data_9JJ
# 
_chem_comp.id                                    9JJ 
_chem_comp.name                                  
;[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-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                               "C35 H37 B F3 N7 O17 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2017-05-15 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        957.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9JJ 
_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        5VRM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
9JJ PA  P1  P 0 1 N N N 273.464 45.240 136.557 5.790   2.497  -1.209 PA  9JJ 1   
9JJ O1A O1  O 0 1 N N N 274.318 44.270 137.346 5.867   4.006  -0.652 O1A 9JJ 2   
9JJ O2A O2  O 0 1 N N N 273.222 46.631 137.097 6.377   2.442  -2.566 O2A 9JJ 3   
9JJ O5B O3  O 0 1 N N N 274.106 45.334 135.084 6.613   1.521  -0.228 O5B 9JJ 4   
9JJ C5B C1  C 0 1 N N N 274.016 46.503 134.273 8.027   1.614  -0.044 C5B 9JJ 5   
9JJ C4B C2  C 0 1 N N R 275.128 46.415 133.237 8.484   0.543  0.949  C4B 9JJ 6   
9JJ O4B O4  O 0 1 N N N 275.004 47.431 132.238 8.367   -0.771 0.360  O4B 9JJ 7   
9JJ C3B C3  C 0 1 N N S 276.494 46.598 133.888 9.988   0.704  1.259  C3B 9JJ 8   
9JJ O3B O5  O 0 1 N N N 277.228 45.368 133.907 10.174  1.408  2.489  O3B 9JJ 9   
9JJ C2B C4  C 0 1 N N R 277.200 47.656 133.056 10.504  -0.747 1.383  C2B 9JJ 10  
9JJ O2B O6  O 0 1 N N N 278.533 47.262 132.706 11.026  -0.984 2.692  O2B 9JJ 11  
9JJ C1B C5  C 0 1 N N R 276.319 47.810 131.822 9.249   -1.614 1.133  C1B 9JJ 12  
9JJ N9A N1  N 0 1 Y N N 276.374 49.193 131.276 9.602   -2.815 0.372  N9A 9JJ 13  
9JJ C8A C6  C 0 1 Y N N 275.762 50.281 131.769 9.578   -2.947 -0.985 C8A 9JJ 14  
9JJ N7A N2  N 0 1 Y N N 276.061 51.346 130.987 9.953   -4.147 -1.322 N7A 9JJ 15  
9JJ C5A C7  C 0 1 Y N N 276.869 50.912 129.998 10.240  -4.859 -0.206 C5A 9JJ 16  
9JJ C6A C8  C 0 1 Y N N 277.489 51.531 128.918 10.684  -6.169 0.043  C6A 9JJ 17  
9JJ N6A N3  N 0 1 N N N 277.312 52.988 128.674 10.914  -7.049 -1.000 N6A 9JJ 18  
9JJ N1A N4  N 0 1 Y N N 278.260 50.792 128.087 10.876  -6.543 1.304  N1A 9JJ 19  
9JJ C2A C9  C 0 1 Y N N 278.432 49.476 128.290 10.659  -5.711 2.305  C2A 9JJ 20  
9JJ N3A N5  N 0 1 Y N N 277.845 48.856 129.324 10.244  -4.475 2.120  N3A 9JJ 21  
9JJ C4A C10 C 0 1 Y N N 277.062 49.552 130.187 10.024  -4.012 0.894  C4A 9JJ 22  
9JJ O3  O7  O 0 1 N N N 272.014 44.598 136.236 4.252   2.025  -1.269 O3  9JJ 23  
9JJ PN  P2  P 0 1 N N N 271.789 43.240 135.387 3.046   2.274  -2.306 PN  9JJ 24  
9JJ O1N O8  O 0 1 N N N 270.552 42.576 135.942 3.208   1.283  -3.565 O1N 9JJ 25  
9JJ O2N O9  O 0 1 N N N 273.085 42.464 135.342 3.080   3.677  -2.775 O2N 9JJ 26  
9JJ O5D O10 O 0 1 N N N 271.439 43.732 133.885 1.641   1.986  -1.575 O5D 9JJ 27  
9JJ C5D C11 C 0 1 N N N 270.954 42.811 132.893 0.377   2.218  -2.199 C5D 9JJ 28  
9JJ C4D C12 C 0 1 N N R 270.205 43.509 131.754 -0.747  1.841  -1.231 C4D 9JJ 29  
9JJ O4D O11 O 0 1 N N N 268.915 42.919 131.527 -0.802  2.781  -0.135 O4D 9JJ 30  
9JJ C3D C13 C 0 1 N N S 269.839 44.934 132.101 -2.120  1.965  -1.927 C3D 9JJ 31  
9JJ O3D O12 O 0 1 N N N 269.444 45.584 130.885 -2.571  0.685  -2.377 O3D 9JJ 32  
9JJ C2D C14 C 0 1 N N R 268.654 44.691 133.012 -3.053  2.509  -0.822 C2D 9JJ 33  
9JJ O2D O13 O 0 1 N N N 267.946 45.870 133.376 -4.108  1.583  -0.556 O2D 9JJ 34  
9JJ C1D C15 C 0 1 N N R 267.883 43.688 132.173 -2.133  2.650  0.411  C1D 9JJ 35  
9JJ N1N N6  N 1 1 Y N N 267.034 42.781 132.945 -2.489  3.846  1.179  N1N 9JJ 36  
9JJ C2N C16 C 0 1 Y N N 266.751 42.988 134.243 -3.175  3.709  2.294  C2N 9JJ 37  
9JJ C3N C17 C 0 1 Y N N 265.971 42.131 134.907 -3.530  4.827  3.050  C3N 9JJ 38  
9JJ C7N C18 C 0 1 N N N 265.653 42.351 136.352 -4.301  4.673  4.303  C7N 9JJ 39  
9JJ O7N O14 O 0 1 N N N 264.504 42.220 136.744 -4.630  3.566  4.681  O7N 9JJ 40  
9JJ N7N N7  N 0 1 N N N 266.707 42.707 137.240 -4.638  5.761  5.024  N7N 9JJ 41  
9JJ C4N C19 C 0 1 Y N N 265.455 41.027 134.256 -3.144  6.096  2.603  C4N 9JJ 42  
9JJ C5N C20 C 0 1 Y N N 265.764 40.840 132.922 -2.424  6.186  1.425  C5N 9JJ 43  
9JJ C6N C21 C 0 1 Y N N 266.546 41.721 132.296 -2.107  5.029  0.736  C6N 9JJ 44  
9JJ B1  B1  B 0 1 N N N 268.570 46.667 134.378 -5.290  1.895  -1.168 B1  9JJ 45  
9JJ O2  O15 O 0 1 N N N 269.897 47.088 134.060 -5.105  2.004  -2.528 O2  9JJ 46  
9JJ C3  C22 C 0 1 N N N 270.097 48.508 134.119 -6.338  1.577  -3.132 C3  9JJ 47  
9JJ C4  C23 C 0 1 Y N N 268.750 49.016 134.544 -6.949  0.565  -2.192 C4  9JJ 48  
9JJ C5  C24 C 0 1 Y N N 267.863 47.996 134.694 -6.320  0.741  -0.967 C5  9JJ 49  
9JJ C12 C25 C 0 1 Y N N 266.552 48.201 135.081 -6.667  -0.043 0.109  C12 9JJ 50  
9JJ C13 C26 C 0 1 Y N N 266.157 49.514 135.309 -7.648  -1.015 -0.034 C13 9JJ 51  
9JJ C14 C27 C 0 1 Y N N 267.080 50.555 135.148 -8.275  -1.191 -1.260 C14 9JJ 52  
9JJ C15 C28 C 0 1 Y N N 268.386 50.323 134.762 -7.923  -0.398 -2.337 C15 9JJ 53  
9JJ O16 O16 O 0 1 N N N 264.866 49.773 135.691 -7.995  -1.794 1.024  O16 9JJ 54  
9JJ C17 C29 C 0 1 Y N N 264.374 51.053 135.752 -9.002  -2.690 0.854  C17 9JJ 55  
9JJ C18 C30 C 0 1 Y N N 263.056 51.269 136.125 -8.756  -3.898 0.215  C18 9JJ 56  
9JJ C19 C31 C 0 1 Y N N 262.557 52.568 136.189 -9.781  -4.808 0.044  C19 9JJ 57  
9JJ C20 C32 C 0 1 Y N N 263.369 53.652 135.885 -11.051 -4.516 0.507  C20 9JJ 58  
9JJ C21 C33 C 0 1 Y N N 264.684 53.439 135.513 -11.298 -3.314 1.143  C21 9JJ 59  
9JJ C22 C34 C 0 1 Y N N 265.174 52.152 135.450 -10.276 -2.403 1.323  C22 9JJ 60  
9JJ C23 C35 C 0 1 N N N 262.825 55.047 135.955 -12.167 -5.511 0.319  C23 9JJ 61  
9JJ F24 F1  F 0 1 N N N 262.064 55.156 137.031 -11.938 -6.254 -0.844 F24 9JJ 62  
9JJ F25 F2  F 0 1 N N N 263.817 55.915 136.058 -12.216 -6.372 1.420  F25 9JJ 63  
9JJ F26 F3  F 0 1 N N N 262.136 55.277 134.843 -13.384 -4.830 0.204  F26 9JJ 64  
9JJ O1  O17 O 0 1 N N N 268.666 45.874 135.689 -5.789  3.064  -0.664 O1  9JJ 65  
9JJ H1  H1  H 0 1 N N N 274.619 44.689 138.144 5.499   4.117  0.236  H1  9JJ 66  
9JJ H2  H2  H 0 1 N N N 274.147 47.403 134.892 8.528   1.461  -0.999 H2  9JJ 67  
9JJ H3  H3  H 0 1 N N N 273.037 46.541 133.773 8.279   2.601  0.345  H3  9JJ 68  
9JJ H4  H4  H 0 1 N N N 275.093 45.421 132.767 7.898   0.603  1.866  H4  9JJ 69  
9JJ H5  H5  H 0 1 N N N 276.356 46.977 134.911 10.493  1.222  0.444  H5  9JJ 70  
9JJ H6  H6  H 0 1 N N N 276.762 44.729 134.433 11.100  1.537  2.733  H6  9JJ 71  
9JJ H7  H7  H 0 1 N N N 277.213 48.605 133.612 11.264  -0.949 0.628  H7  9JJ 72  
9JJ H8  H8  H 0 1 N N N 279.055 47.175 133.495 11.779  -0.422 2.922  H8  9JJ 73  
9JJ H9  H9  H 0 1 N N N 276.677 47.111 131.052 8.782   -1.886 2.079  H9  9JJ 74  
9JJ H10 H10 H 0 1 N N N 275.133 50.304 132.647 9.290   -2.170 -1.678 H10 9JJ 75  
9JJ H11 H11 H 0 1 N N N 277.828 53.255 127.860 10.770  -6.764 -1.916 H11 9JJ 76  
9JJ H12 H12 H 0 1 N N N 276.342 53.187 128.534 11.220  -7.951 -0.815 H12 9JJ 77  
9JJ H13 H13 H 0 1 N N N 279.052 48.909 127.611 10.829  -6.056 3.315  H13 9JJ 78  
9JJ H14 H14 H 0 1 N N N 270.762 41.690 136.212 3.195   0.345  -3.332 H14 9JJ 79  
9JJ H15 H15 H 0 1 N N N 270.271 42.098 133.379 0.290   3.272  -2.464 H15 9JJ 80  
9JJ H16 H16 H 0 1 N N N 271.811 42.267 132.469 0.299   1.609  -3.100 H16 9JJ 81  
9JJ H17 H17 H 0 1 N N N 270.816 43.489 130.840 -0.600  0.828  -0.857 H17 9JJ 82  
9JJ H18 H18 H 0 1 N N N 270.657 45.452 132.623 -2.065  2.666  -2.759 H18 9JJ 83  
9JJ H19 H19 H 0 1 N N N 269.207 46.485 131.070 -1.988  0.270  -3.028 H19 9JJ 84  
9JJ H20 H20 H 0 1 N N N 269.012 44.181 133.918 -3.461  3.478  -1.110 H20 9JJ 85  
9JJ H21 H21 H 0 1 N N N 267.280 44.225 131.426 -2.200  1.763  1.040  H21 9JJ 86  
9JJ H22 H22 H 0 1 N N N 267.156 43.851 134.751 -3.466  2.724  2.626  H22 9JJ 87  
9JJ H23 H23 H 0 1 N N N 266.515 42.856 138.210 -4.375  6.644  4.722  H23 9JJ 88  
9JJ H24 H24 H 0 1 N N N 267.640 42.808 136.894 -5.143  5.660  5.846  H24 9JJ 89  
9JJ H25 H25 H 0 1 N N N 264.823 40.324 134.779 -3.402  6.983  3.163  H25 9JJ 90  
9JJ H26 H26 H 0 1 N N N 265.374 39.985 132.389 -2.109  7.148  1.049  H26 9JJ 91  
9JJ H27 H27 H 0 1 N N N 266.787 41.575 131.253 -1.545  5.096  -0.184 H27 9JJ 92  
9JJ H28 H28 H 0 1 N N N 270.870 48.769 134.857 -7.009  2.427  -3.254 H28 9JJ 93  
9JJ H29 H29 H 0 1 N N N 270.379 48.910 133.135 -6.140  1.115  -4.100 H29 9JJ 94  
9JJ H30 H30 H 0 1 N N N 265.864 47.377 135.201 -6.177  0.095  1.062  H30 9JJ 95  
9JJ H31 H31 H 0 1 N N N 266.761 51.570 135.331 -9.038  -1.946 -1.373 H31 9JJ 96  
9JJ H32 H32 H 0 1 N N N 269.090 51.133 134.637 -8.410  -0.535 -3.291 H32 9JJ 97  
9JJ H33 H33 H 0 1 N N N 262.418 50.432 136.365 -7.765  -4.126 -0.147 H33 9JJ 98  
9JJ H34 H34 H 0 1 N N N 261.529 52.733 136.478 -9.591  -5.747 -0.453 H34 9JJ 99  
9JJ H35 H35 H 0 1 N N N 265.323 54.276 135.273 -12.291 -3.088 1.504  H35 9JJ 100 
9JJ H36 H36 H 0 1 N N N 266.202 51.992 135.160 -10.469 -1.464 1.820  H36 9JJ 101 
9JJ H37 H37 H 0 1 N N N 269.083 46.410 136.354 -5.257  3.843  -0.877 H37 9JJ 102 
# 
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 
9JJ N1A C2A DOUB Y N 1   
9JJ N1A C6A SING Y N 2   
9JJ C2A N3A SING Y N 3   
9JJ N6A C6A SING N N 4   
9JJ C6A C5A DOUB Y N 5   
9JJ N3A C4A DOUB Y N 6   
9JJ C5A C4A SING Y N 7   
9JJ C5A N7A SING Y N 8   
9JJ C4A N9A SING Y N 9   
9JJ O3D C3D SING N N 10  
9JJ N7A C8A DOUB Y N 11  
9JJ N9A C8A SING Y N 12  
9JJ N9A C1B SING N N 13  
9JJ O4D C4D SING N N 14  
9JJ O4D C1D SING N N 15  
9JJ C4D C3D SING N N 16  
9JJ C4D C5D SING N N 17  
9JJ C1B O4B SING N N 18  
9JJ C1B C2B SING N N 19  
9JJ C3D C2D SING N N 20  
9JJ C1D N1N SING N N 21  
9JJ C1D C2D SING N N 22  
9JJ O4B C4B SING N N 23  
9JJ C6N C5N DOUB Y N 24  
9JJ C6N N1N SING Y N 25  
9JJ O2B C2B SING N N 26  
9JJ C5D O5D SING N N 27  
9JJ C5N C4N SING Y N 28  
9JJ N1N C2N DOUB Y N 29  
9JJ C2D O2D SING N N 30  
9JJ C2B C3B SING N N 31  
9JJ C4B C3B SING N N 32  
9JJ C4B C5B SING N N 33  
9JJ O2D B1  SING N N 34  
9JJ O5D PN  SING N N 35  
9JJ C3B O3B SING N N 36  
9JJ O2  C3  SING N N 37  
9JJ O2  B1  SING N N 38  
9JJ C3  C4  SING N N 39  
9JJ C2N C3N SING Y N 40  
9JJ C4N C3N DOUB Y N 41  
9JJ C5B O5B SING N N 42  
9JJ B1  C5  SING N N 43  
9JJ B1  O1  SING N N 44  
9JJ C4  C5  DOUB Y N 45  
9JJ C4  C15 SING Y N 46  
9JJ C5  C12 SING Y N 47  
9JJ C15 C14 DOUB Y N 48  
9JJ F26 C23 SING N N 49  
9JJ C3N C7N SING N N 50  
9JJ C12 C13 DOUB Y N 51  
9JJ O5B PA  SING N N 52  
9JJ C14 C13 SING Y N 53  
9JJ C13 O16 SING N N 54  
9JJ O2N PN  DOUB N N 55  
9JJ PN  O1N SING N N 56  
9JJ PN  O3  SING N N 57  
9JJ C22 C21 DOUB Y N 58  
9JJ C22 C17 SING Y N 59  
9JJ C21 C20 SING Y N 60  
9JJ O16 C17 SING N N 61  
9JJ C17 C18 DOUB Y N 62  
9JJ C20 C23 SING N N 63  
9JJ C20 C19 DOUB Y N 64  
9JJ C23 F25 SING N N 65  
9JJ C23 F24 SING N N 66  
9JJ C18 C19 SING Y N 67  
9JJ O3  PA  SING N N 68  
9JJ C7N O7N DOUB N N 69  
9JJ C7N N7N SING N N 70  
9JJ PA  O2A DOUB N N 71  
9JJ PA  O1A SING N N 72  
9JJ O1A H1  SING N N 73  
9JJ C5B H2  SING N N 74  
9JJ C5B H3  SING N N 75  
9JJ C4B H4  SING N N 76  
9JJ C3B H5  SING N N 77  
9JJ O3B H6  SING N N 78  
9JJ C2B H7  SING N N 79  
9JJ O2B H8  SING N N 80  
9JJ C1B H9  SING N N 81  
9JJ C8A H10 SING N N 82  
9JJ N6A H11 SING N N 83  
9JJ N6A H12 SING N N 84  
9JJ C2A H13 SING N N 85  
9JJ O1N H14 SING N N 86  
9JJ C5D H15 SING N N 87  
9JJ C5D H16 SING N N 88  
9JJ C4D H17 SING N N 89  
9JJ C3D H18 SING N N 90  
9JJ O3D H19 SING N N 91  
9JJ C2D H20 SING N N 92  
9JJ C1D H21 SING N N 93  
9JJ C2N H22 SING N N 94  
9JJ N7N H23 SING N N 95  
9JJ N7N H24 SING N N 96  
9JJ C4N H25 SING N N 97  
9JJ C5N H26 SING N N 98  
9JJ C6N H27 SING N N 99  
9JJ C3  H28 SING N N 100 
9JJ C3  H29 SING N N 101 
9JJ C12 H30 SING N N 102 
9JJ C14 H31 SING N N 103 
9JJ C15 H32 SING N N 104 
9JJ C18 H33 SING N N 105 
9JJ C19 H34 SING N N 106 
9JJ C21 H35 SING N N 107 
9JJ C22 H36 SING N N 108 
9JJ O1  H37 SING N N 109 
# 
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 
9JJ InChI            InChI                1.03  
;InChI=1S/C35H36BF3N7O17P2/c37-35(38,39)19-4-7-20(8-5-19)59-21-6-3-18-12-56-36(51,22(18)10-21)62-29-27(48)24(61-34(29)45-9-1-2-17(11-45)31(41)50)14-58-65(54,55)63-64(52,53)57-13-23-26(47)28(49)33(60-23)46-16-44-25-30(40)42-15-43-32(25)46/h1-11,15-16,23-24,26-29,33-34,47-49,51H,12-14H2,(H5-,40,41,42,43,50,52,53,54,55)/p+1/t23-,24-,26-,27-,28-,29-,33-,34-/m1/s1
;
9JJ InChIKey         InChI                1.03  OXCOGEVNJKHXNX-IUNYWBDYSA-O 
9JJ SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](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](O)[C@H]2O[B]6(O)OCc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67" 
9JJ SMILES           CACTVS               3.385 "NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67" 
9JJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B1(c2cc(ccc2CO1)Oc3ccc(cc3)C(F)(F)F)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4[n+]5cccc(c5)C(=O)N)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O" 
9JJ SMILES           "OpenEye OEToolkits" 2.0.6 "B1(c2cc(ccc2CO1)Oc3ccc(cc3)C(F)(F)F)(O)OC4C(C(OC4[n+]5cccc(c5)C(=O)N)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)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 
9JJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-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 
9JJ "Create component" 2017-05-15 RCSB 
9JJ "Modify charge"    2017-05-15 RCSB 
9JJ "Initial release"  2018-05-16 RCSB 
# 
