data_D52 # _chem_comp.id D52 _chem_comp.name ;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H50 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 996.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D52 _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 4UVC _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 D52 P P P 0 1 N N N -6.490 65.707 90.590 -3.674 -3.219 -1.178 P D52 1 D52 N1 N1 N 0 1 N N N -8.640 58.140 85.814 5.607 -2.526 -0.097 N1 D52 2 D52 C2 C2 C 0 1 N N N -9.634 57.214 85.967 6.451 -3.030 0.811 C2 D52 3 D52 O2 O2 O 0 1 N N N -10.021 56.876 87.113 6.280 -4.167 1.211 O2 D52 4 D52 N3 N3 N 0 1 N N N -10.242 56.645 84.907 7.481 -2.317 1.294 N3 D52 5 D52 C4 C4 C 0 1 N N N -10.037 57.060 83.649 7.628 -1.015 0.991 C4 D52 6 D52 O4 O4 O 0 1 N N N -10.511 56.385 82.707 8.588 -0.406 1.413 O4 D52 7 D52 N5 N5 N 0 1 N N N -8.382 58.261 82.013 7.267 0.496 -0.903 N5 D52 8 D52 C6 C6 C 0 1 Y N N -7.676 60.095 80.652 6.554 2.347 -2.275 C6 D52 9 D52 C7 C7 C 0 1 Y N N -7.005 61.292 80.485 5.611 2.942 -3.091 C7 D52 10 D52 C8 C8 C 0 1 Y N N -6.350 61.929 81.655 4.423 2.292 -3.373 C8 D52 11 D52 C9 C9 C 0 1 Y N N -6.410 61.306 82.909 4.174 1.040 -2.841 C9 D52 12 D52 PA PA P 0 1 N N N -6.628 67.635 88.481 -6.229 -3.230 0.324 PA D52 13 D52 "C1'" "C1'" C 0 1 N N N -6.419 60.012 85.528 3.782 -1.675 -2.018 "C1'" D52 14 D52 C10 C10 C 0 1 N N N -8.185 58.500 84.578 5.673 -1.287 -0.498 C10 D52 15 D52 N10 N10 N 0 1 N N N -7.148 59.448 84.367 4.871 -0.844 -1.500 N10 D52 16 D52 N1A N1A N 0 1 Y N N -4.012 77.893 89.955 -12.400 5.449 -0.359 N1A D52 17 D52 O1A O1A O 0 1 N N N -5.633 68.102 87.430 -6.945 -3.823 -0.827 O1A D52 18 D52 C1B C1B C 0 1 N N R -6.069 73.335 88.596 -10.054 1.109 1.267 C1B D52 19 D52 O1P O1P O 0 1 N N N -5.323 65.017 91.277 -3.530 -4.683 -1.016 O1P D52 20 D52 "C2'" "C2'" C 0 1 N N S -7.323 60.955 86.333 2.504 -1.393 -1.226 "C2'" D52 21 D52 "O2'" "O2'" O 0 1 N N N -8.149 61.709 85.437 2.721 -1.698 0.153 "O2'" D52 22 D52 C2A C2A C 0 1 Y N N -5.236 77.368 90.224 -11.957 5.153 0.850 C2A D52 23 D52 O2A O2A O 0 1 N N N -7.932 66.944 88.111 -6.012 -4.353 1.457 O2A D52 24 D52 C2B C2B C 0 1 N N R -6.390 72.527 87.370 -11.126 0.310 2.042 C2B D52 25 D52 O2B O2B O 0 1 N N N -7.007 73.355 86.393 -11.547 1.032 3.201 O2B D52 26 D52 O2P O2P O 0 1 N N N -7.555 66.416 91.408 -4.111 -2.887 -2.691 O2P D52 27 D52 "C3'" "C3'" C 0 1 N N S -6.539 61.930 87.204 1.367 -2.262 -1.767 "C3'" D52 28 D52 "O3'" "O3'" O 0 1 N N N -5.693 61.196 88.087 1.150 -1.957 -3.146 "O3'" D52 29 D52 N3A N3A N 0 1 Y N N -5.636 76.156 89.788 -11.376 4.005 1.128 N3A D52 30 D52 C3B C3B C 0 1 N N S -7.296 71.451 87.958 -10.401 -0.993 2.449 C3B D52 31 D52 O3B O3B O 0 1 N N N -8.681 71.832 87.990 -10.354 -1.115 3.872 O3B D52 32 D52 O3P O3P O 0 1 N N N -5.812 66.745 89.552 -4.798 -2.674 -0.163 O3P D52 33 D52 "C4'" "C4'" C 0 1 N N R -7.452 62.816 88.046 0.088 -1.980 -0.975 "C4'" D52 34 D52 "O4'" "O4'" O 0 1 N N N -8.558 63.334 87.280 0.306 -2.284 0.404 "O4'" D52 35 D52 C4A C4A C 0 1 Y N N -4.789 75.388 89.041 -11.211 3.083 0.184 C4A D52 36 D52 C4B C4B C 0 1 N N R -6.837 71.318 89.399 -8.978 -0.827 1.872 C4B D52 37 D52 O4B O4B O 0 1 N N N -5.861 72.337 89.587 -9.128 0.112 0.784 O4B D52 38 D52 C4X C4X C 0 1 N N S -8.839 57.894 83.388 6.620 -0.306 0.138 C4X D52 39 D52 "C5'" "C5'" C 0 1 N N N -6.619 63.959 88.632 -1.049 -2.849 -1.516 "C5'" D52 40 D52 "O5'" "O5'" O 0 1 N N N -7.303 64.652 89.687 -2.268 -2.502 -0.856 "O5'" D52 41 D52 C5A C5A C 0 1 Y N N -3.435 75.886 88.703 -11.665 3.350 -1.118 C5A D52 42 D52 C5B C5B C 0 1 N N N -6.211 69.966 89.683 -8.455 -2.167 1.351 C5B D52 43 D52 O5B O5B O 0 1 N N N -7.114 68.928 89.313 -7.098 -2.017 0.929 O5B D52 44 D52 C5X C5X C 0 1 Y N N -7.742 59.460 81.895 6.312 1.092 -1.736 C5X D52 45 D52 C6A C6A C 0 1 Y N N -3.085 77.223 89.219 -12.279 4.590 -1.366 C6A D52 46 D52 N6A N6A N 0 1 N N N -1.868 77.734 88.938 -12.745 4.909 -2.629 N6A D52 47 D52 N7A N7A N 0 1 Y N N -2.812 74.939 87.967 -11.376 2.262 -1.872 N7A D52 48 D52 C7M C7M C 0 1 N N N -6.953 61.934 79.125 5.877 4.305 -3.677 C7M D52 49 D52 C8A C8A C 0 1 Y N N -3.695 73.908 87.845 -10.788 1.367 -1.133 C8A D52 50 D52 C8M C8M C 0 1 N N N -5.630 63.243 81.481 3.398 2.949 -4.261 C8M D52 51 D52 C9A C9A C 0 1 Y N N -7.080 60.089 83.089 5.116 0.434 -2.025 C9A D52 52 D52 N9A N9A N 0 1 Y N N -4.868 74.182 88.475 -10.663 1.826 0.144 N9A D52 53 D52 NAA NAA N 0 1 N N N -6.358 57.793 81.288 7.852 2.823 -0.893 NAA D52 54 D52 CAB CAB C 0 1 Y N N -6.648 50.929 81.508 8.604 2.204 6.108 CAB D52 55 D52 CAC CAC C 0 1 Y N N -9.263 56.241 77.603 12.220 0.487 -1.135 CAC D52 56 D52 CAD CAD C 0 1 Y N N -7.732 51.738 81.136 9.104 1.059 5.518 CAD D52 57 D52 CAE CAE C 0 1 Y N N -5.410 51.504 81.823 8.298 3.305 5.331 CAE D52 58 D52 CAF CAF C 0 1 Y N N -8.081 56.965 77.720 11.897 1.770 -0.733 CAF D52 59 D52 CAG CAG C 0 1 Y N N -9.903 55.805 78.759 11.227 -0.465 -1.273 CAG D52 60 D52 CAH CAH C 0 1 Y N N -7.576 53.127 81.079 9.300 1.015 4.150 CAH D52 61 D52 CAI CAI C 0 1 Y N N -5.254 52.896 81.766 8.499 3.263 3.964 CAI D52 62 D52 CAJ CAJ C 0 1 Y N N -7.555 57.245 78.982 10.581 2.100 -0.467 CAJ D52 63 D52 CAK CAK C 0 1 Y N N -9.377 56.090 80.021 9.911 -0.135 -1.007 CAK D52 64 D52 CAL CAL C 0 1 N N N -6.149 55.077 81.356 9.208 2.069 1.882 CAL D52 65 D52 CAM CAM C 0 1 N N N -7.300 55.774 82.109 7.938 1.556 1.201 CAM D52 66 D52 CAN CAN C 0 1 Y N N -6.334 53.704 81.396 8.994 2.116 3.373 CAN D52 67 D52 CAO CAO C 0 1 Y N N -8.194 56.821 80.157 9.589 1.148 -0.604 CAO D52 68 D52 CAP CAP C 0 1 N N S -7.647 57.113 81.434 8.154 1.508 -0.313 CAP D52 69 D52 HN3 HN3 H 0 1 N N N -10.871 55.884 85.065 8.131 -2.748 1.871 HN3 D52 70 D52 H6 H6 H 0 1 N N N -8.161 59.640 79.801 7.479 2.860 -2.056 H6 D52 71 D52 H9 H9 H 0 1 N N N -5.929 61.774 83.755 3.245 0.535 -3.062 H9 D52 72 D52 "H1'" "H1'" H 0 1 N N N -6.085 59.190 86.178 3.617 -1.443 -3.070 "H1'" D52 73 D52 "H1'A" "H1'A" H 0 0 N N N -5.544 60.572 85.167 4.048 -2.727 -1.916 "H1'A" D52 74 D52 H1B H1B H 0 1 N N N -6.937 73.959 88.857 -9.547 1.808 1.932 H1B D52 75 D52 "H2'" "H2'" H 0 1 N N N -7.959 60.342 86.989 2.238 -0.341 -1.328 "H2'" D52 76 D52 "HO2'" "HO2'" H 0 0 N N N -8.708 62.292 85.936 2.962 -2.619 0.319 "HO2'" D52 77 D52 H2A H2A H 0 1 N N N -5.924 77.951 90.818 -12.076 5.880 1.639 H2A D52 78 D52 HO2A HO2A H 0 0 N N N -7.994 66.869 87.166 -5.548 -4.034 2.243 HO2A D52 79 D52 H2B H2B H 0 1 N N N -5.474 72.064 86.976 -11.977 0.089 1.398 H2B D52 80 D52 HO2B HO2B H 0 0 N N N -7.207 72.839 85.621 -12.220 0.576 3.725 HO2B D52 81 D52 HO2P HO2P H 0 0 N N N -7.349 66.338 92.332 -4.224 -1.943 -2.870 HO2P D52 82 D52 "H3'" "H3'" H 0 1 N N N -5.931 62.573 86.551 1.633 -3.314 -1.665 "H3'" D52 83 D52 "HO3'" "HO3'" H 0 0 N N N -5.203 61.800 88.632 0.908 -1.036 -3.312 "HO3'" D52 84 D52 H3B H3B H 0 1 N N N -7.152 70.500 87.423 -10.896 -1.858 2.009 H3B D52 85 D52 HO3B HO3B H 0 0 N N N -9.195 71.126 88.364 -11.223 -1.162 4.292 HO3B D52 86 D52 "H4'" "H4'" H 0 1 N N N -7.840 62.213 88.881 -0.178 -0.928 -1.077 "H4'" D52 87 D52 "HO4'" "HO4'" H 0 0 N N N -9.102 63.879 87.837 0.547 -3.206 0.570 "HO4'" D52 88 D52 H4B H4B H 0 1 N N N -7.694 71.472 90.071 -8.306 -0.425 2.630 H4B D52 89 D52 H4X H4X H 0 1 N N N -8.174 57.019 83.418 6.037 0.360 0.775 H4X D52 90 D52 "H5'" "H5'" H 0 1 N N N -5.682 63.544 89.032 -1.156 -2.681 -2.588 "H5'" D52 91 D52 "H5'A" "H5'A" H 0 0 N N N -6.390 64.676 87.830 -0.822 -3.899 -1.333 "H5'A" D52 92 D52 H5B H5B H 0 1 N N N -5.282 69.865 89.103 -8.509 -2.911 2.145 H5B D52 93 D52 H5BA H5BA H 0 0 N N N -5.984 69.887 90.756 -9.064 -2.491 0.507 H5BA D52 94 D52 HN6A HN6A H 0 0 N N N -1.784 78.642 89.349 -12.651 4.274 -3.356 HN6A D52 95 D52 HN6B HN6B H 0 0 N N N -1.160 77.133 89.310 -13.167 5.768 -2.787 HN6B D52 96 D52 H7M H7M H 0 1 N N N -7.814 62.608 79.004 6.376 4.195 -4.640 H7M D52 97 D52 H7MA H7MA H 0 0 N N N -6.021 62.510 79.027 4.933 4.832 -3.815 H7MA D52 98 D52 H7MB H7MB H 0 0 N N N -6.986 61.154 78.350 6.515 4.873 -3.000 H7MB D52 99 D52 H8A H8A H 0 1 N N N -3.489 72.990 87.315 -10.450 0.402 -1.481 H8A D52 100 D52 H8M H8M H 0 1 N N N -6.333 64.072 81.651 3.585 2.671 -5.299 H8M D52 101 D52 H8MA H8MA H 0 0 N N N -4.805 63.307 82.205 2.401 2.619 -3.971 H8MA D52 102 D52 H8MB H8MB H 0 0 N N N -5.227 63.308 80.459 3.468 4.032 -4.157 H8MB D52 103 D52 HNAA HNAA H 0 0 N N N -5.690 57.161 80.895 8.465 3.025 -1.669 HNAA D52 104 D52 HNAB HNAB H 0 0 N N N -6.465 58.583 80.685 6.884 2.881 -1.172 HNAB D52 105 D52 HAB HAB H 0 1 N N N -6.769 49.857 81.552 8.448 2.238 7.176 HAB D52 106 D52 HAC HAC H 0 1 N N N -9.677 56.021 76.630 13.248 0.230 -1.347 HAC D52 107 D52 HAD HAD H 0 1 N N N -8.684 51.290 80.894 9.343 0.199 6.126 HAD D52 108 D52 HAE HAE H 0 1 N N N -4.578 50.877 82.109 7.903 4.199 5.791 HAE D52 109 D52 HAF HAF H 0 1 N N N -7.570 57.311 76.834 12.673 2.513 -0.625 HAF D52 110 D52 HAG HAG H 0 1 N N N -10.819 55.238 78.679 11.479 -1.467 -1.588 HAG D52 111 D52 HAH HAH H 0 1 N N N -8.407 53.754 80.792 9.691 0.120 3.689 HAH D52 112 D52 HAI HAI H 0 1 N N N -4.301 53.344 82.007 8.261 4.124 3.356 HAI D52 113 D52 HAJ HAJ H 0 1 N N N -6.633 57.802 79.056 10.329 3.102 -0.152 HAJ D52 114 D52 HAK HAK H 0 1 N N N -9.892 55.741 80.904 9.136 -0.878 -1.114 HAK D52 115 D52 HAL HAL H 0 1 N N N -5.191 55.332 81.834 10.037 1.399 1.655 HAL D52 116 D52 HALA HALA H 0 0 N N N -6.138 55.415 80.309 9.438 3.069 1.515 HALA D52 117 D52 HAM HAM H 0 1 N N N -8.186 55.123 82.100 7.707 0.555 1.567 HAM D52 118 D52 HAMA HAMA H 0 0 N N N -6.993 55.961 83.149 7.108 2.226 1.428 HAMA D52 119 # 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 D52 O3P P SING N N 1 D52 "O5'" P SING N N 2 D52 P O1P DOUB N N 3 D52 P O2P SING N N 4 D52 C10 N1 DOUB N N 5 D52 N1 C2 SING N N 6 D52 N3 C2 SING N N 7 D52 C2 O2 DOUB N N 8 D52 C4 N3 SING N N 9 D52 N3 HN3 SING N N 10 D52 O4 C4 DOUB N N 11 D52 C4X C4 SING N N 12 D52 CAP N5 SING N N 13 D52 C5X N5 SING N N 14 D52 N5 C4X SING N N 15 D52 C7 C6 DOUB Y N 16 D52 C6 C5X SING Y N 17 D52 C6 H6 SING N N 18 D52 C7M C7 SING N N 19 D52 C7 C8 SING Y N 20 D52 C8M C8 SING N N 21 D52 C8 C9 DOUB Y N 22 D52 C9 C9A SING Y N 23 D52 C9 H9 SING N N 24 D52 O1A PA DOUB N N 25 D52 O2A PA SING N N 26 D52 PA O5B SING N N 27 D52 PA O3P SING N N 28 D52 N10 "C1'" SING N N 29 D52 "C1'" "C2'" SING N N 30 D52 "C1'" "H1'" SING N N 31 D52 "C1'" "H1'A" SING N N 32 D52 C4X C10 SING N N 33 D52 N10 C10 SING N N 34 D52 C9A N10 SING N N 35 D52 C6A N1A DOUB Y N 36 D52 N1A C2A SING Y N 37 D52 C2B C1B SING N N 38 D52 N9A C1B SING N N 39 D52 C1B O4B SING N N 40 D52 C1B H1B SING N N 41 D52 "O2'" "C2'" SING N N 42 D52 "C2'" "C3'" SING N N 43 D52 "C2'" "H2'" SING N N 44 D52 "O2'" "HO2'" SING N N 45 D52 N3A C2A DOUB Y N 46 D52 C2A H2A SING N N 47 D52 O2A HO2A SING N N 48 D52 O2B C2B SING N N 49 D52 C2B C3B SING N N 50 D52 C2B H2B SING N N 51 D52 O2B HO2B SING N N 52 D52 O2P HO2P SING N N 53 D52 "C3'" "C4'" SING N N 54 D52 "C3'" "O3'" SING N N 55 D52 "C3'" "H3'" SING N N 56 D52 "O3'" "HO3'" SING N N 57 D52 C4A N3A SING Y N 58 D52 C3B O3B SING N N 59 D52 C3B C4B SING N N 60 D52 C3B H3B SING N N 61 D52 O3B HO3B SING N N 62 D52 "O4'" "C4'" SING N N 63 D52 "C4'" "C5'" SING N N 64 D52 "C4'" "H4'" SING N N 65 D52 "O4'" "HO4'" SING N N 66 D52 N9A C4A SING Y N 67 D52 C5A C4A DOUB Y N 68 D52 C4B O4B SING N N 69 D52 C4B C5B SING N N 70 D52 C4B H4B SING N N 71 D52 C4X H4X SING N N 72 D52 "C5'" "O5'" SING N N 73 D52 "C5'" "H5'" SING N N 74 D52 "C5'" "H5'A" SING N N 75 D52 N7A C5A SING Y N 76 D52 C5A C6A SING Y N 77 D52 O5B C5B SING N N 78 D52 C5B H5B SING N N 79 D52 C5B H5BA SING N N 80 D52 C5X C9A DOUB Y N 81 D52 N6A C6A SING N N 82 D52 N6A HN6A SING N N 83 D52 N6A HN6B SING N N 84 D52 C8A N7A DOUB Y N 85 D52 C7M H7M SING N N 86 D52 C7M H7MA SING N N 87 D52 C7M H7MB SING N N 88 D52 C8A N9A SING Y N 89 D52 C8A H8A SING N N 90 D52 C8M H8M SING N N 91 D52 C8M H8MA SING N N 92 D52 C8M H8MB SING N N 93 D52 NAA CAP SING N N 94 D52 NAA HNAA SING N N 95 D52 NAA HNAB SING N N 96 D52 CAD CAB DOUB Y N 97 D52 CAB CAE SING Y N 98 D52 CAB HAB SING N N 99 D52 CAC CAF DOUB Y N 100 D52 CAC CAG SING Y N 101 D52 CAC HAC SING N N 102 D52 CAH CAD SING Y N 103 D52 CAD HAD SING N N 104 D52 CAI CAE DOUB Y N 105 D52 CAE HAE SING N N 106 D52 CAF CAJ SING Y N 107 D52 CAF HAF SING N N 108 D52 CAG CAK DOUB Y N 109 D52 CAG HAG SING N N 110 D52 CAH CAN DOUB Y N 111 D52 CAH HAH SING N N 112 D52 CAN CAI SING Y N 113 D52 CAI HAI SING N N 114 D52 CAJ CAO DOUB Y N 115 D52 CAJ HAJ SING N N 116 D52 CAK CAO SING Y N 117 D52 CAK HAK SING N N 118 D52 CAL CAN SING N N 119 D52 CAL CAM SING N N 120 D52 CAL HAL SING N N 121 D52 CAL HALA SING N N 122 D52 CAP CAM SING N N 123 D52 CAM HAM SING N N 124 D52 CAM HAMA SING N N 125 D52 CAO CAP SING N N 126 # 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 D52 SMILES ACDLabs 12.01 "O=C4NC(=O)N=C5N(c1cc(c(cc1N(C(c2ccccc2)(N)CCc3ccccc3)C45)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O" D52 InChI InChI 1.03 ;InChI=1S/C42H50N10O15P2/c1-22-15-26-27(16-23(22)2)52(42(44,25-11-7-4-8-12-25)14-13-24-9-5-3-6-10-24)32-38(48-41(59)49-39(32)58)50(26)17-28(53)33(55)29(54)18-64-68(60,61)67-69(62,63)65-19-30-34(56)35(57)40(66-30)51-21-47-31-36(43)45-20-46-37(31)51/h3-12,15-16,20-21,28-30,32-35,40,53-57H,13-14,17-19,44H2,1-2H3,(H,60,61)(H,62,63)(H2,43,45,46)(H,49,58,59)/t28-,29+,30+,32-,33-,34+,35+,40+,42-/m0/s1 ; D52 InChIKey InChI 1.03 AZOWZKANNHCUOJ-VIIZLGSKSA-N D52 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)C6=NC(=O)NC(=O)[C@H]6N(c2cc1C)[C@@](N)(CCc7ccccc7)c8ccccc8" D52 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)C6=NC(=O)NC(=O)[CH]6N(c2cc1C)[C](N)(CCc7ccccc7)c8ccccc8" D52 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)[C@@](CCc7ccccc7)(c8ccccc8)N" D52 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)C(CCc7ccccc7)(c8ccccc8)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 D52 "SYSTEMATIC NAME" ACDLabs 12.01 ;(2R,3S,4S)-5-[(4aS)-5-[(1S)-1-amino-1,3-diphenylpropyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) ; D52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] 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 D52 "Create component" 2014-08-05 EBI D52 "Initial release" 2014-09-10 RCSB #