data_D70 # _chem_comp.id D70 _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,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 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 948.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D70 _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 4UV9 _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 D70 PA PA P 0 1 N N N -6.644 67.457 88.317 5.506 3.080 -0.854 PA D70 1 D70 O1A O1A O 0 1 N N N -5.722 67.869 87.184 6.216 3.162 -2.296 O1A D70 2 D70 O2A O2A O 0 1 N N N -7.972 66.801 88.017 5.532 4.415 -0.214 O2A D70 3 D70 O5B O5B O 0 1 N N N -6.971 68.740 89.235 6.294 2.026 0.073 O5B D70 4 D70 C5B C5B C 0 1 N N N -6.030 69.805 89.372 7.642 2.224 0.504 C5B D70 5 D70 C4B C4B C 0 1 N N R -6.722 71.132 89.102 8.082 1.038 1.365 C4B D70 6 D70 O4B O4B O 0 1 N N N -5.825 72.215 89.342 8.146 -0.152 0.562 O4B D70 7 D70 C3B C3B C 0 1 N N S -7.176 71.269 87.658 9.496 1.291 1.923 C3B D70 8 D70 O3B O3B O 0 1 N N N -8.574 71.563 87.675 9.476 1.294 3.352 O3B D70 9 D70 C2B C2B C 0 1 N N R -6.385 72.440 87.104 10.331 0.100 1.395 C2B D70 10 D70 O2B O2B O 0 1 N N N -7.151 73.214 86.181 11.223 -0.384 2.401 O2B D70 11 D70 C1B C1B C 0 1 N N R -6.069 73.219 88.361 9.236 -0.949 1.075 C1B D70 12 D70 N9A N9A N 0 1 Y N N -4.883 74.092 88.276 9.707 -1.894 0.060 N9A D70 13 D70 C8A C8A C 0 1 Y N N -3.712 73.850 87.649 9.563 -1.766 -1.289 C8A D70 14 D70 N7A N7A N 0 1 Y N N -2.851 74.890 87.810 10.099 -2.788 -1.892 N7A D70 15 D70 C5A C5A C 0 1 Y N N -3.485 75.812 88.564 10.619 -3.633 -0.970 C5A D70 16 D70 C6A C6A C 0 1 Y N N -3.161 77.145 89.120 11.299 -4.861 -1.029 C6A D70 17 D70 N6A N6A N 0 1 N N N -1.954 77.712 88.884 11.570 -5.464 -2.245 N6A D70 18 D70 N1A N1A N 0 1 Y N N -4.114 77.766 89.861 11.677 -5.431 0.111 N1A D70 19 D70 C2A C2A C 0 1 Y N N -5.325 77.213 90.102 11.424 -4.863 1.276 C2A D70 20 D70 N3A N3A N 0 1 Y N N -5.686 76.008 89.628 10.790 -3.714 1.379 N3A D70 21 D70 C4A C4A C 0 1 Y N N -4.823 75.279 88.872 10.378 -3.068 0.293 C4A D70 22 D70 N1 N1 N 0 1 N N N -8.516 57.986 85.574 -5.578 -0.640 -1.994 N1 D70 23 D70 C2 C2 C 0 1 N N N -9.467 57.024 85.718 -5.775 -1.839 -2.576 C2 D70 24 D70 O2 O2 O 0 1 N N N -9.905 56.728 86.856 -5.780 -1.916 -3.789 O2 D70 25 D70 N3 N3 N 0 1 N N N -9.966 56.402 84.634 -5.968 -2.954 -1.849 N3 D70 26 D70 C4 C4 C 0 1 N N N -9.520 56.690 83.399 -6.254 -2.888 -0.531 C4 D70 27 D70 O4 O4 O 0 1 N N N -10.012 56.091 82.413 -6.352 -3.899 0.131 O4 D70 28 D70 C4X C4X C 0 1 N N S -8.128 57.211 83.262 -6.447 -1.537 0.100 C4X D70 29 D70 N5 N5 N 0 1 N N N -8.107 57.874 81.919 -6.136 -1.563 1.536 N5 D70 30 D70 C5X C5X C 0 1 Y N N -7.493 59.054 81.694 -5.902 -0.313 2.144 C5X D70 31 D70 C6 C6 C 0 1 Y N N -7.419 59.551 80.395 -5.864 -0.230 3.527 C6 D70 32 D70 C7 C7 C 0 1 Y N N -6.804 60.771 80.138 -5.638 0.989 4.141 C7 D70 33 D70 C7M C7M C 0 1 N N N -6.739 61.282 78.720 -5.596 1.080 5.644 C7M D70 34 D70 C8 C8 C 0 1 Y N N -6.219 61.546 81.273 -5.448 2.124 3.374 C8 D70 35 D70 C8M C8M C 0 1 N N N -5.549 62.873 81.029 -5.202 3.450 4.045 C8M D70 36 D70 C9 C9 C 0 1 Y N N -6.294 61.046 82.575 -5.483 2.047 1.995 C9 D70 37 D70 C9A C9A C 0 1 Y N N -6.914 59.820 82.834 -5.710 0.827 1.367 C9A D70 38 D70 N10 N10 N 0 1 N N N -7.019 59.268 84.137 -5.737 0.789 -0.034 N10 D70 39 D70 C10 C10 C 0 1 N N S -8.010 58.268 84.332 -5.459 -0.553 -0.543 C10 D70 40 D70 "C1'" "C1'" C 0 1 N N N -6.336 59.919 85.270 -4.807 1.772 -0.606 "C1'" D70 41 D70 "C2'" "C2'" C 0 1 N N S -7.271 60.854 86.037 -3.369 1.362 -0.281 "C2'" D70 42 D70 "O2'" "O2'" O 0 1 N N N -7.999 61.667 85.115 -3.185 1.353 1.136 "O2'" D70 43 D70 "C3'" "C3'" C 0 1 N N S -6.493 61.764 86.980 -2.399 2.362 -0.914 "C3'" D70 44 D70 "O3'" "O3'" O 0 1 N N N -5.617 60.970 87.783 -2.582 2.372 -2.331 "O3'" D70 45 D70 "C4'" "C4'" C 0 1 N N R -7.379 62.577 87.915 -0.961 1.953 -0.588 "C4'" D70 46 D70 "O4'" "O4'" O 0 1 N N N -8.534 63.084 87.232 -0.777 1.943 0.829 "O4'" D70 47 D70 "C5'" "C5'" C 0 1 N N N -6.554 63.731 88.472 0.009 2.953 -1.221 "C5'" D70 48 D70 "O5'" "O5'" O 0 1 N N N -7.250 64.425 89.511 1.352 2.508 -1.017 "O5'" D70 49 D70 P P P 0 1 N N N -6.470 65.522 90.398 2.635 3.319 -1.552 P D70 50 D70 O1P O1P O 0 1 N N N -5.307 64.842 91.084 2.589 4.708 -1.042 O1P D70 51 D70 O2P O2P O 0 1 N N N -7.513 66.258 91.211 2.625 3.338 -3.162 O2P D70 52 D70 O3P O3P O 0 1 N N N -5.799 66.527 89.327 3.979 2.601 -1.033 O3P D70 53 D70 CAH CAH C 0 1 Y N N -8.056 53.744 82.857 -9.536 -1.690 1.662 CAH D70 54 D70 CAD CAD C 0 1 Y N N -8.132 52.604 82.057 -10.409 -2.590 2.245 CAD D70 55 D70 CAB CAB C 0 1 Y N N -7.377 52.536 80.887 -10.583 -3.844 1.689 CAB D70 56 D70 CAE CAE C 0 1 Y N N -6.556 53.604 80.523 -9.884 -4.198 0.550 CAE D70 57 D70 CAI CAI C 0 1 Y N N -6.487 54.747 81.320 -9.011 -3.298 -0.033 CAI D70 58 D70 CAP CAP C 0 1 Y N N -7.238 54.826 82.495 -8.837 -2.045 0.523 CAP D70 59 D70 CAM CAM C 0 1 N N S -7.167 55.984 83.298 -7.886 -1.064 -0.113 CAM D70 60 D70 CAL CAL C 0 1 N N N -6.448 55.608 84.614 -8.176 -0.971 -1.612 CAL D70 61 D70 CAO CAO C 0 1 N N N -5.042 55.031 84.386 -9.556 -0.403 -1.823 CAO D70 62 D70 NAA NAA N 0 1 N N N -4.199 55.630 83.544 -10.278 -0.085 -0.816 NAA D70 63 D70 CAN CAN C 0 1 N N N -4.582 53.784 85.140 -10.086 -0.209 -3.221 CAN D70 64 D70 CAQ CAQ C 0 1 N N N -3.354 54.033 85.747 -11.497 0.377 -3.155 CAQ D70 65 D70 H1A H1A H 0 1 N N N -6.123 67.647 86.352 6.234 2.321 -2.774 H1A D70 66 D70 H5B1 H5B1 H 0 0 N N N -5.623 69.805 90.394 8.294 2.302 -0.366 H5B1 D70 67 D70 H5B2 H5B2 H 0 0 N N N -5.211 69.665 88.651 7.706 3.141 1.089 H5B2 D70 68 D70 H4B H4B H 0 1 N N N -7.600 71.215 89.760 7.378 0.894 2.185 H4B D70 69 D70 H3B H3B H 0 1 N N N -6.955 70.351 87.094 9.891 2.234 1.546 H3B D70 70 D70 H1B H1B H 0 1 N N N -6.947 73.819 88.641 8.933 -1.475 1.981 H1B D70 71 D70 HA HA H 0 1 N N N -8.890 71.655 86.784 10.341 1.449 3.757 HA D70 72 D70 H2B H2B H 0 1 N N N -5.454 72.078 86.643 10.878 0.378 0.494 H2B D70 73 D70 HB HB H 0 1 N N N -6.624 73.935 85.857 11.871 0.269 2.699 HB D70 74 D70 H8A H8A H 0 1 N N N -3.489 72.951 87.094 9.076 -0.940 -1.785 H8A D70 75 D70 H6A1 H6A1 H 0 0 N N N -1.912 78.606 89.330 11.289 -5.039 -3.070 H6A1 D70 76 D70 H6A2 H6A2 H 0 0 N N N -1.232 77.124 89.249 12.040 -6.312 -2.272 H6A2 D70 77 D70 H2A H2A H 0 1 N N N -6.034 77.764 90.702 11.749 -5.360 2.178 H2A D70 78 D70 H1 H1 H 0 1 N N N -8.186 58.487 86.374 -5.512 0.161 -2.537 H1 D70 79 D70 H10 H10 H 0 1 N N N -8.861 58.874 83.986 -4.445 -0.829 -0.254 H10 D70 80 D70 H3 H3 H 0 1 N N N -10.682 55.713 84.749 -5.899 -3.821 -2.279 H3 D70 81 D70 H5 H5 H 0 1 N N N -7.683 57.219 81.294 -6.095 -2.393 2.037 H5 D70 82 D70 HAM HAM H 0 1 N N N -6.310 56.463 82.802 -8.017 -0.083 0.343 HAM D70 83 D70 H6 H6 H 0 1 N N N -7.843 58.983 79.580 -6.013 -1.116 4.126 H6 D70 84 D70 H7M1 H7M1 H 0 0 N N N -7.629 61.892 78.509 -4.575 0.922 5.990 H7M1 D70 85 D70 H7M2 H7M2 H 0 0 N N N -5.835 61.896 78.593 -5.938 2.066 5.958 H7M2 D70 86 D70 H7M3 H7M3 H 0 0 N N N -6.705 60.430 78.025 -6.247 0.317 6.072 H7M3 D70 87 D70 H8M1 H8M1 H 0 0 N N N -6.293 63.680 81.105 -4.131 3.590 4.191 H8M1 D70 88 D70 H8M2 H8M2 H 0 0 N N N -4.761 63.029 81.780 -5.591 4.252 3.418 H8M2 D70 89 D70 H8M3 H8M3 H 0 0 N N N -5.103 62.879 80.023 -5.705 3.467 5.012 H8M3 D70 90 D70 H9 H9 H 0 1 N N N -5.869 61.612 83.390 -5.334 2.938 1.403 H9 D70 91 D70 "H1'1" "H1'1" H 0 0 N N N -5.967 59.143 85.957 -4.938 1.810 -1.687 "H1'1" D70 92 D70 "H1'2" "H1'2" H 0 0 N N N -5.486 60.502 84.886 -5.010 2.754 -0.180 "H1'2" D70 93 D70 "H2'" "H2'" H 0 1 N N N -7.967 60.244 86.631 -3.176 0.366 -0.679 "H2'" D70 94 D70 HC HC H 0 1 N N N -8.579 62.247 85.594 -3.240 2.227 1.546 HC D70 95 D70 "H3'" "H3'" H 0 1 N N N -5.900 62.464 86.372 -2.592 3.358 -0.515 "H3'" D70 96 D70 HD HD H 0 1 N N N -5.130 61.533 88.373 -2.427 1.516 -2.753 HD D70 97 D70 "H4'" "H4'" H 0 1 N N N -7.692 61.934 88.750 -0.767 0.957 -0.987 "H4'" D70 98 D70 HE HE H 0 1 N N N -9.066 63.585 87.838 -0.933 2.799 1.252 HE D70 99 D70 "H5'1" "H5'1" H 0 0 N N N -5.612 63.333 88.878 -0.191 3.026 -2.290 "H5'1" D70 100 D70 "H5'2" "H5'2" H 0 0 N N N -6.333 64.437 87.658 -0.124 3.931 -0.759 "H5'2" D70 101 D70 H2P H2P H 0 1 N N N -7.295 66.200 92.134 2.654 2.460 -3.566 H2P D70 102 D70 HAH HAH H 0 1 N N N -8.634 53.795 83.768 -9.404 -0.709 2.093 HAH D70 103 D70 HAD HAD H 0 1 N N N -8.770 51.781 82.342 -10.955 -2.313 3.135 HAD D70 104 D70 HAB HAB H 0 1 N N N -7.428 51.657 80.262 -11.264 -4.547 2.145 HAB D70 105 D70 HAE HAE H 0 1 N N N -5.970 53.545 79.618 -10.019 -5.178 0.116 HAE D70 106 D70 HAI HAI H 0 1 N N N -5.853 55.571 81.028 -8.465 -3.575 -0.922 HAI D70 107 D70 HAL1 HAL1 H 0 0 N N N -6.360 56.511 85.236 -7.440 -0.322 -2.086 HAL1 D70 108 D70 HAL2 HAL2 H 0 0 N N N -7.054 54.857 85.142 -8.121 -1.966 -2.055 HAL2 D70 109 D70 HAA HAA H 0 1 N N N -3.315 55.164 83.504 -11.166 0.280 -0.952 HAA D70 110 D70 HAN1 HAN1 H 0 0 N N N -5.325 53.526 85.909 -9.434 0.474 -3.765 HAN1 D70 111 D70 HAN2 HAN2 H 0 0 N N N -4.479 52.947 84.434 -10.115 -1.170 -3.735 HAN2 D70 112 D70 HAQ1 HAQ1 H 0 0 N N N -3.024 53.135 86.289 -11.880 0.517 -4.166 HAQ1 D70 113 D70 HAQ2 HAQ2 H 0 0 N N N -2.611 54.291 84.978 -12.149 -0.306 -2.611 HAQ2 D70 114 D70 HAQ3 HAQ3 H 0 0 N N N -3.457 54.870 86.453 -11.468 1.338 -2.641 HAQ3 D70 115 # 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 D70 PA O1A SING N N 1 D70 PA O2A DOUB N N 2 D70 PA O5B SING N N 3 D70 PA O3P SING N N 4 D70 O5B C5B SING N N 5 D70 C5B C4B SING N N 6 D70 C4B O4B SING N N 7 D70 C4B C3B SING N N 8 D70 O4B C1B SING N N 9 D70 C3B O3B SING N N 10 D70 C3B C2B SING N N 11 D70 C2B O2B SING N N 12 D70 C2B C1B SING N N 13 D70 C1B N9A SING N N 14 D70 N9A C8A SING Y N 15 D70 N9A C4A SING Y N 16 D70 C8A N7A DOUB Y N 17 D70 N7A C5A SING Y N 18 D70 C5A C6A DOUB Y N 19 D70 C5A C4A SING Y N 20 D70 C6A N6A SING N N 21 D70 C6A N1A SING Y N 22 D70 N1A C2A DOUB Y N 23 D70 C2A N3A SING Y N 24 D70 N3A C4A DOUB Y N 25 D70 N1 C2 SING N N 26 D70 N1 C10 SING N N 27 D70 C2 O2 DOUB N N 28 D70 C2 N3 SING N N 29 D70 N3 C4 SING N N 30 D70 C4 O4 DOUB N N 31 D70 C4 C4X SING N N 32 D70 C4X N5 SING N N 33 D70 C4X C10 SING N N 34 D70 C4X CAM SING N N 35 D70 N5 C5X SING N N 36 D70 C5X C6 SING Y N 37 D70 C5X C9A DOUB Y N 38 D70 C6 C7 DOUB Y N 39 D70 C7 C7M SING N N 40 D70 C7 C8 SING Y N 41 D70 C8 C8M SING N N 42 D70 C8 C9 DOUB Y N 43 D70 C9 C9A SING Y N 44 D70 C9A N10 SING N N 45 D70 N10 C10 SING N N 46 D70 N10 "C1'" SING N N 47 D70 "C1'" "C2'" SING N N 48 D70 "C2'" "O2'" SING N N 49 D70 "C2'" "C3'" SING N N 50 D70 "C3'" "O3'" SING N N 51 D70 "C3'" "C4'" SING N N 52 D70 "C4'" "O4'" SING N N 53 D70 "C4'" "C5'" SING N N 54 D70 "C5'" "O5'" SING N N 55 D70 "O5'" P SING N N 56 D70 P O1P DOUB N N 57 D70 P O2P SING N N 58 D70 P O3P SING N N 59 D70 CAH CAD SING Y N 60 D70 CAH CAP DOUB Y N 61 D70 CAD CAB DOUB Y N 62 D70 CAB CAE SING Y N 63 D70 CAE CAI DOUB Y N 64 D70 CAI CAP SING Y N 65 D70 CAP CAM SING N N 66 D70 CAM CAL SING N N 67 D70 CAL CAO SING N N 68 D70 CAO NAA DOUB N N 69 D70 CAO CAN SING N N 70 D70 CAQ CAN SING N N 71 D70 O1A H1A SING N N 72 D70 C5B H5B1 SING N N 73 D70 C5B H5B2 SING N N 74 D70 C4B H4B SING N N 75 D70 C3B H3B SING N N 76 D70 C1B H1B SING N N 77 D70 O3B HA SING N N 78 D70 C2B H2B SING N N 79 D70 O2B HB SING N N 80 D70 C8A H8A SING N N 81 D70 N6A H6A1 SING N N 82 D70 N6A H6A2 SING N N 83 D70 C2A H2A SING N N 84 D70 N1 H1 SING N N 85 D70 C10 H10 SING N N 86 D70 N3 H3 SING N N 87 D70 N5 H5 SING N N 88 D70 CAM HAM SING N N 89 D70 C6 H6 SING N N 90 D70 C7M H7M1 SING N N 91 D70 C7M H7M2 SING N N 92 D70 C7M H7M3 SING N N 93 D70 C8M H8M1 SING N N 94 D70 C8M H8M2 SING N N 95 D70 C8M H8M3 SING N N 96 D70 C9 H9 SING N N 97 D70 "C1'" "H1'1" SING N N 98 D70 "C1'" "H1'2" SING N N 99 D70 "C2'" "H2'" SING N N 100 D70 "O2'" HC SING N N 101 D70 "C3'" "H3'" SING N N 102 D70 "O3'" HD SING N N 103 D70 "C4'" "H4'" SING N N 104 D70 "O4'" HE SING N N 105 D70 "C5'" "H5'1" SING N N 106 D70 "C5'" "H5'2" SING N N 107 D70 O2P H2P SING N N 108 D70 CAH HAH SING N N 109 D70 CAD HAD SING N N 110 D70 CAB HAB SING N N 111 D70 CAE HAE SING N N 112 D70 CAI HAI SING N N 113 D70 CAL HAL1 SING N N 114 D70 CAL HAL2 SING N N 115 D70 NAA HAA SING N N 116 D70 CAN HAN1 SING N N 117 D70 CAN HAN2 SING N N 118 D70 CAQ HAQ1 SING N N 119 D70 CAQ HAQ2 SING N N 120 D70 CAQ HAQ3 SING N N 121 # 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 D70 SMILES ACDLabs 12.01 "O=C2NC(=O)NC4N(c1cc(c(cc1NC24C(c3ccccc3)CC(=[N@H])CC)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O" D70 InChI InChI 1.03 ;InChI=1S/C38H50N10O15P2/c1-4-21(39)12-22(20-8-6-5-7-9-20)38-35(44-37(55)45-36(38)54)47(24-11-19(3)18(2)10-23(24)46-38)13-25(49)29(51)26(50)14-60-64(56,57)63-65(58,59)61-15-27-30(52)31(53)34(62-27)48-17-43-28-32(40)41-16-42-33(28)48/h5-11,16-17,22,25-27,29-31,34-35,39,46,49-53H,4,12-15H2,1-3H3,(H,56,57)(H,58,59)(H2,40,41,42)(H2,44,45,54,55)/b39-21+/t22-,25-,26+,27+,29-,30+,31+,34+,35-,38-/m0/s1 ; D70 InChIKey InChI 1.03 MOIGHOAOYPRHPC-DYEICOIISA-N D70 SMILES_CANONICAL CACTVS 3.385 "CCC(=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)[C@@H]2NC(=O)NC3=O" D70 SMILES CACTVS 3.385 "CCC(=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)[CH]2NC(=O)NC3=O" D70 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=N)C[C@@H](c1ccccc1)[C@]23[C@@H](NC(=O)NC2=O)N(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" D70 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=N)CC(c1ccccc1)C23C(NC(=O)NC2=O)N(c4cc(c(cc4N3)C)C)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 D70 "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,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) ; D70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;[[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1-phenyl-pentyl]-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 D70 "Create component" 2014-08-05 EBI D70 "Initial release" 2014-09-10 RCSB #