data_D73 # _chem_comp.id D73 _chem_comp.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H46 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 932.767 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D73 _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 4UVA _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 D73 P P P 0 1 N N N -6.392 66.157 90.458 2.216 3.804 -0.643 P D73 1 D73 N1 N1 N 0 1 N N N -8.371 58.503 85.648 -6.714 1.729 1.342 N1 D73 2 D73 C2 C2 C 0 1 N N N -9.328 57.548 85.798 -7.387 1.615 2.493 C2 D73 3 D73 O2 O2 O 0 1 N N N -9.769 57.250 86.931 -7.170 2.412 3.387 O2 D73 4 D73 N3 N3 N 0 1 N N N -9.823 56.918 84.723 -8.296 0.645 2.691 N3 D73 5 D73 C4 C4 C 0 1 N N N -9.373 57.200 83.492 -8.432 -0.364 1.810 C4 D73 6 D73 O4 O4 O 0 1 N N N -9.876 56.594 82.520 -9.290 -1.202 1.985 O4 D73 7 D73 N5 N5 N 0 1 N N N -7.958 58.389 81.997 -8.284 -0.790 -0.601 N5 D73 8 D73 C6 C6 C 0 1 Y N N -7.346 60.113 80.496 -7.929 -1.447 -2.909 C6 D73 9 D73 C7 C7 C 0 1 Y N N -6.773 61.359 80.260 -7.221 -1.319 -4.091 C7 D73 10 D73 C8 C8 C 0 1 Y N N -6.202 62.138 81.398 -6.179 -0.415 -4.181 C8 D73 11 D73 C9 C9 C 0 1 Y N N -6.245 61.611 82.687 -5.840 0.373 -3.097 C9 D73 12 D73 PA PA P 0 1 N N N -6.583 68.143 88.397 5.014 3.291 0.191 PA D73 13 D73 "C1'" "C1'" C 0 1 N N N -6.254 60.467 85.373 -5.257 2.155 -0.967 "C1'" D73 14 D73 C10 C10 C 0 1 N N N -7.873 58.786 84.410 -6.803 0.840 0.391 C10 D73 15 D73 N10 N10 N 0 1 N N N -6.887 59.789 84.227 -6.223 1.064 -0.812 N10 D73 16 D73 N1A N1A N 0 1 Y N N -4.005 78.422 89.987 11.442 -5.010 -1.187 N1A D73 17 D73 O1A O1A O 0 1 N N N -5.613 68.586 87.321 5.852 3.850 -1.066 O1A D73 18 D73 C1B C1B C 0 1 N N R -6.012 73.863 88.509 8.628 -1.211 0.965 C1B D73 19 D73 O1P O1P O 0 1 N N N -7.480 66.834 91.255 2.353 4.373 -2.143 O1P D73 20 D73 "C2'" "C2'" C 0 1 N N S -7.185 61.449 86.096 -3.849 1.634 -0.671 "C2'" D73 21 D73 "O2'" "O2'" O 0 1 N N N -7.854 62.282 85.147 -3.796 1.137 0.667 "O2'" D73 22 D73 C2A C2A C 0 1 Y N N -5.195 77.854 90.281 11.087 -4.859 0.076 C2A D73 23 D73 O2A O2A O 0 1 N N N -7.906 67.503 88.031 4.962 4.326 1.247 O2A D73 24 D73 C2B C2B C 0 1 N N R -6.328 73.074 87.251 9.662 -0.352 1.737 C2B D73 25 D73 O2B O2B O 0 1 N N N -7.089 73.846 86.318 10.458 -1.166 2.600 O2B D73 26 D73 O2P O2P O 0 1 N N N -5.220 65.522 91.163 2.103 4.935 0.305 O2P D73 27 D73 "C3'" "C3'" C 0 1 N N S -6.402 62.334 87.062 -2.840 2.773 -0.833 "C3'" D73 28 D73 "O3'" "O3'" O 0 1 N N N -5.581 61.507 87.888 -2.893 3.270 -2.171 "O3'" D73 29 D73 N3A N3A N 0 1 Y N N -5.569 76.652 89.808 10.366 -3.839 0.491 N3A D73 30 D73 C3B C3B C 0 1 N N S -7.108 71.894 87.805 8.750 0.595 2.555 C3B D73 31 D73 O3B O3B O 0 1 N N N -8.509 72.161 87.790 8.587 0.104 3.887 O3B D73 32 D73 O3P O3P O 0 1 N N N -5.751 67.195 89.403 3.518 2.929 -0.280 O3P D73 33 D73 "C4'" "C4'" C 0 1 N N R -7.263 63.194 87.986 -1.432 2.253 -0.537 "C4'" D73 34 D73 "O4'" "O4'" O 0 1 N N N -8.456 63.665 87.339 -1.379 1.755 0.801 "O4'" D73 35 D73 C4A C4A C 0 1 Y N N -4.748 75.934 88.994 9.960 -2.905 -0.363 C4A D73 36 D73 C4B C4B C 0 1 N N R -6.675 71.776 89.257 7.406 0.569 1.802 C4B D73 37 D73 O4B O4B O 0 1 N N N -5.790 72.867 89.511 7.579 -0.271 0.649 O4B D73 38 D73 C4X C4X C 0 1 N N S -7.986 57.730 83.346 -7.535 -0.458 0.616 C4X D73 39 D73 "C5'" "C5'" C 0 1 N N N -6.440 64.381 88.481 -0.423 3.392 -0.699 "C5'" D73 40 D73 "O5'" "O5'" O 0 1 N N N -7.119 65.037 89.554 0.902 2.881 -0.537 "O5'" D73 41 D73 C5A C5A C 0 1 Y N N -3.435 76.489 88.623 10.311 -3.020 -1.719 C5A D73 42 D73 C5B C5B C 0 1 N N N -5.976 70.457 89.541 7.030 1.986 1.362 C5B D73 43 D73 O5B O5B O 0 1 N N N -6.919 69.400 89.349 5.730 1.970 0.768 O5B D73 44 D73 C5X C5X C 0 1 Y N N -7.387 59.592 81.785 -7.590 -0.667 -1.818 C5X D73 45 D73 C6A C6A C 0 1 Y N N -3.094 77.822 89.188 11.083 -4.126 -2.113 C6A D73 46 D73 N6A N6A N 0 1 N N N -1.912 78.417 88.908 11.460 -4.292 -3.434 N6A D73 47 D73 N7A N7A N 0 1 Y N N -2.840 75.580 87.820 9.778 -1.953 -2.361 N7A D73 48 D73 C7M C7M C 0 1 N N N -6.739 61.901 78.854 -7.586 -2.168 -5.281 C7M D73 49 D73 C8A C8A C 0 1 Y N N -3.701 74.537 87.690 9.138 -1.209 -1.507 C8A D73 50 D73 C8M C8M C 0 1 N N N -5.577 63.494 81.178 -5.408 -0.287 -5.470 C8M D73 51 D73 C9A C9A C 0 1 Y N N -6.815 60.360 82.929 -6.546 0.255 -1.909 C9A D73 52 D73 N9A N9A N 0 1 Y N N -4.833 74.754 88.387 9.220 -1.754 -0.260 N9A D73 53 D73 NAA NAA N 0 1 N N N -4.085 56.123 83.733 -4.445 -3.173 1.453 NAA D73 54 D73 CAB CAB C 0 1 Y N N -7.080 53.169 80.771 -8.471 -5.286 1.489 CAB D73 55 D73 CAD CAD C 0 1 Y N N -7.930 53.205 81.874 -7.980 -4.964 0.237 CAD D73 56 D73 CAE CAE C 0 1 Y N N -6.215 54.235 80.522 -8.324 -4.399 2.538 CAE D73 57 D73 CAH CAH C 0 1 Y N N -7.906 54.309 82.724 -7.341 -3.755 0.036 CAH D73 58 D73 CAI CAI C 0 1 Y N N -6.196 55.342 81.371 -7.684 -3.191 2.337 CAI D73 59 D73 CAL CAL C 0 1 N N N -6.396 56.059 84.683 -5.672 -1.197 2.108 CAL D73 60 D73 CAM CAM C 0 1 N N S -7.022 56.506 83.341 -6.494 -1.551 0.867 CAM D73 61 D73 CAN CAN C 0 1 N N N -4.487 54.357 85.420 -3.611 -2.084 3.442 CAN D73 62 D73 CAO CAO C 0 1 N N N -4.954 55.532 84.556 -4.569 -2.209 2.285 CAO D73 63 D73 CAP CAP C 0 1 Y N N -7.044 55.388 82.481 -7.192 -2.869 1.086 CAP D73 64 D73 HN3 HN3 H 0 1 N N N -10.538 56.228 84.841 -8.861 0.672 3.478 HN3 D73 65 D73 HN5 HN5 H 0 1 N N N -7.491 57.750 81.386 -9.209 -1.080 -0.568 HN5 D73 66 D73 H6 H6 H 0 1 N N N -7.761 59.548 79.674 -8.743 -2.154 -2.838 H6 D73 67 D73 H9 H9 H 0 1 N N N -5.832 62.177 83.509 -5.027 1.079 -3.175 H9 D73 68 D73 "H1'" "H1'" H 0 1 N N N -5.928 59.702 86.093 -5.298 2.534 -1.988 "H1'" D73 69 D73 "H1'A" "H1'A" H 0 0 N N N -5.378 61.023 85.008 -5.501 2.957 -0.271 "H1'A" D73 70 D73 HO1A HO1A H 0 0 N N N -5.979 68.394 86.466 5.927 3.223 -1.798 HO1A D73 71 D73 H1B H1B H 0 1 N N N -6.892 74.467 88.774 8.247 -2.013 1.597 H1B D73 72 D73 HO1P HO1P H 0 0 N N N -7.279 66.774 92.181 2.432 3.686 -2.819 HO1P D73 73 D73 "H2'" "H2'" H 0 1 N N N -7.923 60.870 86.671 -3.605 0.831 -1.367 "H2'" D73 74 D73 "HO2'" "HO2'" H 0 0 N N N -8.428 62.886 85.604 -4.003 1.799 1.341 "HO2'" D73 75 D73 H2A H2A H 0 1 N N N -5.877 78.389 90.925 11.401 -5.601 0.796 H2A D73 76 D73 H2B H2B H 0 1 N N N -5.393 72.717 86.794 10.291 0.212 1.048 H2B D73 77 D73 HO2B HO2B H 0 0 N N N -7.268 73.323 85.545 11.120 -0.674 3.105 HO2B D73 78 D73 "H3'" "H3'" H 0 1 N N N -5.763 63.005 86.469 -3.084 3.576 -0.137 "H3'" D73 79 D73 "HO3'" "HO3'" H 0 0 N N N -5.090 62.051 88.493 -2.686 2.608 -2.845 "HO3'" D73 80 D73 H3B H3B H 0 1 N N N -6.860 70.975 87.253 9.163 1.604 2.569 H3B D73 81 D73 HO3B HO3B H 0 0 N N N -8.978 71.413 88.140 9.412 0.043 4.388 HO3B D73 82 D73 "H4'" "H4'" H 0 1 N N N -7.541 62.584 88.858 -1.188 1.450 -1.233 "H4'" D73 83 D73 "HO4'" "HO4'" H 0 0 N N N -8.959 64.193 87.947 -1.586 2.417 1.475 "HO4'" D73 84 D73 H4B H4B H 0 1 N N N -7.564 71.853 89.900 6.628 0.160 2.446 H4B D73 85 D73 "H5'" "H5'" H 0 1 N N N -5.462 64.023 88.834 -0.525 3.830 -1.691 "H5'" D73 86 D73 "H5'A" "H5'A" H 0 0 N N N -6.294 65.092 87.655 -0.613 4.155 0.056 "H5'A" D73 87 D73 H5B H5B H 0 1 N N N -5.128 70.329 88.852 7.025 2.646 2.229 H5B D73 88 D73 H5BA H5BA H 0 0 N N N -5.610 70.445 90.578 7.757 2.346 0.634 H5BA D73 89 D73 HN6A HN6A H 0 0 N N N -1.866 79.302 89.372 11.992 -5.060 -3.694 HN6A D73 90 D73 HN6B HN6B H 0 0 N N N -1.163 77.835 89.225 11.191 -3.641 -4.101 HN6B D73 91 D73 H7M H7M H 0 1 N N N -7.651 62.485 78.664 -8.331 -1.648 -5.884 H7M D73 92 D73 H7MA H7MA H 0 0 N N N -5.857 62.547 78.732 -6.696 -2.351 -5.883 H7MA D73 93 D73 H7MB H7MB H 0 0 N N N -6.683 61.066 78.140 -7.995 -3.118 -4.939 H7MB D73 94 D73 H8A H8A H 0 1 N N N -3.504 73.651 87.105 8.618 -0.294 -1.750 H8A D73 95 D73 H8M H8M H 0 1 N N N -6.347 64.274 81.278 -5.878 0.467 -6.101 H8M D73 96 D73 H8MA H8MA H 0 0 N N N -4.788 63.660 81.926 -4.382 0.010 -5.251 H8MA D73 97 D73 H8MB H8MB H 0 0 N N N -5.141 63.537 80.169 -5.406 -1.245 -5.989 H8MB D73 98 D73 HNAA HNAA H 0 0 N N N -3.179 55.703 83.781 -3.735 -3.824 1.567 HNAA D73 99 D73 HAB HAB H 0 1 N N N -7.091 52.316 80.109 -8.975 -6.229 1.645 HAB D73 100 D73 HAD HAD H 0 1 N N N -8.603 52.383 82.069 -8.095 -5.657 -0.583 HAD D73 101 D73 HAE HAE H 0 1 N N N -5.556 54.203 79.667 -8.708 -4.651 3.516 HAE D73 102 D73 HAH HAH H 0 1 N N N -8.561 54.334 83.582 -6.956 -3.504 -0.941 HAH D73 103 D73 HAI HAI H 0 1 N N N -5.525 56.164 81.170 -7.569 -2.498 3.158 HAI D73 104 D73 HAL HAL H 0 1 N N N -6.391 56.921 85.366 -5.239 -0.205 1.986 HAL D73 105 D73 HALA HALA H 0 0 N N N -7.021 55.259 85.107 -6.318 -1.206 2.986 HALA D73 106 D73 HAM HAM H 0 1 N N N -6.139 57.014 82.926 -5.833 -1.630 0.004 HAM D73 107 D73 HAN HAN H 0 1 N N N -5.326 53.995 86.032 -2.889 -2.900 3.405 HAN D73 108 D73 HANA HANA H 0 0 N N N -4.129 53.544 84.771 -3.087 -1.131 3.379 HANA D73 109 D73 HANB HANB H 0 0 N N N -3.670 54.688 86.078 -4.166 -2.133 4.379 HANB D73 110 # 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 D73 P O1P SING N N 1 D73 P O2P DOUB N N 2 D73 P O3P SING N N 3 D73 P "O5'" SING N N 4 D73 N1 C2 SING N N 5 D73 N1 C10 DOUB N N 6 D73 C2 O2 DOUB N N 7 D73 C2 N3 SING N N 8 D73 N3 C4 SING N N 9 D73 C4 O4 DOUB N N 10 D73 C4 C4X SING N N 11 D73 N5 C4X SING N N 12 D73 N5 C5X SING N N 13 D73 C6 C7 DOUB Y N 14 D73 C6 C5X SING Y N 15 D73 C7 C8 SING Y N 16 D73 C7 C7M SING N N 17 D73 C8 C9 DOUB Y N 18 D73 C8 C8M SING N N 19 D73 C9 C9A SING Y N 20 D73 PA O1A SING N N 21 D73 PA O2A DOUB N N 22 D73 PA O3P SING N N 23 D73 PA O5B SING N N 24 D73 "C1'" N10 SING N N 25 D73 "C1'" "C2'" SING N N 26 D73 C10 N10 SING N N 27 D73 C10 C4X SING N N 28 D73 N10 C9A SING N N 29 D73 N1A C2A DOUB Y N 30 D73 N1A C6A SING Y N 31 D73 C1B C2B SING N N 32 D73 C1B O4B SING N N 33 D73 C1B N9A SING N N 34 D73 "C2'" "O2'" SING N N 35 D73 "C2'" "C3'" SING N N 36 D73 C2A N3A SING Y N 37 D73 C2B O2B SING N N 38 D73 C2B C3B SING N N 39 D73 "C3'" "O3'" SING N N 40 D73 "C3'" "C4'" SING N N 41 D73 N3A C4A DOUB Y N 42 D73 C3B O3B SING N N 43 D73 C3B C4B SING N N 44 D73 "C4'" "O4'" SING N N 45 D73 "C4'" "C5'" SING N N 46 D73 C4A C5A SING Y N 47 D73 C4A N9A SING Y N 48 D73 C4B O4B SING N N 49 D73 C4B C5B SING N N 50 D73 C4X CAM SING N N 51 D73 "C5'" "O5'" SING N N 52 D73 C5A C6A DOUB Y N 53 D73 C5A N7A SING Y N 54 D73 C5B O5B SING N N 55 D73 C5X C9A DOUB Y N 56 D73 C6A N6A SING N N 57 D73 N7A C8A DOUB Y N 58 D73 C8A N9A SING Y N 59 D73 NAA CAO DOUB N N 60 D73 CAB CAD DOUB Y N 61 D73 CAB CAE SING Y N 62 D73 CAD CAH SING Y N 63 D73 CAE CAI DOUB Y N 64 D73 CAH CAP DOUB Y N 65 D73 CAI CAP SING Y N 66 D73 CAL CAM SING N N 67 D73 CAL CAO SING N N 68 D73 CAM CAP SING N N 69 D73 CAN CAO SING N N 70 D73 N3 HN3 SING N N 71 D73 N5 HN5 SING N N 72 D73 C6 H6 SING N N 73 D73 C9 H9 SING N N 74 D73 "C1'" "H1'" SING N N 75 D73 "C1'" "H1'A" SING N N 76 D73 O1A HO1A SING N N 77 D73 C1B H1B SING N N 78 D73 O1P HO1P SING N N 79 D73 "C2'" "H2'" SING N N 80 D73 "O2'" "HO2'" SING N N 81 D73 C2A H2A SING N N 82 D73 C2B H2B SING N N 83 D73 O2B HO2B SING N N 84 D73 "C3'" "H3'" SING N N 85 D73 "O3'" "HO3'" SING N N 86 D73 C3B H3B SING N N 87 D73 O3B HO3B SING N N 88 D73 "C4'" "H4'" SING N N 89 D73 "O4'" "HO4'" SING N N 90 D73 C4B H4B SING N N 91 D73 "C5'" "H5'" SING N N 92 D73 "C5'" "H5'A" SING N N 93 D73 C5B H5B SING N N 94 D73 C5B H5BA SING N N 95 D73 N6A HN6A SING N N 96 D73 N6A HN6B SING N N 97 D73 C7M H7M SING N N 98 D73 C7M H7MA SING N N 99 D73 C7M H7MB SING N N 100 D73 C8A H8A SING N N 101 D73 C8M H8M SING N N 102 D73 C8M H8MA SING N N 103 D73 C8M H8MB SING N N 104 D73 NAA HNAA SING N N 105 D73 CAB HAB SING N N 106 D73 CAD HAD SING N N 107 D73 CAE HAE SING N N 108 D73 CAH HAH SING N N 109 D73 CAI HAI SING N N 110 D73 CAL HAL SING N N 111 D73 CAL HALA SING N N 112 D73 CAM HAM SING N N 113 D73 CAN HAN SING N N 114 D73 CAN HANA SING N N 115 D73 CAN HANB SING N N 116 # 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 D73 SMILES ACDLabs 12.01 "O=C2NC(=O)N=C3N(c1cc(c(cc1NC23C(c4ccccc4)CC(=[N@H])C)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O" D73 InChI InChI 1.03 ;InChI=1S/C37H46N10O15P2/c1-17-9-22-23(10-18(17)2)46(34-37(45-22,35(53)44-36(54)43-34)21(11-19(3)38)20-7-5-4-6-8-20)12-24(48)28(50)25(49)13-59-63(55,56)62-64(57,58)60-14-26-29(51)30(52)33(61-26)47-16-42-27-31(39)40-15-41-32(27)47/h4-10,15-16,21,24-26,28-30,33,38,45,48-52H,11-14H2,1-3H3,(H,55,56)(H,57,58)(H2,39,40,41)(H,44,53,54)/b38-19+/t21-,24-,25+,26+,28-,29+,30+,33+,37-/m0/s1 ; D73 InChIKey InChI 1.03 OFNGKAHUSCJIPW-MUDFCMHFSA-N D73 SMILES_CANONICAL CACTVS 3.385 "CC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O" D73 SMILES CACTVS 3.385 "CC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O" D73 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\C)/C[C@@H](c1ccccc1)[C@@]23C(=O)NC(=O)N=C2N(c4cc(c(cc4N3)C)C)C[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" D73 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC(=N)C)c4ccccc4)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O" # 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 D73 "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)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) ; D73 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;[[(2R,3S,4S)-5-[(4aS)-4a-[(1S)-3-azanylidene-1-phenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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 D73 "Create component" 2014-08-05 EBI D73 "Initial release" 2014-09-10 RCSB #