data_D69 # _chem_comp.id D69 _chem_comp.name ;[[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-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 ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H52 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 1010.879 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D69 _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 4UV8 _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 D69 P P P 0 1 N N N -6.388 65.677 90.915 3.462 -2.585 2.083 P D69 1 D69 N1 N1 N 0 1 N N N -8.136 57.965 86.153 -4.470 1.396 0.729 N1 D69 2 D69 C2 C2 C 0 1 N N N -9.119 57.044 86.331 -4.533 2.722 0.493 C2 D69 3 D69 O2 O2 O 0 1 N N N -9.513 56.741 87.480 -4.332 3.496 1.408 O2 D69 4 D69 N3 N3 N 0 1 N N N -9.665 56.434 85.267 -4.812 3.210 -0.728 N3 D69 5 D69 C4 C4 C 0 1 N N N -9.255 56.725 84.023 -5.316 2.417 -1.698 C4 D69 6 D69 O4 O4 O 0 1 N N N -9.804 56.144 83.063 -5.494 2.848 -2.817 O4 D69 7 D69 N5 N5 N 0 1 N N N -7.869 57.924 82.482 -5.582 0.127 -2.553 N5 D69 8 D69 C6 C6 C 0 1 Y N N -7.295 59.671 80.994 -5.670 -2.134 -3.373 C6 D69 9 D69 C7 C7 C 0 1 Y N N -6.731 60.921 80.755 -5.570 -3.497 -3.162 C7 D69 10 D69 C8 C8 C 0 1 Y N N -6.123 61.682 81.888 -5.331 -3.980 -1.880 C8 D69 11 D69 C9 C9 C 0 1 Y N N -6.126 61.134 83.171 -5.139 -3.105 -0.830 C9 D69 12 D69 PA PA P 0 1 N N N -6.542 67.667 88.863 6.242 -3.022 1.154 PA D69 13 D69 "C1'" "C1'" C 0 1 N N N -6.128 59.998 85.852 -4.035 -1.446 0.995 "C1'" D69 14 D69 C10 C10 C 0 1 N N S -7.700 58.281 84.903 -4.591 0.459 -0.381 C10 D69 15 D69 N10 N10 N 0 1 N N N -6.713 59.278 84.705 -5.004 -0.875 0.050 N10 D69 16 D69 N1A N1A N 0 1 Y N N -4.099 77.981 90.505 12.141 5.601 -1.015 N1A D69 17 D69 O1A O1A O 0 1 N N N -5.603 68.105 87.760 6.747 -3.011 2.545 O1A D69 18 D69 C1B C1B C 0 1 N N R -6.034 73.416 88.964 10.147 0.805 -0.956 C1B D69 19 D69 O1P O1P O 0 1 N N N -5.239 65.019 91.640 3.358 -3.986 2.548 O1P D69 20 D69 "C2'" "C2'" C 0 1 N N S -7.101 60.941 86.573 -2.638 -1.423 0.370 "C2'" D69 21 D69 "O2'" "O2'" O 0 1 N N N -7.859 61.699 85.627 -2.607 -2.299 -0.758 "O2'" D69 22 D69 C2A C2A C 0 1 Y N N -5.281 77.393 90.784 11.921 4.786 -2.030 C2A D69 23 D69 O2A O2A O 0 1 N N N -7.894 67.072 88.531 6.236 -4.533 0.597 O2A D69 24 D69 C2B C2B C 0 1 N N R -6.369 72.630 87.711 11.343 -0.156 -1.132 C2B D69 25 D69 O2B O2B O 0 1 N N N -7.162 73.392 86.797 11.959 0.039 -2.407 O2B D69 26 D69 O2P O2P O 0 1 N N N -7.458 66.395 91.701 3.623 -1.609 3.353 O2P D69 27 D69 "C3'" "C3'" C 0 1 N N S -6.343 61.911 87.473 -1.609 -1.884 1.403 "C3'" D69 28 D69 "O3'" "O3'" O 0 1 N N N -5.396 61.181 88.257 -1.641 -1.008 2.532 "O3'" D69 29 D69 N3A N3A N 0 1 Y N N -5.633 76.192 90.290 11.405 3.585 -1.873 N3A D69 30 D69 C3B C3B C 0 1 N N S -7.131 71.448 88.289 10.710 -1.563 -1.045 C3B D69 31 D69 O3B O3B O 0 1 N N N -8.528 71.728 88.358 10.915 -2.280 -2.264 O3B D69 32 D69 O3P O3P O 0 1 N N N -5.719 66.690 89.850 4.745 -2.432 1.122 O3P D69 33 D69 "C4'" "C4'" C 0 1 N N R -7.226 62.713 88.425 -0.213 -1.861 0.778 "C4'" D69 34 D69 "O4'" "O4'" O 0 1 N N N -8.413 63.178 87.767 -0.181 -2.737 -0.350 "O4'" D69 35 D69 C4A C4A C 0 1 Y N N -4.796 75.496 89.475 11.082 3.139 -0.664 C4A D69 36 D69 C4B C4B C 0 1 N N R -6.637 71.306 89.717 9.207 -1.285 -0.827 C4B D69 37 D69 O4B O4B O 0 1 N N N -5.775 72.415 89.951 9.156 0.034 -0.242 O4B D69 38 D69 C4X C4X C 0 1 N N S -7.871 57.249 83.826 -5.650 0.989 -1.365 C4X D69 39 D69 "C5'" "C5'" C 0 1 N N N -6.430 63.903 88.951 0.816 -2.322 1.812 "C5'" D69 40 D69 "O5'" "O5'" O 0 1 N N N -7.124 64.558 90.016 2.131 -2.190 1.267 "O5'" D69 41 D69 C5A C5A C 0 1 Y N N -3.491 76.073 89.121 11.297 3.969 0.449 C5A D69 42 D69 C5B C5B C 0 1 N N N -5.880 70.007 89.933 8.608 -2.316 0.132 C5B D69 43 D69 O5B O5B O 0 1 N N N -6.808 68.923 89.838 7.197 -2.114 0.229 O5B D69 44 D69 C5X C5X C 0 1 Y N N -7.297 59.129 82.274 -5.474 -1.253 -2.321 C5X D69 45 D69 C6A C6A C 0 1 Y N N -3.173 77.402 89.703 11.849 5.243 0.231 C6A D69 46 D69 N6A N6A N 0 1 N N N -1.999 78.018 89.438 12.084 6.104 1.289 N6A D69 47 D69 N7A N7A N 0 1 Y N N -2.879 75.181 88.312 10.886 3.283 1.543 N7A D69 48 D69 C7M C7M C 0 1 N N N -6.746 61.478 79.354 -5.782 -4.454 -4.306 C7M D69 49 D69 C8A C8A C 0 1 Y N N -3.723 74.126 88.159 10.443 2.115 1.181 C8A D69 50 D69 C8M C8M C 0 1 N N N -5.504 63.040 81.667 -5.222 -5.465 -1.647 C8M D69 51 D69 C9A C9A C 0 1 Y N N -6.689 59.877 83.414 -5.208 -1.732 -1.041 C9A D69 52 D69 N9A N9A N 0 1 Y N N -4.865 74.321 88.849 10.543 1.978 -0.171 N9A D69 53 D69 NAA NAA N 0 1 N N N -4.005 55.555 84.180 -9.330 0.889 0.654 NAA D69 54 D69 CAB CAB C 0 1 Y N N -7.041 52.743 81.151 -9.961 2.136 -3.618 CAB D69 55 D69 CAC CAC C 0 1 Y N N -0.428 52.837 86.560 -12.745 1.585 3.676 CAC D69 56 D69 CAD CAD C 0 1 Y N N -7.943 52.810 82.212 -9.102 3.068 -3.065 CAD D69 57 D69 CAE CAE C 0 1 Y N N -6.103 53.759 80.970 -9.880 0.810 -3.237 CAE D69 58 D69 CAF CAF C 0 1 Y N N -0.764 53.972 85.820 -11.672 0.856 4.154 CAF D69 59 D69 CAG CAG C 0 1 Y N N -1.445 52.008 87.033 -12.536 2.611 2.772 CAG D69 60 D69 CAH CAH C 0 1 Y N N -7.897 53.893 83.087 -8.157 2.671 -2.137 CAH D69 61 D69 CAI CAI C 0 1 Y N N -6.065 54.847 81.843 -8.939 0.414 -2.305 CAI D69 62 D69 CAJ CAJ C 0 1 Y N N -2.105 54.276 85.556 -10.391 1.154 3.730 CAJ D69 63 D69 CAK CAK C 0 1 Y N N -2.785 52.314 86.769 -11.254 2.912 2.353 CAK D69 64 D69 CAL CAL C 0 1 N N N -6.303 55.533 85.131 -7.115 1.837 0.473 CAL D69 65 D69 CAM CAM C 0 1 N N S -6.919 56.018 83.796 -7.047 0.913 -0.744 CAM D69 66 D69 CAN CAN C 0 1 N N N -4.505 53.693 85.798 -8.785 2.504 2.365 CAN D69 67 D69 CAO CAO C 0 1 N N N -4.882 54.960 84.995 -8.462 1.696 1.135 CAO D69 68 D69 CAP CAP C 0 1 Y N N -6.964 54.923 82.911 -8.072 1.344 -1.761 CAP D69 69 D69 CAQ CAQ C 0 1 Y N N -3.132 53.451 86.029 -10.182 2.180 2.827 CAQ D69 70 D69 HN1 HN1 H 0 1 N N N -7.729 58.415 86.948 -4.340 1.068 1.633 HN1 D69 71 D69 HN3 HN3 H 0 1 N N N -10.386 55.755 85.403 -4.648 4.147 -0.915 HN3 D69 72 D69 HN5 HN5 H 0 1 N N N -8.829 58.024 82.221 -5.600 0.491 -3.452 HN5 D69 73 D69 H6 H6 H 0 1 N N N -7.735 59.117 80.178 -5.902 -1.755 -4.358 H6 D69 74 D69 H9 H9 H 0 1 N N N -5.688 61.688 83.988 -4.934 -3.487 0.160 H9 D69 75 D69 "H1'" "H1'" H 0 1 N N N -5.769 59.254 86.578 -4.032 -0.858 1.913 "H1'" D69 76 D69 "H1'A" "H1'A" H 0 0 N N N -5.279 60.594 85.487 -4.313 -2.475 1.223 "H1'A" D69 77 D69 H10 H10 H 0 1 N N N -8.563 58.899 84.615 -3.630 0.385 -0.890 H10 D69 78 D69 H1B H1B H 0 1 N N N -6.916 74.005 89.255 9.761 1.113 -1.928 H1B D69 79 D69 "H2'" "H2'" H 0 1 N N N -7.776 60.337 87.197 -2.401 -0.408 0.049 "H2'" D69 80 D69 "HO2'" "HO2'" H 0 0 N N N -8.455 62.277 86.089 -2.809 -3.221 -0.546 "HO2'" D69 81 D69 H2A H2A H 0 1 N N N -5.974 77.909 91.432 12.173 5.117 -3.027 H2A D69 82 D69 HO2A HO2A H 0 0 N N N -8.004 67.041 87.588 5.916 -4.616 -0.311 HO2A D69 83 D69 H2B H2B H 0 1 N N N -5.443 72.278 87.233 12.069 -0.014 -0.331 H2B D69 84 D69 HO2B HO2B H 0 0 N N N -7.351 72.868 86.028 12.716 -0.540 -2.570 HO2B D69 85 D69 HO2P HO2P H 0 0 N N N -7.261 66.340 92.629 3.697 -0.673 3.122 HO2P D69 86 D69 "H3'" "H3'" H 0 1 N N N -5.806 62.623 86.828 -1.847 -2.898 1.724 "H3'" D69 87 D69 "HO3'" "HO3'" H 0 0 N N N -4.921 61.781 88.820 -1.439 -0.086 2.319 "HO3'" D69 88 D69 H3B H3B H 0 1 N N N -6.922 70.534 87.714 11.125 -2.117 -0.203 H3B D69 89 D69 HO3B HO3B H 0 0 N N N -8.984 70.978 88.721 11.846 -2.429 -2.481 HO3B D69 90 D69 "H4'" "H4'" H 0 1 N N N -7.499 62.070 89.275 0.024 -0.846 0.457 "H4'" D69 91 D69 "HO4'" "HO4'" H 0 0 N N N -8.943 63.673 88.381 -0.383 -3.659 -0.138 "HO4'" D69 92 D69 H4B H4B H 0 1 N N N -7.498 71.338 90.401 8.676 -1.300 -1.779 H4B D69 93 D69 "H5'" "H5'" H 0 1 N N N -5.457 63.548 89.321 0.731 -1.709 2.709 "H5'" D69 94 D69 "H5'A" "H5'A" H 0 0 N N N -6.272 64.619 88.131 0.632 -3.366 2.067 "H5'A" D69 95 D69 H5B H5B H 0 1 N N N -5.102 69.898 89.163 8.806 -3.320 -0.244 H5B D69 96 D69 H5BA H5BA H 0 0 N N N -5.413 70.010 90.929 9.061 -2.202 1.117 H5BA D69 97 D69 HN6A HN6A H 0 0 N N N -1.969 78.898 89.912 11.866 5.831 2.194 HN6A D69 98 D69 HN6B HN6B H 0 0 N N N -1.243 77.444 89.753 12.466 6.980 1.125 HN6B D69 99 D69 H7M H7M H 0 1 N N N -7.665 62.063 79.201 -4.831 -4.645 -4.802 H7M D69 100 D69 H7MA H7MA H 0 0 N N N -5.870 62.127 79.208 -6.188 -5.391 -3.925 H7MA D69 101 D69 H7MB H7MB H 0 0 N N N -6.714 60.650 78.630 -6.483 -4.019 -5.019 H7MB D69 102 D69 H8A H8A H 0 1 N N N -3.508 73.250 87.565 10.055 1.363 1.853 H8A D69 103 D69 H8M H8M H 0 1 N N N -6.269 63.819 81.803 -4.184 -5.776 -1.761 H8M D69 104 D69 H8MA H8MA H 0 0 N N N -4.691 63.194 82.392 -5.563 -5.701 -0.639 H8MA D69 105 D69 H8MB H8MB H 0 0 N N N -5.100 63.097 80.645 -5.841 -5.993 -2.373 H8MB D69 106 D69 HNAA HNAA H 0 0 N N N -3.123 55.084 84.171 -10.196 0.798 1.081 HNAA D69 107 D69 HAB HAB H 0 1 N N N -7.069 51.905 80.470 -10.698 2.446 -4.344 HAB D69 108 D69 HAC HAC H 0 1 N N N 0.607 52.604 86.764 -13.747 1.351 4.005 HAC D69 109 D69 HAD HAD H 0 1 N N N -8.673 52.027 82.355 -9.167 4.105 -3.360 HAD D69 110 D69 HAE HAE H 0 1 N N N -5.402 53.703 80.150 -10.551 0.082 -3.669 HAE D69 111 D69 HAF HAF H 0 1 N N N 0.016 54.620 85.449 -11.835 0.055 4.859 HAF D69 112 D69 HAG HAG H 0 1 N N N -1.197 51.126 87.605 -13.375 3.177 2.395 HAG D69 113 D69 HAH HAH H 0 1 N N N -8.591 53.939 83.913 -7.486 3.399 -1.705 HAH D69 114 D69 HAI HAI H 0 1 N N N -5.339 55.633 81.693 -8.876 -0.622 -2.008 HAI D69 115 D69 HAJ HAJ H 0 1 N N N -2.350 55.157 84.981 -9.552 0.585 4.104 HAJ D69 116 D69 HAK HAK H 0 1 N N N -3.563 51.664 87.141 -11.091 3.714 1.648 HAK D69 117 D69 HAL HAL H 0 1 N N N -6.267 56.386 85.825 -6.332 1.565 1.180 HAL D69 118 D69 HALA HALA H 0 0 N N N -6.953 54.749 85.547 -6.974 2.870 0.154 HALA D69 119 D69 HAM HAM H 0 1 N N N -6.029 56.524 83.392 -7.251 -0.112 -0.435 HAM D69 120 D69 HAN HAN H 0 1 N N N -4.996 53.767 86.779 -8.075 2.262 3.156 HAN D69 121 D69 HANA HANA H 0 0 N N N -4.905 52.826 85.252 -8.717 3.567 2.130 HANA D69 122 # 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 D69 O3P P SING N N 1 D69 "O5'" P SING N N 2 D69 P O1P DOUB N N 3 D69 P O2P SING N N 4 D69 C10 N1 SING N N 5 D69 N1 C2 SING N N 6 D69 N1 HN1 SING N N 7 D69 N3 C2 SING N N 8 D69 C2 O2 DOUB N N 9 D69 C4 N3 SING N N 10 D69 N3 HN3 SING N N 11 D69 O4 C4 DOUB N N 12 D69 C4X C4 SING N N 13 D69 C5X N5 SING N N 14 D69 N5 C4X SING N N 15 D69 N5 HN5 SING N N 16 D69 C7 C6 DOUB Y N 17 D69 C6 C5X SING Y N 18 D69 C6 H6 SING N N 19 D69 C7M C7 SING N N 20 D69 C7 C8 SING Y N 21 D69 C8M C8 SING N N 22 D69 C8 C9 DOUB Y N 23 D69 C9 C9A SING Y N 24 D69 C9 H9 SING N N 25 D69 O1A PA DOUB N N 26 D69 O2A PA SING N N 27 D69 PA O5B SING N N 28 D69 PA O3P SING N N 29 D69 N10 "C1'" SING N N 30 D69 "C1'" "C2'" SING N N 31 D69 "C1'" "H1'" SING N N 32 D69 "C1'" "H1'A" SING N N 33 D69 C4X C10 SING N N 34 D69 N10 C10 SING N N 35 D69 C10 H10 SING N N 36 D69 C9A N10 SING N N 37 D69 C6A N1A DOUB Y N 38 D69 N1A C2A SING Y N 39 D69 C2B C1B SING N N 40 D69 N9A C1B SING N N 41 D69 C1B O4B SING N N 42 D69 C1B H1B SING N N 43 D69 "O2'" "C2'" SING N N 44 D69 "C2'" "C3'" SING N N 45 D69 "C2'" "H2'" SING N N 46 D69 "O2'" "HO2'" SING N N 47 D69 N3A C2A DOUB Y N 48 D69 C2A H2A SING N N 49 D69 O2A HO2A SING N N 50 D69 O2B C2B SING N N 51 D69 C2B C3B SING N N 52 D69 C2B H2B SING N N 53 D69 O2B HO2B SING N N 54 D69 O2P HO2P SING N N 55 D69 "C3'" "O3'" SING N N 56 D69 "C3'" "C4'" SING N N 57 D69 "C3'" "H3'" SING N N 58 D69 "O3'" "HO3'" SING N N 59 D69 C4A N3A SING Y N 60 D69 C3B O3B SING N N 61 D69 C3B C4B SING N N 62 D69 C3B H3B SING N N 63 D69 O3B HO3B SING N N 64 D69 "O4'" "C4'" SING N N 65 D69 "C4'" "C5'" SING N N 66 D69 "C4'" "H4'" SING N N 67 D69 "O4'" "HO4'" SING N N 68 D69 N9A C4A SING Y N 69 D69 C5A C4A DOUB Y N 70 D69 C4B C5B SING N N 71 D69 C4B O4B SING N N 72 D69 C4B H4B SING N N 73 D69 CAM C4X SING N N 74 D69 "C5'" "O5'" SING N N 75 D69 "C5'" "H5'" SING N N 76 D69 "C5'" "H5'A" SING N N 77 D69 N7A C5A SING Y N 78 D69 C5A C6A SING Y N 79 D69 O5B C5B SING N N 80 D69 C5B H5B SING N N 81 D69 C5B H5BA SING N N 82 D69 C5X C9A DOUB Y N 83 D69 N6A C6A SING N N 84 D69 N6A HN6A SING N N 85 D69 N6A HN6B SING N N 86 D69 C8A N7A DOUB Y N 87 D69 C7M H7M SING N N 88 D69 C7M H7MA SING N N 89 D69 C7M H7MB SING N N 90 D69 C8A N9A SING Y N 91 D69 C8A H8A SING N N 92 D69 C8M H8M SING N N 93 D69 C8M H8MA SING N N 94 D69 C8M H8MB SING N N 95 D69 NAA CAO DOUB N N 96 D69 NAA HNAA SING N N 97 D69 CAE CAB DOUB Y N 98 D69 CAB CAD SING Y N 99 D69 CAB HAB SING N N 100 D69 CAF CAC DOUB Y N 101 D69 CAC CAG SING Y N 102 D69 CAC HAC SING N N 103 D69 CAD CAH DOUB Y N 104 D69 CAD HAD SING N N 105 D69 CAE CAI SING Y N 106 D69 CAE HAE SING N N 107 D69 CAJ CAF SING Y N 108 D69 CAF HAF SING N N 109 D69 CAK CAG DOUB Y N 110 D69 CAG HAG SING N N 111 D69 CAP CAH SING Y N 112 D69 CAH HAH SING N N 113 D69 CAI CAP DOUB Y N 114 D69 CAI HAI SING N N 115 D69 CAJ CAQ DOUB Y N 116 D69 CAJ HAJ SING N N 117 D69 CAQ CAK SING Y N 118 D69 CAK HAK SING N N 119 D69 CAM CAL SING N N 120 D69 CAO CAL SING N N 121 D69 CAL HAL SING N N 122 D69 CAL HALA SING N N 123 D69 CAP CAM SING N N 124 D69 CAM HAM SING N N 125 D69 CAO CAN SING N N 126 D69 CAN CAQ SING N N 127 D69 CAN HAN SING N N 128 D69 CAN HANA SING N N 129 # 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 D69 SMILES ACDLabs 12.01 "O=C2NC(=O)NC5N(c1cc(c(cc1NC25C(c3ccccc3)CC(=[N@H])Cc4ccccc4)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O" D69 InChI InChI 1.03 ;InChI=1S/C43H52N10O15P2/c1-22-13-28-29(14-23(22)2)52(40-43(51-28,41(59)50-42(60)49-40)27(25-11-7-4-8-12-25)16-26(44)15-24-9-5-3-6-10-24)17-30(54)34(56)31(55)18-65-69(61,62)68-70(63,64)66-19-32-35(57)36(58)39(67-32)53-21-48-33-37(45)46-20-47-38(33)53/h3-14,20-21,27,30-32,34-36,39-40,44,51,54-58H,15-19H2,1-2H3,(H,61,62)(H,63,64)(H2,45,46,47)(H2,49,50,59,60)/b44-26+/t27-,30-,31+,32+,34-,35+,36+,39+,40-,43-/m0/s1 ; D69 InChIKey InChI 1.03 JMWCGSVEJNOEAG-BEOGYRSYSA-N D69 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N[C@@]3([C@@H](CC(=N)Cc4ccccc4)c5ccccc5)[C@@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)c2cc1C" D69 SMILES CACTVS 3.385 "Cc1cc2N[C]3([CH](CC(=N)Cc4ccccc4)c5ccccc5)[CH](NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)c2cc1C" D69 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\Cc1ccccc1)/C[C@@H](c2ccccc2)[C@]34[C@@H](NC(=O)NC3=O)N(c5cc(c(cc5N4)C)C)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O" D69 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N(C3C(N2)(C(=O)NC(=O)N3)C(CC(=N)Cc4ccccc4)c5ccccc5)CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)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 D69 "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,10aS)-4a-[(1S,3Z)-3-imino-1,4-diphenylbutyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) ; D69 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;[[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-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 D69 "Create component" 2014-08-05 EBI D69 "Initial release" 2014-09-10 RCSB #