data_D51 # _chem_comp.id D51 _chem_comp.name ;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H48 N10 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 934.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D51 _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 4UVB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 D51 P P P 0 1 N N N -6.419 66.129 90.429 -2.169 -2.787 -1.607 P D51 1 D51 N1 N1 N 0 1 N N N -8.379 58.428 85.530 5.357 2.142 -1.786 N1 D51 2 D51 C2 C2 C 0 1 N N N -9.408 57.565 85.718 5.315 3.486 -1.863 C2 D51 3 D51 O2 O2 O 0 1 N N N -9.765 57.256 86.877 5.002 4.008 -2.915 O2 D51 4 D51 N3 N3 N 0 1 N N N -10.022 57.002 84.671 5.608 4.268 -0.809 N3 D51 5 D51 C4 C4 C 0 1 N N N -9.672 57.289 83.410 6.203 3.761 0.291 C4 D51 6 D51 O4 O4 O 0 1 N N N -10.319 56.723 82.507 6.398 4.460 1.263 O4 D51 7 D51 N5 N5 N 0 1 N N N -8.205 58.539 81.777 6.733 1.786 1.662 N5 D51 8 D51 C6 C6 C 0 1 Y N N -7.505 60.359 80.403 7.062 -0.216 2.907 C6 D51 9 D51 C7 C7 C 0 1 Y N N -6.873 61.581 80.230 7.095 -1.591 3.015 C7 D51 10 D51 C8 C8 C 0 1 Y N N -6.240 62.248 81.405 6.868 -2.380 1.892 C8 D51 11 D51 C9 C9 C 0 1 Y N N -6.289 61.632 82.654 6.553 -1.786 0.686 C9 D51 12 D51 PA PA P 0 1 N N N -6.665 68.119 88.391 -4.830 -3.266 -0.391 PA D51 13 D51 "C1'" "C1'" C 0 1 N N N -6.362 60.415 85.281 5.203 -0.720 -1.383 "C1'" D51 14 D51 C10 C10 C 0 1 N N S -7.994 58.792 84.272 5.609 1.493 -0.503 C10 D51 15 D51 N10 N10 N 0 1 N N N -6.968 59.751 84.103 6.152 0.145 -0.669 N10 D51 16 D51 N1A N1A N 0 1 Y N N -4.104 78.444 89.991 -11.519 5.019 0.283 N1A D51 17 D51 O1A O1A O 0 1 N N N -5.757 68.580 87.273 -5.408 -3.619 -1.707 O1A D51 18 D51 C1B C1B C 0 1 N N R -6.052 73.860 88.493 -9.013 0.548 1.123 C1B D51 19 D51 O1P O1P O 0 1 N N N -5.224 65.561 91.155 -1.936 -4.241 -1.760 O1P D51 20 D51 "C2'" "C2'" C 0 1 N N S -7.282 61.386 86.046 3.849 -0.689 -0.672 "C2'" D51 21 D51 "O2'" "O2'" O 0 1 N N N -8.018 62.207 85.134 3.976 -1.286 0.620 "O2'" D51 22 D51 C2A C2A C 0 1 Y N N -5.297 77.872 90.263 -11.155 4.481 1.432 C2A D51 23 D51 O2A O2A O 0 1 N N N -8.004 67.484 88.079 -4.626 -4.604 0.481 O2A D51 24 D51 C2B C2B C 0 1 N N R -6.360 73.072 87.236 -10.084 -0.458 1.599 C2B D51 25 D51 O2B O2B O 0 1 N N N -7.124 73.838 86.303 -10.647 -0.039 2.844 O2B D51 26 D51 O2P O2P O 0 1 N N N -7.522 66.804 91.203 -2.506 -2.144 -3.044 O2P D51 27 D51 "C3'" "C3'" C 0 1 N N S -6.481 62.282 86.995 2.822 -1.469 -1.496 "C3'" D51 28 D51 "O3'" "O3'" O 0 1 N N N -5.639 61.453 87.798 2.695 -0.872 -2.788 "O3'" D51 29 D51 N3A N3A N 0 1 Y N N -5.651 76.665 89.786 -10.519 3.330 1.503 N3A D51 30 D51 C3B C3B C 0 1 N N S -7.144 71.894 87.788 -9.305 -1.781 1.775 C3B D51 31 D51 O3B O3B O 0 1 N N N -8.541 72.188 87.797 -9.363 -2.219 3.134 O3B D51 32 D51 O3P O3P O 0 1 N N N -5.802 67.142 89.335 -3.407 -2.544 -0.607 O3P D51 33 D51 "C4'" "C4'" C 0 1 N N R -7.311 63.157 87.945 1.468 -1.438 -0.784 "C4'" D51 34 D51 "O4'" "O4'" O 0 1 N N N -8.521 63.633 87.333 1.595 -2.035 0.508 "O4'" D51 35 D51 C4A C4A C 0 1 Y N N -4.808 75.946 88.994 -10.215 2.655 0.400 C4A D51 36 D51 C4B C4B C 0 1 N N R -6.697 71.754 89.232 -7.856 -1.417 1.384 C4B D51 37 D51 O4B O4B O 0 1 N N N -5.829 72.859 89.488 -7.983 -0.266 0.521 O4B D51 38 D51 C4X C4X C 0 1 N N S -8.317 57.871 83.130 6.620 2.316 0.293 C4X D51 39 D51 "C5'" "C5'" C 0 1 N N N -6.482 64.345 88.435 0.442 -2.218 -1.608 "C5'" D51 40 D51 "O5'" "O5'" O 0 1 N N N -7.116 64.957 89.563 -0.848 -2.092 -1.005 "O5'" D51 41 D51 C5A C5A C 0 1 Y N N -3.492 76.507 88.648 -10.581 3.186 -0.849 C5A D51 42 D51 C5B C5B C 0 1 N N N -5.979 70.437 89.489 -7.200 -2.577 0.632 C5B D51 43 D51 O5B O5B O 0 1 N N N -6.922 69.366 89.382 -5.827 -2.267 0.383 O5B D51 44 D51 C5X C5X C 0 1 Y N N -7.559 59.734 81.649 6.741 0.391 1.693 C5X D51 45 D51 C6A C6A C 0 1 Y N N -3.172 77.843 89.215 -11.258 4.418 -0.873 C6A D51 46 D51 N6A N6A N 0 1 N N N -1.988 78.448 88.964 -11.643 4.990 -2.072 N6A D51 47 D51 N7A N7A N 0 1 Y N N -2.876 75.597 87.863 -10.157 2.313 -1.794 N7A D51 48 D51 C7M C7M C 0 1 N N N -6.847 62.201 78.855 7.441 -2.234 4.333 C7M D51 49 D51 C8A C8A C 0 1 Y N N -3.725 74.545 87.718 -9.568 1.305 -1.219 C8A D51 50 D51 C8M C8M C 0 1 N N N -5.545 63.578 81.261 6.905 -3.883 2.005 C8M D51 51 D51 C9A C9A C 0 1 Y N N -6.921 60.396 82.831 6.486 -0.400 0.581 C9A D51 52 D51 N9A N9A N 0 1 Y N N -4.875 74.758 88.390 -9.578 1.469 0.134 N9A D51 53 D51 NAA NAA N 0 1 N N N -6.725 57.623 79.973 8.553 1.458 3.239 NAA D51 54 D51 CAB CAB C 0 1 Y N N -3.928 54.654 84.380 8.377 -1.446 -2.532 CAB D51 55 D51 CAD CAD C 0 1 Y N N -5.055 54.775 85.196 8.777 -1.403 -1.210 CAD D51 56 D51 CAE CAE C 0 1 Y N N -3.936 55.220 83.104 7.869 -0.312 -3.138 CAE D51 57 D51 CAH CAH C 0 1 Y N N -6.181 55.463 84.736 8.663 -0.228 -0.491 CAH D51 58 D51 CAI CAI C 0 1 Y N N -5.058 55.909 82.642 7.759 0.864 -2.421 CAI D51 59 D51 CAL CAL C 0 1 N N N -7.694 56.265 81.610 8.979 2.165 0.905 CAL D51 60 D51 CAM CAM C 0 1 N N S -7.314 56.714 83.019 8.029 2.187 -0.312 CAM D51 61 D51 CAN CAN C 0 1 N N N -9.072 57.277 79.809 7.942 3.750 2.578 CAN D51 62 D51 CAO CAO C 0 1 N N R -7.897 57.525 80.774 8.054 2.289 2.136 CAO D51 63 D51 CAP CAP C 0 1 Y N N -6.185 56.029 83.459 8.148 0.904 -1.095 CAP D51 64 D51 HN1 HN1 H 0 1 N N N -7.897 58.802 86.322 5.216 1.606 -2.582 HN1 D51 65 D51 HN3 HN3 H 0 1 N N N -10.762 56.349 84.834 5.389 5.212 -0.841 HN3 D51 66 D51 H6 H6 H 0 1 N N N -7.967 59.879 79.553 7.285 0.395 3.769 H6 D51 67 D51 H9 H9 H 0 1 N N N -5.830 62.118 83.502 6.357 -2.401 -0.181 H9 D51 68 D51 "H1'" "H1'" H 0 1 N N N -6.040 59.631 85.982 5.085 -0.363 -2.406 "H1'" D51 69 D51 "H1'A" "H1'A" H 0 0 N N N -5.485 60.982 84.936 5.583 -1.742 -1.398 "H1'A" D51 70 D51 H10 H10 H 0 1 N N N -8.828 59.485 84.090 4.674 1.433 0.054 H10 D51 71 D51 H1B H1B H 0 1 N N N -6.937 74.458 88.758 -8.611 1.103 1.971 H1B D51 72 D51 "H2'" "H2'" H 0 1 N N N -7.982 60.788 86.648 3.519 0.344 -0.564 "H2'" D51 73 D51 "HO2'" "HO2'" H 0 0 N N N -8.579 62.799 85.622 4.320 -2.190 0.604 "HO2'" D51 74 D51 H2A H2A H 0 1 N N N -5.996 78.406 90.890 -11.387 5.004 2.348 H2A D51 75 D51 HO2A HO2A H 0 0 N N N -8.126 67.447 87.138 -4.249 -4.448 1.358 HO2A D51 76 D51 H2B H2B H 0 1 N N N -5.424 72.715 86.781 -10.864 -0.571 0.845 H2B D51 77 D51 HO2B HO2B H 0 0 N N N -7.298 73.314 85.530 -11.326 -0.635 3.189 HO2B D51 78 D51 HO2P HO2P H 0 0 N N N -7.314 66.789 92.130 -2.671 -1.192 -3.020 HO2P D51 79 D51 "H3'" "H3'" H 0 1 N N N -5.856 62.949 86.383 3.153 -2.503 -1.604 "H3'" D51 80 D51 "HO3'" "HO3'" H 0 0 N N N -5.135 61.995 88.393 2.405 0.050 -2.768 "HO3'" D51 81 D51 H3B H3B H 0 1 N N N -6.919 70.978 87.221 -9.701 -2.548 1.110 H3B D51 82 D51 HO3B HO3B H 0 0 N N N -9.019 71.444 88.144 -10.258 -2.403 3.450 HO3B D51 83 D51 "H4'" "H4'" H 0 1 N N N -7.571 62.545 88.821 1.138 -0.405 -0.676 "H4'" D51 84 D51 "HO4'" "HO4'" H 0 0 N N N -9.001 64.168 87.954 1.886 -2.957 0.488 "HO4'" D51 85 D51 H4B H4B H 0 1 N N N -7.581 71.809 89.884 -7.276 -1.164 2.272 H4B D51 86 D51 "H5'" "H5'" H 0 1 N N N -5.481 63.994 88.727 0.409 -1.819 -2.621 "H5'" D51 87 D51 "H5'A" "H5'A" H 0 0 N N N -6.390 65.083 87.625 0.726 -3.270 -1.641 "H5'A" D51 88 D51 H5B H5B H 0 1 N N N -5.180 70.301 88.745 -7.265 -3.483 1.234 H5B D51 89 D51 H5BA H5BA H 0 0 N N N -5.543 70.445 90.499 -7.715 -2.732 -0.316 H5BA D51 90 D51 HN6A HN6A H 0 0 N N N -1.961 79.334 89.427 -11.447 4.541 -2.909 HN6A D51 91 D51 HN6B HN6B H 0 0 N N N -1.242 77.873 89.301 -12.110 5.840 -2.076 HN6B D51 92 D51 H7M H7M H 0 1 N N N -7.732 62.841 78.724 6.530 -2.392 4.911 H7M D51 93 D51 H7MA H7MA H 0 0 N N N -5.936 62.808 78.744 7.928 -3.192 4.153 H7MA D51 94 D51 H7MB H7MB H 0 0 N N N -6.853 61.406 78.094 8.115 -1.582 4.889 H7MB D51 95 D51 H8A H8A H 0 1 N N N -3.508 73.658 87.142 -9.136 0.462 -1.738 H8A D51 96 D51 H8M H8M H 0 1 N N N -6.267 64.390 81.431 5.908 -4.254 2.242 H8M D51 97 D51 H8MA H8MA H 0 0 N N N -4.733 63.649 82.000 7.236 -4.310 1.059 H8MA D51 98 D51 H8MB H8MB H 0 0 N N N -5.127 63.665 80.247 7.597 -4.170 2.796 H8MB D51 99 D51 HNAA HNAA H 0 0 N N N -6.682 56.844 79.347 8.888 0.569 2.899 HNAA D51 100 D51 HNAB HNAB H 0 0 N N N -6.752 58.473 79.446 9.271 1.940 3.758 HNAB D51 101 D51 HAB HAB H 0 1 N N N -3.055 54.126 84.734 8.466 -2.365 -3.094 HAB D51 102 D51 HAD HAD H 0 1 N N N -5.056 54.337 86.183 9.178 -2.288 -0.738 HAD D51 103 D51 HAE HAE H 0 1 N N N -3.067 55.124 82.470 7.556 -0.346 -4.171 HAE D51 104 D51 HAH HAH H 0 1 N N N -7.051 55.557 85.370 8.975 -0.195 0.542 HAH D51 105 D51 HAI HAI H 0 1 N N N -5.055 56.348 81.655 7.361 1.750 -2.894 HAI D51 106 D51 HAL HAL H 0 1 N N N -8.624 55.678 81.639 9.530 1.225 0.939 HAL D51 107 D51 HALA HALA H 0 0 N N N -6.888 55.653 81.179 9.669 3.007 0.862 HALA D51 108 D51 HAM HAM H 0 1 N N N -8.004 55.999 83.491 8.248 3.043 -0.950 HAM D51 109 D51 HAN HAN H 0 1 N N N -8.789 56.507 79.076 8.695 3.958 3.337 HAN D51 110 D51 HANA HANA H 0 0 N N N -9.949 56.936 80.379 8.101 4.402 1.719 HANA D51 111 D51 HANB HANB H 0 0 N N N -9.318 58.211 79.283 6.950 3.929 2.992 HANB D51 112 # 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 D51 O3P P SING N N 1 D51 "O5'" P SING N N 2 D51 P O1P DOUB N N 3 D51 P O2P SING N N 4 D51 C10 N1 SING N N 5 D51 N1 C2 SING N N 6 D51 N1 HN1 SING N N 7 D51 N3 C2 SING N N 8 D51 C2 O2 DOUB N N 9 D51 C4 N3 SING N N 10 D51 N3 HN3 SING N N 11 D51 O4 C4 DOUB N N 12 D51 C4X C4 SING N N 13 D51 CAO N5 SING N N 14 D51 C5X N5 SING N N 15 D51 N5 C4X SING N N 16 D51 C7 C6 DOUB Y N 17 D51 C6 C5X SING Y N 18 D51 C6 H6 SING N N 19 D51 C7M C7 SING N N 20 D51 C7 C8 SING Y N 21 D51 C8M C8 SING N N 22 D51 C8 C9 DOUB Y N 23 D51 C9 C9A SING Y N 24 D51 C9 H9 SING N N 25 D51 O1A PA DOUB N N 26 D51 O2A PA SING N N 27 D51 PA O3P SING N N 28 D51 PA O5B SING N N 29 D51 N10 "C1'" SING N N 30 D51 "C1'" "C2'" SING N N 31 D51 "C1'" "H1'" SING N N 32 D51 "C1'" "H1'A" SING N N 33 D51 C4X C10 SING N N 34 D51 N10 C10 SING N N 35 D51 C10 H10 SING N N 36 D51 C9A N10 SING N N 37 D51 C6A N1A DOUB Y N 38 D51 N1A C2A SING Y N 39 D51 C2B C1B SING N N 40 D51 N9A C1B SING N N 41 D51 C1B O4B SING N N 42 D51 C1B H1B SING N N 43 D51 "O2'" "C2'" SING N N 44 D51 "C2'" "C3'" SING N N 45 D51 "C2'" "H2'" SING N N 46 D51 "O2'" "HO2'" SING N N 47 D51 N3A C2A DOUB Y N 48 D51 C2A H2A SING N N 49 D51 O2A HO2A SING N N 50 D51 O2B C2B SING N N 51 D51 C2B C3B SING N N 52 D51 C2B H2B SING N N 53 D51 O2B HO2B SING N N 54 D51 O2P HO2P SING N N 55 D51 "C3'" "O3'" SING N N 56 D51 "C3'" "C4'" SING N N 57 D51 "C3'" "H3'" SING N N 58 D51 "O3'" "HO3'" SING N N 59 D51 C4A N3A SING Y N 60 D51 C3B O3B SING N N 61 D51 C3B C4B SING N N 62 D51 C3B H3B SING N N 63 D51 O3B HO3B SING N N 64 D51 "O4'" "C4'" SING N N 65 D51 "C4'" "C5'" SING N N 66 D51 "C4'" "H4'" SING N N 67 D51 "O4'" "HO4'" SING N N 68 D51 N9A C4A SING Y N 69 D51 C5A C4A DOUB Y N 70 D51 C4B O4B SING N N 71 D51 C4B C5B SING N N 72 D51 C4B H4B SING N N 73 D51 CAM C4X SING N N 74 D51 "C5'" "O5'" SING N N 75 D51 "C5'" "H5'" SING N N 76 D51 "C5'" "H5'A" SING N N 77 D51 N7A C5A SING Y N 78 D51 C5A C6A SING Y N 79 D51 O5B C5B SING N N 80 D51 C5B H5B SING N N 81 D51 C5B H5BA SING N N 82 D51 C5X C9A DOUB Y N 83 D51 N6A C6A SING N N 84 D51 N6A HN6A SING N N 85 D51 N6A HN6B SING N N 86 D51 C8A N7A DOUB Y N 87 D51 C7M H7M SING N N 88 D51 C7M H7MA SING N N 89 D51 C7M H7MB SING N N 90 D51 C8A N9A SING Y N 91 D51 C8A H8A SING N N 92 D51 C8M H8M SING N N 93 D51 C8M H8MA SING N N 94 D51 C8M H8MB SING N N 95 D51 NAA CAO SING N N 96 D51 NAA HNAA SING N N 97 D51 NAA HNAB SING N N 98 D51 CAE CAB DOUB Y N 99 D51 CAB CAD SING Y N 100 D51 CAB HAB SING N N 101 D51 CAH CAD DOUB Y N 102 D51 CAD HAD SING N N 103 D51 CAI CAE SING Y N 104 D51 CAE HAE SING N N 105 D51 CAP CAH SING Y N 106 D51 CAH HAH SING N N 107 D51 CAI CAP DOUB Y N 108 D51 CAI HAI SING N N 109 D51 CAO CAL SING N N 110 D51 CAL CAM SING N N 111 D51 CAL HAL SING N N 112 D51 CAL HALA SING N N 113 D51 CAM CAP SING N N 114 D51 CAM HAM SING N N 115 D51 CAN CAO SING N N 116 D51 CAN HAN SING N N 117 D51 CAN HANA SING N N 118 D51 CAN HANB SING N N 119 # 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 D51 SMILES ACDLabs 12.01 "O=C4NC(=O)NC5N(c1cc(c(cc1N3C(N)(C)CC(c2ccccc2)C345)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O" D51 InChI InChI 1.03 ;InChI=1S/C37H48N10O15P2/c1-17-9-21-22(10-18(17)2)47-36(3,39)11-20(19-7-5-4-6-8-19)37(47)33(43-35(54)44-34(37)53)45(21)12-23(48)27(50)24(49)13-59-63(55,56)62-64(57,58)60-14-25-28(51)29(52)32(61-25)46-16-42-26-30(38)40-15-41-31(26)46/h4-10,15-16,20,23-25,27-29,32-33,48-52H,11-14,39H2,1-3H3,(H,55,56)(H,57,58)(H2,38,40,41)(H2,43,44,53,54)/t20-,23-,24+,25+,27-,28+,29+,32+,33-,36+,37-/m0/s1 ; D51 InChIKey InChI 1.03 RMTTXOYQSVKKLC-TYNASPPKSA-N D51 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H]6NC(=O)NC(=O)[C@]67[C@@H](C[C@](C)(N)N7c2cc1C)c8ccccc8" D51 SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH]6NC(=O)NC(=O)[C]67[CH](C[C](C)(N)N7c2cc1C)c8ccccc8" D51 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N3[C@@](CC([C@@]34[C@H](N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8)(C)N" D51 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N3C(CC(C34C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8)(C)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 D51 "SYSTEMATIC NAME" ACDLabs 12.01 ;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D51 "Create component" 2014-08-05 EBI D51 "Initial release" 2014-09-10 RCSB #