data_C2X # _chem_comp.id C2X _chem_comp.name ;9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-6-one) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C51 H72 N21 O29 P5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-22 _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 1598.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C2X _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 3HIO _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 C2X O6G O6G O 0 1 N N N -30.943 2.511 6.461 -15.169 -4.503 1.332 O6G C2X 1 C2X C6G C6G C 0 1 N N N -30.412 3.070 7.434 -14.472 -3.917 0.520 C6G C2X 2 C2X C5G C5G C 0 1 Y N N -28.956 3.068 7.615 -13.015 -4.084 0.524 C5G C2X 3 C2X N7G N7G N 0 1 Y N N -27.916 2.582 6.933 -12.145 -4.797 1.276 N7G C2X 4 C2X C8G C8G C 0 1 Y N N -26.801 2.909 7.611 -10.934 -4.582 0.847 C8G C2X 5 C2X N1G N1G N 0 1 N N N -31.147 3.681 8.341 -15.023 -3.109 -0.400 N1G C2X 6 C2X C2G C2G C 0 1 N N N -30.628 4.292 9.410 -14.284 -2.471 -1.281 C2G C2X 7 C2X N2G N2G N 0 1 N N N -31.512 4.868 10.256 -14.902 -1.660 -2.195 N2G C2X 8 C2X N3G N3G N 0 1 N N N -29.295 4.340 9.663 -12.930 -2.585 -1.319 N3G C2X 9 C2X C4G C4G C 0 1 Y N N -28.427 3.746 8.806 -12.274 -3.390 -0.424 C4G C2X 10 C2X N9G N9G N 0 1 Y N N -27.105 3.596 8.729 -10.970 -3.716 -0.206 N9G C2X 11 C2X C1E C1E C 0 1 N N R -26.115 4.108 9.700 -9.817 -3.225 -0.964 C1E C2X 12 C2X C2E C2E C 0 1 N N R -25.878 3.145 10.848 -9.336 -1.894 -0.366 C2E C2X 13 C2X O2E O2E O 0 1 N N N -26.850 3.320 11.870 -9.327 -0.873 -1.366 O2E C2X 14 C2X C6E C6E C 0 1 N N N -27.900 2.359 11.768 -10.470 -0.017 -1.333 C6E C2X 15 C2X C3E C3E C 0 1 N N R -24.541 3.648 11.327 -7.902 -2.180 0.124 C3E C2X 16 C2X O3E O3E O 0 1 N N N -24.826 4.928 11.848 -7.010 -1.158 -0.324 O3E C2X 17 C2X PV PV P 0 1 N N S -24.765 5.377 13.377 -6.734 0.186 0.521 PV C2X 18 C2X O2V O2V O 0 1 N N N -23.613 4.682 14.071 -6.197 -0.204 1.987 O2V C2X 19 C2X O1V O1V O 0 1 N N N -26.164 5.257 13.946 -7.991 0.956 0.645 O1V C2X 20 C2X O5C O5C O 0 1 N N N -24.497 6.956 13.202 -5.629 1.083 -0.232 O5C C2X 21 C2X C5C C5C C 0 1 N N N -23.275 7.582 12.833 -4.696 1.909 0.468 C5C C2X 22 C2X C4C C4C C 0 1 N N R -23.047 7.768 11.327 -4.265 3.075 -0.420 C4C C2X 23 C2X C7C C7C C 0 1 N N N -23.634 8.996 10.630 -5.454 4.014 -0.676 C7C C2X 24 C2X N1C N1C N 0 1 N N N -22.506 9.443 9.785 -5.041 5.378 -0.328 N1C C2X 25 C2X C6C C6C C 0 1 N N N -22.453 10.602 8.886 -5.917 5.946 0.705 C6C C2X 26 C2X C9I C9I C 0 1 Y N N -23.304 10.224 7.706 -5.623 7.416 0.861 C9I C2X 27 C2X C8I C8I C 0 1 Y N N -22.952 9.509 6.562 -4.867 7.984 1.820 C8I C2X 28 C2X N7I N7I N 0 1 Y N N -24.075 9.355 5.788 -4.828 9.335 1.640 N7I C2X 29 C2X C5I C5I C 0 1 Y N N -25.154 9.913 6.372 -5.573 9.680 0.536 C5I C2X 30 C2X C6I C6I C 0 1 Y N N -26.494 10.067 6.038 -5.879 10.886 -0.104 C6I C2X 31 C2X N6I N6I N 0 1 N N N -26.986 9.561 4.884 -5.386 12.088 0.377 N6I C2X 32 C2X N1I N1I N 0 1 Y N N -27.324 10.714 6.886 -6.655 10.854 -1.184 N1I C2X 33 C2X C2I C2I C 0 1 Y N N -26.872 11.225 8.031 -7.132 9.715 -1.653 C2I C2X 34 C2X N3I N3I N 0 1 Y N N -25.588 11.102 8.392 -6.873 8.557 -1.088 N3I C2X 35 C2X C4I C4I C 0 1 Y N N -24.743 10.480 7.544 -6.098 8.492 -0.003 C4I C2X 36 C2X C2C C2C C 0 1 N N N -21.316 8.618 9.867 -3.638 5.388 0.108 C2C C2X 37 C2X C3C C3C C 0 1 N N R -21.577 8.059 11.248 -3.207 3.925 0.301 C3C C2X 38 C2X O3C O3C O 0 1 N N N -20.965 6.822 11.479 -1.916 3.712 -0.271 O3C C2X 39 C2X PY PY P 0 1 N N S -19.807 6.731 12.579 -0.563 4.266 0.403 PY C2X 40 C2X O1Y O1Y O 0 1 N N N -18.530 6.659 11.771 -0.514 5.739 0.270 O1Y C2X 41 C2X O2Y O2Y O 0 1 N N N -19.991 7.766 13.649 -0.539 3.868 1.962 O2Y C2X 42 C2X O5D O5D O 0 1 N N N -20.134 5.313 13.209 0.714 3.619 -0.335 O5D C2X 43 C2X C5D C5D C 0 1 N N N -21.282 4.605 12.797 1.916 3.273 0.359 C5D C2X 44 C2X C4D C4D C 0 1 N N R -20.854 3.161 12.915 3.123 3.517 -0.548 C4D C2X 45 C2X O4D O4D O 0 1 N N N -20.563 2.647 11.617 3.247 4.916 -0.826 O4D C2X 46 C2X C1D C1D C 0 1 N N R -19.441 1.758 11.674 4.626 5.287 -0.836 C1D C2X 47 C2X N9N N9N N 0 1 Y N N -18.377 2.284 10.776 4.801 6.557 -0.126 N9N C2X 48 C2X C4N C4N C 0 1 Y N N -18.465 2.425 9.447 5.774 7.480 -0.356 C4N C2X 49 C2X N3N N3N N 0 1 N N N -19.412 2.175 8.501 6.832 7.571 -1.224 N3N C2X 50 C2X C2N C2N C 0 1 N N N -19.175 2.435 7.185 7.649 8.657 -1.205 C2N C2X 51 C2X N2N N2N N 0 1 N N N -20.138 2.173 6.270 8.694 8.710 -2.088 N2N C2X 52 C2X N1N N1N N 0 1 N N N -18.018 2.945 6.734 7.474 9.659 -0.371 N1N C2X 53 C2X C6N C6N C 0 1 N N N -17.001 3.236 7.551 6.467 9.662 0.516 C6N C2X 54 C2X O6N O6N O 0 1 N N N -15.937 3.709 7.092 6.315 10.599 1.285 O6N C2X 55 C2X C5N C5N C 0 1 Y N N -17.176 2.983 9.005 5.552 8.516 0.543 C5N C2X 56 C2X N7N N7N N 0 1 Y N N -16.424 3.131 10.112 4.464 8.188 1.277 N7N C2X 57 C2X C8N C8N C 0 1 Y N N -17.164 2.710 11.170 4.013 7.032 0.881 C8N C2X 58 C2X C2D C2D C 0 1 N N R -18.987 1.735 13.128 5.432 4.186 -0.132 C2D C2X 59 C2X O2D O2D O 0 1 N N N -19.624 0.633 13.782 6.464 3.698 -0.992 O2D C2X 60 C2X C6D C6D C 0 1 N N N -18.897 -0.593 13.670 7.724 4.349 -0.815 C6D C2X 61 C2X C3D C3D C 0 1 N N R -19.545 3.035 13.684 4.410 3.072 0.164 C3D C2X 62 C2X O3D O3D O 0 1 N N N -19.764 3.025 15.097 4.867 1.825 -0.361 O3D C2X 63 C2X O4E O4E O 0 1 N N N -24.838 4.235 9.081 -8.756 -4.175 -0.888 O4E C2X 64 C2X C4E C4E C 0 1 N N R -23.807 3.959 10.036 -7.536 -3.535 -0.501 C4E C2X 65 C2X C5E C5E C 0 1 N N N -23.030 2.744 9.581 -6.802 -4.399 0.525 C5E C2X 66 C2X O5E O5E O 0 1 N N N -23.982 1.687 9.571 -6.133 -5.471 -0.140 O5E C2X 67 C2X PU PU P 0 1 N N R -23.503 0.162 9.727 -5.534 -6.748 0.636 PU C2X 68 C2X O1U O1U O 0 1 N N N -24.741 -0.702 9.811 -5.147 -6.329 2.141 O1U C2X 69 C2X O2U O2U O 0 1 N N N -22.470 -0.083 8.651 -6.550 -7.825 0.670 O2U C2X 70 C2X O3U O3U O 0 1 N N N -22.788 0.143 11.177 -4.219 -7.276 -0.129 O3U C2X 71 C2X C1L C1L C 0 1 N N N -23.482 -0.279 12.357 -3.440 -8.382 0.334 C1L C2X 72 C2X C2L C2L C 0 1 N N N -22.753 0.232 13.605 -2.251 -8.599 -0.605 C2L C2X 73 C2X C3L C3L C 0 1 N N N -21.764 -0.790 14.180 -1.392 -9.751 -0.082 C3L C2X 74 C2X C4L C4L C 0 1 N N N -21.319 -0.401 15.594 -0.040 -9.747 -0.798 C4L C2X 75 C2X C5L C5L C 0 1 N N N -19.927 -0.938 15.933 1.065 -9.390 0.198 C5L C2X 76 C2X C6L C6L C 0 1 N N N -19.809 -1.327 17.410 2.413 -9.358 -0.524 C6L C2X 77 C2X O6L O6L O 0 1 N N N -18.547 -0.922 17.966 2.875 -8.009 -0.613 O6L C2X 78 C2X N6L N6L N 0 1 N N N -18.120 -1.438 19.252 4.269 -7.829 -0.209 N6L C2X 79 C2X O3X O3X O 0 1 N N N -17.819 -0.607 20.397 4.797 -6.553 -0.693 O3X C2X 80 C2X PX PX P 0 1 N N S -16.379 0.104 20.567 6.108 -6.047 0.093 PX C2X 81 C2X O2X O2X O 0 1 N N N -16.576 1.558 20.928 5.784 -5.865 1.525 O2X C2X 82 C2X O1X O1X O 0 1 N N N -15.503 -0.761 21.441 7.279 -7.142 -0.057 O1X C2X 83 C2X O3B O3B O 0 1 N N N -15.776 0.033 19.072 6.601 -4.646 -0.528 O3B C2X 84 C2X C3B C3B C 0 1 N N R -16.111 0.968 18.049 7.584 -3.821 0.100 C3B C2X 85 C2X C4B C4B C 0 1 N N R -16.348 0.188 16.762 7.589 -2.418 -0.529 C4B C2X 86 C2X C5B C5B C 0 1 N N N -17.221 1.005 15.812 6.914 -1.424 0.417 C5B C2X 87 C2X O5B O5B O 0 1 N N N -18.092 1.820 16.596 6.263 -0.405 -0.347 O5B C2X 88 C2X PZ PZ P 0 1 N N S -18.585 3.312 16.177 6.256 1.145 0.089 PZ C2X 89 C2X O2Z O2Z O 0 1 N N N -17.449 4.048 15.520 7.383 1.846 -0.565 O2Z C2X 90 C2X O1Z O1Z O 0 1 N N N -19.255 3.871 17.409 6.413 1.253 1.688 O1Z C2X 91 C2X C2B C2B C 0 1 N N R -14.836 1.694 17.735 8.997 -4.377 -0.160 C2B C2X 92 C2X O2B O2B O 0 1 N N N -14.167 2.209 18.881 8.938 -5.477 -1.070 O2B C2X 93 C2X C6B C6B C 0 1 N N N -13.801 3.577 18.699 9.968 -6.449 -0.874 C6B C2X 94 C2X C1B C1B C 0 1 N N R -14.120 0.481 17.206 9.776 -3.210 -0.784 C1B C2X 95 C2X O4B O4B O 0 1 N N N -15.034 -0.001 16.212 8.954 -2.043 -0.734 O4B C2X 96 C2X N9A N9A N 0 1 Y N N -12.748 0.823 16.768 11.007 -2.976 -0.025 N9A C2X 97 C2X C4A C4A C 0 1 Y N N -12.213 2.050 16.780 12.203 -3.626 -0.198 C4A C2X 98 C2X C5A C5A C 0 1 Y N N -10.912 1.934 16.321 13.085 -3.072 0.745 C5A C2X 99 C2X N7A N7A N 0 1 Y N N -10.687 0.628 16.056 12.394 -2.131 1.433 N7A C2X 100 C2X C8A C8A C 0 1 Y N N -11.823 -0.049 16.340 11.177 -2.069 0.978 C8A C2X 101 C2X N3A N3A N 0 1 Y N N -12.693 3.274 17.124 12.642 -4.584 -1.008 N3A C2X 102 C2X C2A C2A C 0 1 Y N N -11.907 4.360 17.016 13.885 -5.011 -0.930 C2A C2X 103 C2X N1A N1A N 0 1 Y N N -10.644 4.271 16.571 14.749 -4.522 -0.060 N1A C2X 104 C2X C6A C6A C 0 1 Y N N -10.126 3.073 16.219 14.401 -3.561 0.790 C6A C2X 105 C2X N6A N6A N 0 1 N N N -8.853 2.973 15.772 15.315 -3.055 1.698 N6A C2X 106 C2X H8G H8G H 0 1 N N N -25.798 2.655 7.301 -10.039 -5.021 1.262 H8G C2X 107 C2X HN2G HN2G H 0 0 N N N -32.449 4.741 9.931 -15.867 -1.565 -2.185 HN2G C2X 108 C2X HN2A HN2A H 0 0 N N N -31.262 5.354 11.093 -14.375 -1.181 -2.853 HN2A C2X 109 C2X HN3G HN3G H 0 0 N N N -28.955 4.811 10.477 -12.425 -2.095 -1.987 HN3G C2X 110 C2X H1E H1E H 0 1 N N N -26.525 5.064 10.058 -10.100 -3.076 -2.006 H1E C2X 111 C2X H2E H2E H 0 1 N N N -25.924 2.080 10.575 -9.972 -1.602 0.470 H2E C2X 112 C2X H6E H6E H 0 1 N N N -28.270 2.112 12.774 -10.434 0.671 -2.178 H6E C2X 113 C2X H6EA H6EA H 0 0 N N N -28.722 2.776 11.167 -11.377 -0.619 -1.393 H6EA C2X 114 C2X H6EB H6EB H 0 0 N N N -27.517 1.448 11.284 -10.472 0.551 -0.402 H6EB C2X 115 C2X H3E H3E H 0 1 N N N -24.016 2.974 12.020 -7.885 -2.249 1.211 H3E C2X 116 C2X HO2V HO2V H 0 0 N N N -22.910 4.536 13.449 -6.009 0.557 2.553 HO2V C2X 117 C2X H5C H5C H 0 1 N N N -23.265 8.581 13.293 -5.163 2.296 1.373 H5C C2X 118 C2X H5CA H5CA H 0 0 N N N -22.475 6.911 13.179 -3.820 1.318 0.737 H5CA C2X 119 C2X H4C H4C H 0 1 N N N -23.498 6.885 10.850 -3.872 2.709 -1.367 H4C C2X 120 C2X H7C H7C H 0 1 N N N -24.522 8.745 10.032 -5.737 3.971 -1.728 H7C C2X 121 C2X H7CA H7CA H 0 0 N N N -23.993 9.767 11.327 -6.299 3.716 -0.055 H7CA C2X 122 C2X H6C H6C H 0 1 N N N -22.846 11.502 9.382 -6.958 5.813 0.412 H6C C2X 123 C2X H6CA H6CA H 0 0 N N N -21.422 10.842 8.587 -5.739 5.437 1.653 H6CA C2X 124 C2X H8I H8I H 0 1 N N N -21.965 9.140 6.325 -4.368 7.449 2.614 H8I C2X 125 C2X HN6I HN6I H 0 0 N N N -27.107 10.299 4.221 -4.821 12.099 1.166 HN6I C2X 126 C2X HN6A HN6A H 0 0 N N N -26.347 8.885 4.517 -5.605 12.918 -0.074 HN6A C2X 127 C2X H2I H2I H 0 1 N N N -27.556 11.750 8.682 -7.758 9.737 -2.533 H2I C2X 128 C2X H2C H2C H 0 1 N N N -21.250 7.851 9.081 -3.017 5.860 -0.654 H2C C2X 129 C2X H2CA H2CA H 0 0 N N N -20.354 9.131 9.721 -3.547 5.928 1.049 H2CA C2X 130 C2X H3C H3C H 0 1 N N N -21.193 8.795 11.970 -3.194 3.681 1.364 H3C C2X 131 C2X HO2Y HO2Y H 0 0 N N N -20.030 7.341 14.498 0.250 4.170 2.433 HO2Y C2X 132 C2X H5D H5D H 0 1 N N N -22.147 4.826 13.439 2.006 3.885 1.256 H5D C2X 133 C2X H5DA H5DA H 0 0 N N N -21.612 4.874 11.783 1.881 2.220 0.640 H5DA C2X 134 C2X H4D H4D H 0 1 N N N -21.670 2.625 13.421 3.008 2.967 -1.481 H4D C2X 135 C2X H1D H1D H 0 1 N N N -19.685 0.738 11.343 4.971 5.393 -1.864 H1D C2X 136 C2X HN3N HN3N H 0 0 N N N -20.295 1.795 8.777 6.999 6.854 -1.856 HN3N C2X 137 C2X HN2N HN2N H 0 0 N N N -19.812 2.417 5.357 8.839 7.981 -2.711 HN2N C2X 138 C2X HN2B HN2B H 0 0 N N N -21.040 1.793 6.477 9.288 9.476 -2.091 HN2B C2X 139 C2X H8N H8N H 0 1 N N N -16.823 2.716 12.195 3.151 6.527 1.289 H8N C2X 140 C2X H2D H2D H 0 1 N N N -17.899 1.637 13.257 5.860 4.564 0.797 H2D C2X 141 C2X H6D H6D H 0 1 N N N -18.710 -0.814 12.609 7.594 5.426 -0.916 H6D C2X 142 C2X H6DA H6DA H 0 0 N N N -17.937 -0.500 14.199 8.114 4.122 0.177 H6DA C2X 143 C2X H6DB H6DB H 0 0 N N N -19.484 -1.409 14.116 8.425 3.994 -1.571 H6DB C2X 144 C2X H3D H3D H 0 1 N N N -18.848 3.877 13.557 4.240 2.993 1.239 H3D C2X 145 C2X H4E H4E H 0 1 N N N -23.101 4.794 10.156 -6.907 -3.383 -1.378 H4E C2X 146 C2X H5E H5E H 0 1 N N N -22.602 2.900 8.580 -6.071 -3.789 1.056 H5E C2X 147 C2X H5EA H5EA H 0 0 N N N -22.178 2.527 10.242 -7.520 -4.806 1.237 H5EA C2X 148 C2X HO1U HO1U H 0 0 N N N -24.940 -0.883 10.722 -4.780 -7.051 2.669 HO1U C2X 149 C2X H1L H1L H 0 1 N N N -24.505 0.126 12.342 -3.075 -8.173 1.340 H1L C2X 150 C2X H1LA H1LA H 0 0 N N N -23.516 -1.378 12.383 -4.058 -9.279 0.351 H1LA C2X 151 C2X H2L H2L H 0 1 N N N -22.194 1.139 13.332 -2.616 -8.841 -1.603 H2L C2X 152 C2X H2LA H2LA H 0 0 N N N -23.513 0.428 14.376 -1.652 -7.689 -0.648 H2LA C2X 153 C2X H3L H3L H 0 1 N N N -22.253 -1.775 14.220 -1.235 -9.630 0.990 H3L C2X 154 C2X H3LA H3LA H 0 0 N N N -20.876 -0.818 13.531 -1.900 -10.697 -0.270 H3LA C2X 155 C2X H4L H4L H 0 1 N N N -21.297 0.697 15.664 0.153 -10.736 -1.215 H4L C2X 156 C2X H4LA H4LA H 0 0 N N N -22.033 -0.840 16.306 -0.057 -9.011 -1.602 H4LA C2X 157 C2X H5L H5L H 0 1 N N N -19.734 -1.829 15.318 0.861 -8.410 0.630 H5L C2X 158 C2X H5LA H5LA H 0 0 N N N -19.194 -0.143 15.729 1.094 -10.137 0.991 H5LA C2X 159 C2X H6L H6L H 0 1 N N N -20.617 -0.834 17.971 3.137 -9.954 0.032 H6L C2X 160 C2X H6LA H6LA H 0 0 N N N -19.883 -2.422 17.485 2.298 -9.770 -1.527 H6LA C2X 161 C2X HN6L HN6L H 0 0 N N N -18.868 -2.029 19.553 4.368 -7.904 0.793 HN6L C2X 162 C2X HO1X HO1X H 0 0 N N N -14.687 -0.943 20.991 7.052 -8.012 0.298 HO1X C2X 163 C2X H3B H3B H 0 1 N N N -16.961 1.594 18.357 7.396 -3.754 1.171 H3B C2X 164 C2X H4B H4B H 0 1 N N N -16.868 -0.767 16.929 7.065 -2.439 -1.484 H4B C2X 165 C2X H5B H5B H 0 1 N N N -16.588 1.639 15.174 6.177 -1.946 1.028 H5B C2X 166 C2X H5BA H5BA H 0 0 N N N -17.808 0.336 15.166 7.665 -0.969 1.063 H5BA C2X 167 C2X HO1Z HO1Z H 0 0 N N N -18.609 3.988 18.096 7.228 0.862 2.030 HO1Z C2X 168 C2X H2B H2B H 0 1 N N N -14.928 2.586 17.098 9.461 -4.685 0.777 H2B C2X 169 C2X H6BB H6BB H 0 0 N N N -12.839 3.632 18.169 10.942 -5.977 -1.003 H6BB C2X 170 C2X H6BA H6BA H 0 0 N N N -14.575 4.088 18.108 9.893 -6.860 0.133 H6BA C2X 171 C2X H1B H1B H 0 1 N N N -13.908 -0.317 17.932 10.021 -3.444 -1.820 H1B C2X 172 C2X H8A H8A H 0 1 N N N -11.962 -1.115 16.239 10.411 -1.403 1.347 H8A C2X 173 C2X H2A H2A H 0 1 N N N -12.301 5.326 17.294 14.209 -5.791 -1.603 H2A C2X 174 C2X HN6B HN6B H 0 0 N N N -8.851 2.948 14.772 15.049 -2.355 2.314 HN6B C2X 175 C2X HN6C HN6C H 0 0 N N N -8.326 3.763 16.087 16.221 -3.401 1.719 HN6C C2X 176 C2X HN7I HN7I H 0 0 N N N -24.091 8.888 4.904 -4.347 9.959 2.205 HN7I C2X 177 C2X H6BC H6BC H 0 0 N N N -13.707 4.066 19.680 9.853 -7.251 -1.603 H6BC C2X 178 # 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 C2X O6G C6G DOUB N N 1 C2X C6G C5G SING N N 2 C2X C6G N1G SING N N 3 C2X N7G C5G SING Y N 4 C2X C5G C4G DOUB Y N 5 C2X N7G C8G DOUB Y N 6 C2X C8G N9G SING Y N 7 C2X C8G H8G SING N N 8 C2X N1G C2G DOUB N N 9 C2X C2G N3G SING N N 10 C2X C2G N2G SING N N 11 C2X N2G HN2G SING N N 12 C2X N2G HN2A SING N N 13 C2X C4G N3G SING N N 14 C2X N3G HN3G SING N N 15 C2X N9G C4G SING Y N 16 C2X N9G C1E SING N N 17 C2X O4E C1E SING N N 18 C2X C1E C2E SING N N 19 C2X C1E H1E SING N N 20 C2X C2E C3E SING N N 21 C2X C2E O2E SING N N 22 C2X C2E H2E SING N N 23 C2X C6E O2E SING N N 24 C2X C6E H6E SING N N 25 C2X C6E H6EA SING N N 26 C2X C6E H6EB SING N N 27 C2X C4E C3E SING N N 28 C2X C3E O3E SING N N 29 C2X C3E H3E SING N N 30 C2X O3E PV SING N N 31 C2X O5C PV SING N N 32 C2X PV O1V DOUB N N 33 C2X PV O2V SING N N 34 C2X O2V HO2V SING N N 35 C2X C5C O5C SING N N 36 C2X C4C C5C SING N N 37 C2X C5C H5C SING N N 38 C2X C5C H5CA SING N N 39 C2X C7C C4C SING N N 40 C2X C3C C4C SING N N 41 C2X C4C H4C SING N N 42 C2X N1C C7C SING N N 43 C2X C7C H7C SING N N 44 C2X C7C H7CA SING N N 45 C2X C6C N1C SING N N 46 C2X N1C C2C SING N N 47 C2X C9I C6C SING N N 48 C2X C6C H6C SING N N 49 C2X C6C H6CA SING N N 50 C2X C8I C9I DOUB Y N 51 C2X C4I C9I SING Y N 52 C2X N7I C8I SING Y N 53 C2X C8I H8I SING N N 54 C2X N7I C5I SING Y N 55 C2X C6I C5I DOUB Y N 56 C2X C5I C4I SING Y N 57 C2X N6I C6I SING N N 58 C2X C6I N1I SING Y N 59 C2X N6I HN6I SING N N 60 C2X N6I HN6A SING N N 61 C2X N1I C2I DOUB Y N 62 C2X C2I N3I SING Y N 63 C2X C2I H2I SING N N 64 C2X C4I N3I DOUB Y N 65 C2X C2C C3C SING N N 66 C2X C2C H2C SING N N 67 C2X C2C H2CA SING N N 68 C2X C3C O3C SING N N 69 C2X C3C H3C SING N N 70 C2X O3C PY SING N N 71 C2X O1Y PY DOUB N N 72 C2X PY O5D SING N N 73 C2X PY O2Y SING N N 74 C2X O2Y HO2Y SING N N 75 C2X C5D O5D SING N N 76 C2X C5D C4D SING N N 77 C2X C5D H5D SING N N 78 C2X C5D H5DA SING N N 79 C2X O4D C4D SING N N 80 C2X C4D C3D SING N N 81 C2X C4D H4D SING N N 82 C2X O4D C1D SING N N 83 C2X N9N C1D SING N N 84 C2X C1D C2D SING N N 85 C2X C1D H1D SING N N 86 C2X C4N N9N SING Y N 87 C2X N9N C8N SING Y N 88 C2X N3N C4N SING N N 89 C2X C5N C4N DOUB Y N 90 C2X C2N N3N SING N N 91 C2X N3N HN3N SING N N 92 C2X N2N C2N SING N N 93 C2X N1N C2N DOUB N N 94 C2X N2N HN2N SING N N 95 C2X N2N HN2B SING N N 96 C2X N1N C6N SING N N 97 C2X O6N C6N DOUB N N 98 C2X C6N C5N SING N N 99 C2X C5N N7N SING Y N 100 C2X N7N C8N DOUB Y N 101 C2X C8N H8N SING N N 102 C2X C2D C3D SING N N 103 C2X C2D O2D SING N N 104 C2X C2D H2D SING N N 105 C2X C6D O2D SING N N 106 C2X C6D H6D SING N N 107 C2X C6D H6DA SING N N 108 C2X C6D H6DB SING N N 109 C2X C3D O3D SING N N 110 C2X C3D H3D SING N N 111 C2X O3D PZ SING N N 112 C2X O4E C4E SING N N 113 C2X C5E C4E SING N N 114 C2X C4E H4E SING N N 115 C2X O5E C5E SING N N 116 C2X C5E H5E SING N N 117 C2X C5E H5EA SING N N 118 C2X O5E PU SING N N 119 C2X O2U PU DOUB N N 120 C2X PU O1U SING N N 121 C2X PU O3U SING N N 122 C2X O1U HO1U SING N N 123 C2X O3U C1L SING N N 124 C2X C1L C2L SING N N 125 C2X C1L H1L SING N N 126 C2X C1L H1LA SING N N 127 C2X C2L C3L SING N N 128 C2X C2L H2L SING N N 129 C2X C2L H2LA SING N N 130 C2X C3L C4L SING N N 131 C2X C3L H3L SING N N 132 C2X C3L H3LA SING N N 133 C2X C4L C5L SING N N 134 C2X C4L H4L SING N N 135 C2X C4L H4LA SING N N 136 C2X C5L C6L SING N N 137 C2X C5L H5L SING N N 138 C2X C5L H5LA SING N N 139 C2X C6L O6L SING N N 140 C2X C6L H6L SING N N 141 C2X C6L H6LA SING N N 142 C2X O6L N6L SING N N 143 C2X N6L O3X SING N N 144 C2X N6L HN6L SING N N 145 C2X O3X PX SING N N 146 C2X O3B PX SING N N 147 C2X PX O2X DOUB N N 148 C2X PX O1X SING N N 149 C2X O1X HO1X SING N N 150 C2X C3B O3B SING N N 151 C2X C4B C3B SING N N 152 C2X C2B C3B SING N N 153 C2X C3B H3B SING N N 154 C2X C5B C4B SING N N 155 C2X O4B C4B SING N N 156 C2X C4B H4B SING N N 157 C2X C5B O5B SING N N 158 C2X C5B H5B SING N N 159 C2X C5B H5BA SING N N 160 C2X PZ O5B SING N N 161 C2X O2Z PZ DOUB N N 162 C2X PZ O1Z SING N N 163 C2X O1Z HO1Z SING N N 164 C2X C1B C2B SING N N 165 C2X C2B O2B SING N N 166 C2X C2B H2B SING N N 167 C2X C6B O2B SING N N 168 C2X C6B H6BC SING N N 169 C2X C6B H6BB SING N N 170 C2X C6B H6BA SING N N 171 C2X O4B C1B SING N N 172 C2X N9A C1B SING N N 173 C2X C1B H1B SING N N 174 C2X C8A N9A SING Y N 175 C2X N9A C4A SING Y N 176 C2X C5A C4A SING Y N 177 C2X C4A N3A DOUB Y N 178 C2X N7A C5A SING Y N 179 C2X C6A C5A DOUB Y N 180 C2X N7A C8A DOUB Y N 181 C2X C8A H8A SING N N 182 C2X C2A N3A SING Y N 183 C2X N1A C2A DOUB Y N 184 C2X C2A H2A SING N N 185 C2X C6A N1A SING Y N 186 C2X N6A C6A SING N N 187 C2X N6A HN6B SING N N 188 C2X N6A HN6C SING N N 189 C2X N7I HN7I SING N N 190 # 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 C2X SMILES ACDLabs 10.04 "O=P7(O)OCC%13OC(n1c2ncnc(c2nc1)N)C(OC)C%13OP(=O)(O)ONOCCCCCCOP(=O)(O)OCC%12OC(n3c4NC(=NC(=O)c4nc3)N)C(OC)C%12OP(=O)(O)OCC%11C(OP(=O)(O)OCC8OC(n5c6NC(=NC(=O)c6nc5)N)C(OC)C8O7)CN(Cc%10c9ncnc(c9nc%10)N)C%11" C2X SMILES_CANONICAL CACTVS 3.341 ;CO[C@@H]1[C@@H]2O[P@](O)(=O)OC[C@H]3CN(C[C@@H]3O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](OC)[C@@H]4O[P@](O)(=O)OC[C@H]5O[C@H]([C@H](OC)[C@@H]5O[P@@](O)(=O)ONOCCCCCCO[P@](O)(=O)OC[C@H]2O[C@H]1n6cnc7C(=O)N=C(N)Nc67)n8cnc9c(N)ncnc89)n%10cnc%11C(=O)N=C(N)Nc%10%11)Cc%12c[nH]c%13c(N)ncnc%12%13 ; C2X SMILES CACTVS 3.341 "CO[CH]1[CH]2O[P](O)(=O)OC[CH]3CN(C[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](OC)[CH]4O[P](O)(=O)OC[CH]5O[CH]([CH](OC)[CH]5O[P](O)(=O)ONOCCCCCCO[P](O)(=O)OC[CH]2O[CH]1n6cnc7C(=O)N=C(N)Nc67)n8cnc9c(N)ncnc89)n%10cnc%11C(=O)N=C(N)Nc%10%11)Cc%12c[nH]c%13c(N)ncnc%12%13" C2X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 ;CO[C@@H]1[C@H]2[C@@H](CO[P@@](=O)(OCCCCCCONO[P@](=O)(O[C@@H]3[C@@H](CO[P@@](=O)(O[C@@H]4[C@@H](CO[P@@](=O)(O[C@H]5CN(C[C@@H]5CO[P@@](=O)(O2)O)Cc6c[nH]c7c6ncnc7N)O)O[C@H]([C@@H]4OC)n8cnc9c8NC(=NC9=O)N)O)O[C@H]([C@@H]3OC)n2cnc3c2ncnc3N)O)O)O[C@H]1n1cnc2c1NC(=NC2=O)N ; C2X SMILES "OpenEye OEToolkits" 1.5.0 "COC1C2C(COP(=O)(OCCCCCCONOP(=O)(OC3C(COP(=O)(OC4C(COP(=O)(OC5CN(CC5COP(=O)(O2)O)Cc6c[nH]c7c6ncnc7N)O)OC(C4OC)n8cnc9c8NC(=NC9=O)N)O)OC(C3OC)n2cnc3c2ncnc3N)O)O)OC1n1cnc2c1NC(=NC2=O)N" C2X InChI InChI 1.03 ;InChI=1S/C51H72N21O29P5/c1-85-37-34-26(95-48(37)71-21-62-32-43(71)64-50(54)66-45(32)73)15-91-102(75,76)89-9-7-5-4-6-8-88-68-101-106(83,84)100-36-28(94-47(39(36)87-3)70-20-61-31-41(53)59-19-60-42(31)70)17-93-105(81,82)99-35-27(96-49(38(35)86-2)72-22-63-33-44(72)65-51(55)67-46(33)74)16-92-103(77,78)97-25-13-69(12-24(25)14-90-104(79,80)98-34)11-23-10-56-30-29(23)57-18-58-40(30)52/h10,18-22,24-28,34-39,47-49,56,68H,4-9,11-17H2,1-3H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H2,52,57,58)(H2,53,59,60)(H3,54,64,66,73)(H3,55,65,67,74)/t24-,25+,26-,27-,28-,34-,35-,36-,37-,38-,39-,47-,48-,49-/m1/s1 ; C2X InChIKey InChI 1.03 UYGVCRAKTIGHOS-DFLHJNKYSA-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 C2X "SYSTEMATIC NAME" ACDLabs 10.04 ;9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-6-one) ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C2X "Create component" 2009-05-22 RCSB C2X "Modify aromatic_flag" 2011-06-04 RCSB C2X "Modify descriptor" 2011-06-04 RCSB #