0 1 N N N 19.359 -19.084 -11.475 -9.655 2.041 -1.915 C5* XJS 68 XJS "O5'" O5* O 0 1 N N N 19.691 -17.920 -10.751 -9.805 1.642 -0.551 O5* XJS 69 XJS HN2 HN2 H 0 1 N N N 23.159 -13.621 -7.506 0.288 -0.274 -2.243 HN2 XJS 70 XJS HN3 HN3 H 0 1 N N N 18.335 -19.472 -3.795 -6.536 -1.688 -5.651 HN3 XJS 71 XJS HN5 HN5 H 0 1 N N N 23.805 -17.532 0.658 7.037 -4.482 1.424 HN5 XJS 72 XJS H6 H6 H 0 1 N N N 19.518 -18.116 -8.422 -3.651 0.816 -2.722 H6 XJS 73 XJS HN6 HN6 H 0 1 N N N 24.622 -9.635 2.108 8.607 4.384 -0.470 HN6 XJS 74 XJS HO6 HO6 H 0 1 N N N 17.754 -14.797 -15.378 -10.614 -2.036 5.989 HO6 XJS 75 XJS H7 H7 H 0 1 N N N 20.390 -12.903 -6.805 0.651 -1.876 -4.541 H7 XJS 76 XJS H7A H7A H 0 1 N N N 20.956 -13.623 -8.369 0.194 -2.935 -3.185 H7A XJS 77 XJS HO7 HO7 H 0 1 N N N 16.865 -11.718 -13.498 -11.722 0.481 7.541 HO7 XJS 78 XJS HO8 HO8 H 0 1 N N N 15.299 -17.769 -11.818 -10.512 -2.094 2.321 HO8 XJS 79 XJS H9 H9 H 0 1 N N N 24.556 -13.852 -5.263 2.713 0.796 -1.757 H9 XJS 80 XJS H9A H9A H 0 1 N N N 24.595 -12.041 -5.389 2.255 -0.263 -0.401 H9A XJS 81 XJS "H1'" H1* H 0 1 N N N 18.632 -21.699 -7.878 -5.391 2.124 -2.160 H1* XJS 82 XJS H10 H10 H 0 1 N N N 25.242 -12.817 -3.153 4.279 -1.641 -0.794 H10 XJS 83 XJS H10A H10A H 0 0 N N N 23.698 -11.860 -3.118 4.737 -0.581 -2.150 H10A XJS 84 XJS HO10 HO10 H 0 0 N N N 20.761 -14.892 -11.217 -12.020 3.087 0.545 HO10 XJS 85 XJS H12 H12 H 0 1 N N N 23.885 -15.560 -0.563 6.560 -1.167 -1.498 H12 XJS 86 XJS HO12 HO12 H 0 0 N N N 16.439 -18.861 -11.623 -8.209 4.845 -4.504 HO12 XJS 87 XJS H13 H13 H 0 1 N N N 24.353 -11.984 -1.209 6.115 1.444 1.742 H13 XJS 88 XJS H13A H13A H 0 0 N N N 22.572 -11.737 -0.870 7.642 0.549 1.558 H13A XJS 89 XJS H14 H14 H 0 1 N N N 20.929 -15.064 -0.023 7.260 -1.955 1.366 H14 XJS 90 XJS H15 H15 H 0 1 N N N 20.822 -17.502 0.524 8.701 -3.034 -0.340 H15 XJS 91 XJS H15A H15A H 0 0 N N N 21.720 -16.487 1.741 7.252 -3.553 -1.235 H15A XJS 92 XJS H16 H16 H 0 1 N N N 23.508 -13.100 1.348 8.181 1.884 -0.461 H16 XJS 93 XJS H16A H16A H 0 0 N N N 24.855 -11.947 0.928 6.653 2.778 -0.278 H16A XJS 94 XJS H17 H17 H 0 1 N N N 22.105 -10.829 1.025 8.919 2.687 1.766 H17 XJS 95 XJS H17A H17A H 0 0 N N N 22.833 -11.381 2.608 7.391 3.582 1.949 H17A XJS 96 XJS "H2'" H2* H 0 1 N N N 16.645 -21.462 -9.084 -5.983 3.739 -3.677 H2* XJS 97 XJS "H2'A" H2*A H 0 0 N N N 16.428 -20.047 -8.034 -6.375 2.477 -4.884 H2*A XJS 98 XJS H20 H20 H 0 1 N N N 20.539 -18.954 1.244 8.482 -6.649 2.113 H20 XJS 99 XJS H20A H20A H 0 0 N N N 20.784 -20.417 0.204 7.033 -7.169 1.218 H20A XJS 100 XJS H21 H21 H 0 1 N N N 23.284 -6.716 2.526 10.672 6.109 -0.321 H21 XJS 101 XJS H21A H21A H 0 0 N N N 24.650 -7.162 1.418 9.144 7.004 -0.138 H21A XJS 102 XJS H22 H22 H 0 1 N N N 21.245 -21.768 1.948 8.474 -8.247 -0.488 H22 XJS 103 XJS H22A H22A H 0 0 N N N 21.969 -20.411 2.944 9.922 -7.727 0.407 H22A XJS 104 XJS H23 H23 H 0 1 N N N 22.393 -6.523 -0.199 9.882 7.807 2.089 H23 XJS 105 XJS H23A H23A H 0 0 N N N 22.558 -5.224 1.065 11.410 6.913 1.906 H23A XJS 106 XJS H26 H26 H 0 1 N N N 21.776 -3.971 -1.263 13.308 11.075 1.061 H26 XJS 107 XJS H27 H27 H 0 1 N N N 20.604 -5.825 -2.359 11.815 12.661 -0.124 H27 XJS 108 XJS H27A H27A H 0 0 N N N 22.175 -6.619 -2.718 10.510 11.451 -0.100 H27A XJS 109 XJS H28 H28 H 0 1 N N N 25.264 -4.456 -2.933 12.035 10.521 3.138 H28 XJS 110 XJS H29 H29 H 0 1 N N N 26.415 -2.421 -2.204 13.381 8.714 4.174 H29 XJS 111 XJS H29A H29A H 0 0 N N N 25.264 -2.248 -0.836 13.237 7.752 2.683 H29A XJS 112 XJS "H3'" H3* H 0 1 N N N 17.253 -18.504 -9.731 -8.655 2.474 -4.306 H3* XJS 113 XJS H30 H30 H 0 1 N N N 18.605 -20.840 6.064 8.344 -11.562 2.395 H30 XJS 114 XJS H31 H31 H 0 1 N N N 21.406 -20.664 6.278 10.591 -9.443 -0.429 H31 XJS 115 XJS H32 H32 H 0 1 N N N 18.813 -23.039 7.141 10.365 -12.445 3.528 H32 XJS 116 XJS H32A H32A H 0 0 N N N 20.212 -23.433 6.085 11.396 -11.569 2.372 H32A XJS 117 XJS H33 H33 H 0 1 N N N 23.313 -19.645 5.130 8.874 -11.858 -1.160 H33 XJS 118 XJS H33A H33A H 0 0 N N N 22.436 -19.743 3.566 8.466 -10.157 -1.487 H33A XJS 119 XJS "H4'" H4* H 0 1 N N N 18.521 -20.965 -11.232 -7.906 3.227 -1.425 H4* XJS 120 XJS "H5'" H5* H 0 1 N N N 20.280 -19.541 -11.865 -10.331 2.870 -2.127 H5* XJS 121 XJS "H5'A" H5*A H 0 0 N N N 18.696 -18.813 -12.309 -9.895 1.201 -2.567 H5*A XJS 122 XJS H54 H54 H 0 1 N N N 23.181 -14.477 0.732 8.008 -0.648 -0.603 H54 XJS 123 XJS H55 H55 H 0 1 N N N 21.641 -16.158 -1.288 5.812 -2.475 0.471 H55 XJS 124 XJS H56 H56 H 0 1 N N N 22.315 -4.187 -2.993 12.715 10.376 -0.464 H56 XJS 125 XJS H57 H57 H 0 1 N N N 21.645 -6.406 -1.015 11.103 12.150 1.425 H57 XJS 126 XJS H58 H58 H 0 1 N N N 24.135 -3.023 -2.866 11.137 8.984 3.153 H58 XJS 127 XJS H59 H59 H 0 1 N N N 26.375 -3.658 -0.903 14.135 9.289 2.668 H59 XJS 128 XJS H60 H60 H 0 1 N N N 18.480 -22.198 4.856 9.371 -12.465 1.257 H60 XJS 129 XJS H61 H61 H 0 1 N N N 22.042 -21.729 4.940 10.999 -11.145 -0.102 H61 XJS 130 XJS H62 H62 H 0 1 N N N 20.335 -22.094 7.276 10.368 -10.665 3.511 H62 XJS 131 XJS H63 H63 H 0 1 N N N 21.810 -18.694 4.883 9.864 -10.907 -2.293 H63 XJS 132 # 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 XJS C1 C5 SING N N 1 XJS N1 C2 SING N N 2 XJS P1 O1 SING N N 3 XJS P1 "O5'" SING N N 4 XJS P1 O10 SING N N 5 XJS C2 O2 DOUB N N 6 XJS C2 N3 SING N N 7 XJS N2 C8 SING N N 8 XJS N2 HN2 SING N N 9 XJS P2 O1 SING N N 10 XJS P2 O8 SING N N 11 XJS C3 C1 TRIP N N 12 XJS N3 HN3 SING N N 13 XJS O3 P2 SING N N 14 XJS P3 O3 SING N N 15 XJS P3 O7 SING N N 16 XJS C4 N3 SING N N 17 XJS C4 O4 DOUB N N 18 XJS N4 C13 SING N N 19 XJS N4 C12 SING N N 20 XJS C5 C4 SING N N 21 XJS N5 C18 SING N N 22 XJS N5 C15 SING N N 23 XJS N5 HN5 SING N N 24 XJS O5 P3 DOUB N N 25 XJS C6 N1 SING N N 26 XJS C6 C5 DOUB N N 27 XJS C6 H6 SING N N 28 XJS N6 HN6 SING N N 29 XJS O6 P3 SING N N 30 XJS O6 HO6 SING N N 31 XJS C7 N2 SING N N 32 XJS C7 C3 SING N N 33 XJS C7 H7 SING N N 34 XJS C7 H7A SING N N 35 XJS N7 C31 SING N N 36 XJS N7 C30 SING N N 37 XJS O7 HO7 SING N N 38 XJS C8 C9 SING N N 39 XJS C8 O13 DOUB N N 40 XJS N8 C24 SING N N 41 XJS O8 HO8 SING N N 42 XJS C9 C10 SING N N 43 XJS C9 H9 SING N N 44 XJS C9 H9A SING N N 45 XJS O9 P2 DOUB N N 46 XJS "C1'" N1 SING N N 47 XJS "C1'" "H1'" SING N N 48 XJS C10 C11 SING N N 49 XJS C10 H10 SING N N 50 XJS C10 H10A SING N N 51 XJS O10 HO10 SING N N 52 XJS C11 N4 SING N N 53 XJS O11 P1 DOUB N N 54 XJS C12 C14 SING N N 55 XJS C12 H12 SING N N 56 XJS O12 "C3'" SING N N 57 XJS O12 HO12 SING N N 58 XJS C13 C16 SING N N 59 XJS C13 H13 SING N N 60 XJS C13 H13A SING N N 61 XJS C14 C15 SING N N 62 XJS C14 H14 SING N N 63 XJS O14 C11 DOUB N N 64 XJS C15 H15 SING N N 65 XJS C15 H15A SING N N 66 XJS C16 C17 SING N N 67 XJS C16 H16 SING N N 68 XJS C16 H16A SING N N 69 XJS O16 C19 DOUB N N 70 XJS C17 N6 SING N N 71 XJS C17 H17 SING N N 72 XJS C17 H17A SING N N 73 XJS C18 O15 DOUB N N 74 XJS C18 C20 SING N N 75 XJS O18 C25 DOUB N N 76 XJS C19 N6 SING N N 77 XJS C19 C21 SING N N 78 XJS "C2'" "C1'" SING N N 79 XJS "C2'" "H2'" SING N N 80 XJS "C2'" "H2'A" SING N N 81 XJS C20 C22 SING N N 82 XJS C20 H20 SING N N 83 XJS C20 H20A SING N N 84 XJS C21 H21 SING N N 85 XJS C21 H21A SING N N 86 XJS C22 C25 SING N N 87 XJS C22 H22 SING N N 88 XJS C22 H22A SING N N 89 XJS C23 C21 SING N N 90 XJS C23 H23 SING N N 91 XJS C23 H23A SING N N 92 XJS C24 O17 DOUB N N 93 XJS C24 C23 SING N N 94 XJS C25 N7 SING N N 95 XJS C26 N8 SING N N 96 XJS C26 H26 SING N N 97 XJS C27 C26 SING N N 98 XJS C27 H27 SING N N 99 XJS C27 H27A SING N N 100 XJS C28 N8 SING N N 101 XJS C28 C29 SING N N 102 XJS C28 H28 SING N N 103 XJS C29 H29 SING N N 104 XJS C29 H29A SING N N 105 XJS "C3'" "C2'" SING N N 106 XJS "C3'" "H3'" SING N N 107 XJS C30 C32 SING N N 108 XJS C30 H30 SING N N 109 XJS C31 H31 SING N N 110 XJS C32 H32 SING N N 111 XJS C32 H32A SING N N 112 XJS C33 C31 SING N N 113 XJS C33 H33 SING N N 114 XJS C33 H33A SING N N 115 XJS "C4'" "C3'" SING N N 116 XJS "C4'" "O4'" SING N N 117 XJS "C4'" "H4'" SING N N 118 XJS "O4'" "C1'" SING N N 119 XJS "C5'" "C4'" SING N N 120 XJS "C5'" "O5'" SING N N 121 XJS "C5'" "H5'" SING N N 122 XJS "C5'" "H5'A" SING N N 123 XJS C12 H54 SING N N 124 XJS C14 H55 SING N N 125 XJS C26 H56 SING N N 126 XJS C27 H57 SING N N 127 XJS C28 H58 SING N N 128 XJS C29 H59 SING N N 129 XJS C30 H60 SING N N 130 XJS C31 H61 SING N N 131 XJS C32 H62 SING N N 132 XJS C33 H63 SING N N 133 # 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 XJS SMILES ACDLabs 12.01 "O=C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(CC)CC" XJS SMILES_CANONICAL CACTVS 3.370 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" XJS SMILES CACTVS 3.370 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" XJS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O" XJS SMILES "OpenEye OEToolkits" 1.7.0 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" XJS InChI InChI 1.03 ;InChI=1S/C38H63N8O20P3/c1-5-43(6-2)33(51)16-13-31(49)40-20-10-22-45(23-11-21-41-32(50)14-17-34(52)44(7-3)8-4)35(53)18-15-30(48)39-19-9-12-27-25-46(38(55)42-37(27)54)36-24-28(47)29(64-36)26-63-68(59,60)66-69(61,62)65-67(56,57)58/h25,28-29,36,47H,5-8,10-11,13-24,26H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,59,60)(H,61,62)(H,42,54,55)(H2,56,57,58)/t28-,29+,36+/m0/s1 ; XJS InChIKey InChI 1.03 FRKZJUQJYOJKOB-CMUUVTEDSA-N # 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 XJS "SYSTEMATIC NAME" ACDLabs 12.01 ;2'-deoxy-5-[12-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-3-ethyl-4,7,13,16-tetraoxo-3,8,12,17-tetraazaicos-19-yn-20-yl]uridine 5'-(tetrahydrogen triphosphate) ; XJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[[(2R,3S,5R)-5-[5-[3-[[4-[bis[3-[[4-(diethylamino)-4-oxo-butanoyl]amino]propyl]amino]-4-oxo-butanoyl]amino]prop-1-ynyl]-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XJS "Create component" 2010-09-20 RCSB XJS "Modify descriptor" 2011-06-04 RCSB #