data_93P
# 
_chem_comp.id                                    93P 
_chem_comp.name                                  
;(3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H56 N9 O20 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-04-03 
_chem_comp.pdbx_modified_date                    2017-07-21 
_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                        1071.875 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     93P 
_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        5VD6 
_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 
93P C1  C1  C 0 1 Y N N 14.430 -2.432 13.178 -11.457 -8.351  2.091  C1  93P 1   
93P C3  C2  C 0 1 Y N N 15.817 -0.894 11.944 -13.052 -6.679  1.467  C3  93P 2   
93P C4  C3  C 0 1 N N N 16.101 -0.068 10.705 -13.586 -5.274  1.587  C4  93P 3   
93P C5  C4  C 0 1 N N N 14.883 0.538  10.030 -12.915 -4.392  0.566  C5  93P 4   
93P C6  C5  C 0 1 N N N 14.068 2.137  8.385  -12.585 -2.229  -0.506 C6  93P 5   
93P C7  C6  C 0 1 N N N 13.817 3.627  8.521  -13.119 -0.825  -0.385 C7  93P 6   
93P C9  C7  C 0 1 N N N 12.939 5.798  10.545 -12.140 2.496   -1.620 C9  93P 7   
93P C10 C8  C 0 1 N N N 12.116 6.998  10.182 -10.896 2.458   -0.730 C10 93P 8   
93P C15 C9  C 0 1 N N N 15.357 6.332  10.519 -14.449 1.633   -1.887 C15 93P 9   
93P C16 C10 C 0 1 Y N N 16.691 -0.874 13.018 -13.669 -7.582  0.621  C16 93P 10  
93P C17 C11 C 0 1 Y N N 16.441 -1.626 14.155 -13.176 -8.868  0.507  C17 93P 11  
93P CAP C12 C 0 1 N N R 5.263  13.559 16.261 3.067   7.052   2.796  CAP 93P 12  
93P OAP O1  O 0 1 N N N 4.082  13.077 16.873 4.049   8.063   2.559  OAP 93P 13  
93P CBP C13 C 0 1 N N N 5.189  13.282 14.736 3.673   5.676   2.511  CBP 93P 14  
93P CDP C14 C 0 1 N N N 6.557  13.552 14.097 4.955   5.505   3.329  CDP 93P 15  
93P CEP C15 C 0 1 N N N 4.780  11.825 14.471 2.671   4.587   2.900  CEP 93P 16  
93P P1A P1  P 0 1 N N N 1.744  17.821 12.459 6.742   1.548   -1.575 P1A 93P 17  
93P P2A P2  P 0 1 N N N 3.561  16.715 14.404 5.030   3.809   -0.714 P2A 93P 18  
93P P3B P3  P 0 1 N N N -4.090 17.300 9.759  12.558  -1.796  -0.416 P3B 93P 19  
93P S1P S1  S 0 1 N N N 8.283  7.990  11.376 -7.381  4.580   -1.008 S1P 93P 20  
93P C2P C16 C 0 1 N N N 8.866  8.731  12.918 -6.004  4.393   0.158  C2P 93P 21  
93P C3P C17 C 0 1 N N N 7.915  9.789  13.436 -4.864  5.331   -0.245 C3P 93P 22  
93P N4P N1  N 0 1 N N N 8.379  10.312 14.709 -3.752  5.181   0.697  N4P 93P 23  
93P C5P C18 C 0 1 N N N 7.918  9.906  15.892 -2.631  5.913   0.539  C5P 93P 24  
93P O5P O2  O 0 1 N N N 7.070  9.029  16.014 -2.543  6.696   -0.383 O5P 93P 25  
93P C6P C19 C 0 1 N N N 8.495  10.599 17.102 -1.487  5.758   1.507  C6P 93P 26  
93P C7P C20 C 0 1 N N N 7.413  10.999 18.083 -0.347  6.696   1.105  C7P 93P 27  
93P N8P N2  N 0 1 N N N 6.326  11.723 17.433 0.765   6.545   2.046  N8P 93P 28  
93P C9P C21 C 0 1 N N N 6.477  12.947 16.940 1.885   7.277   1.888  C9P 93P 29  
93P O9P O3  O 0 1 N N N 7.546  13.557 16.981 1.943   8.118   1.015  O9P 93P 30  
93P C1B C22 C 0 1 N N R -2.971 14.235 12.628 8.273   -3.768  0.250  C1B 93P 31  
93P N1A N3  N 0 1 Y N N -1.495 13.821 17.588 6.875   -8.700  1.088  N1A 93P 32  
93P O1A O4  O 0 1 N N N 1.147  18.613 13.560 5.930   0.967   -2.838 O1A 93P 33  
93P C2A C23 C 0 1 Y N N -1.276 14.797 16.681 7.939   -8.056  1.534  C2A 93P 34  
93P C2B C24 C 0 1 N N R -3.245 15.729 12.807 9.446   -3.864  -0.758 C2B 93P 35  
93P O2A O5  O 0 1 N N N 2.522  18.503 11.411 7.814   2.451   -2.051 O2A 93P 36  
93P O2B O6  O 0 1 N N N -4.651 15.978 12.759 10.445  -4.773  -0.292 O2B 93P 37  
93P C3B C25 C 0 1 N N S -2.436 16.297 11.645 9.982   -2.412  -0.771 C3B 93P 38  
93P N3A N4  N 0 1 Y N N -1.703 14.830 15.404 8.175   -6.794  1.242  N3A 93P 39  
93P O3A O7  O 0 1 N N N 2.627  16.659 13.117 5.737   2.365   -0.620 O3A 93P 40  
93P O3B O8  O 0 1 N N N -3.189 16.161 10.425 11.113  -2.288  0.094  O3B 93P 41  
93P C4A C26 C 0 1 Y N N -2.428 13.730 15.067 7.334   -6.108  0.474  C4A 93P 42  
93P C4B C27 C 0 1 N N R -1.205 15.402 11.614 8.803   -1.569  -0.247 C4B 93P 43  
93P O4A O9  O 0 1 N N N 2.759  16.546 15.616 3.744   3.714   -1.678 O4A 93P 44  
93P O4B O10 O 0 1 N N N -1.658 14.119 12.109 7.705   -2.468  -0.017 O4B 93P 45  
93P C5A C28 C 0 1 Y N N -2.723 12.650 15.893 6.188   -6.749  -0.025 C5A 93P 46  
93P C5B C29 C 0 1 N N N -0.043 15.888 12.441 8.409   -0.521  -1.289 C5B 93P 47  
93P O5A O11 O 0 1 N N N 4.330  18.012 14.374 5.989   4.792   -1.265 O5A 93P 48  
93P O5B O12 O 0 1 N N N 0.593  16.980 11.736 7.395   0.329   -0.750 O5B 93P 49  
93P C6A C30 C 0 1 Y N N -2.216 12.718 17.219 5.980   -8.096  0.314  C6A 93P 50  
93P N6A N5  N 0 1 N N N -2.439 11.785 18.142 4.868   -8.779  -0.149 N6A 93P 51  
93P O6A O13 O 0 1 N N N 4.606  15.545 14.198 4.566   4.276   0.756  O6A 93P 52  
93P N7A N6  N 0 1 Y N N -3.496 11.718 15.220 5.513   -5.838  -0.767 N7A 93P 53  
93P O7A O14 O 0 1 N N N -3.089 18.370 9.299  12.460  -0.267  -0.912 O7A 93P 54  
93P C8A C31 C 0 1 Y N N -3.646 12.241 14.027 6.157   -4.707  -0.755 C8A 93P 55  
93P O8A O15 O 0 1 N N N -4.956 17.781 10.880 13.618  -1.901  0.791  O8A 93P 56  
93P N9A N7  N 0 1 Y N N -3.032 13.454 13.863 7.288   -4.823  -0.003 N9A 93P 57  
93P O9A O16 O 0 1 N N N -4.819 16.692 8.604  13.002  -2.651  -1.539 O9A 93P 58  
93P CCP C32 C 0 1 N N N 4.161  14.186 14.063 4.000   5.561   1.021  CCP 93P 59  
93P N   N8  N 0 1 N N N 15.111 1.571  9.217  -13.237 -3.086  0.488  N   93P 60  
93P C   C33 C 0 1 Y N N 15.310 -2.405 14.232 -12.073 -9.255  1.246  C   93P 61  
93P O   O17 O 0 1 N N N 13.760 0.082  10.214 -12.085 -4.859  -0.186 O   93P 62  
93P N1  N9  N 0 1 N N N 14.501 4.269  9.470  -12.660 0.143   -1.203 N1  93P 63  
93P O1  O18 O 0 1 N N N 13.003 4.197  7.795  -13.961 -0.566  0.448  O1  93P 64  
93P C2  C34 C 0 1 Y N N 14.683 -1.689 12.038 -11.946 -7.063  2.201  C2  93P 65  
93P O3  O19 O 0 1 N N N 15.468 7.526  10.551 -14.877 0.680   -2.494 O3  93P 66  
93P O4  O20 O 0 1 N N N 16.148 5.503  11.116 -15.105 2.803   -1.927 O4  93P 67  
93P C8  C35 C 0 1 N N S 14.230 5.667  9.753  -13.179 1.508   -1.086 C8  93P 68  
93P C11 C36 C 0 1 N N N 10.759 6.935  10.823 -9.857  3.446   -1.264 C11 93P 69  
93P C12 C37 C 0 1 N N N 9.786  7.993  10.370 -8.613  3.408   -0.375 C12 93P 70  
93P H1  H1  H 0 1 N N N 13.537 -3.036 13.239 -10.595 -8.653  2.668  H1  93P 71  
93P H2  H2  H 0 1 N N N 16.606 -0.716 9.974  -14.662 -5.278  1.413  H2  93P 72  
93P H3  H3  H 0 1 N N N 16.773 0.754  10.992 -13.381 -4.892  2.587  H3  93P 73  
93P H4  H4  H 0 1 N N N 13.129 1.618  8.629  -12.790 -2.611  -1.506 H4  93P 74  
93P H5  H5  H 0 1 N N N 14.335 1.939  7.336  -11.509 -2.225  -0.331 H5  93P 75  
93P H6  H6  H 0 1 N N N 12.333 4.897  10.368 -12.559 3.502   -1.616 H6  93P 76  
93P H7  H7  H 0 1 N N N 13.194 5.865  11.613 -11.867 2.221   -2.639 H7  93P 77  
93P H8  H8  H 0 1 N N N 12.634 7.906  10.525 -11.169 2.733   0.288  H8  93P 78  
93P H9  H9  H 0 1 N N N 11.996 7.035  9.089  -10.476 1.452   -0.735 H9  93P 79  
93P H10 H10 H 0 1 N N N 17.580 -0.263 12.969 -14.533 -7.282  0.047  H10 93P 80  
93P H11 H11 H 0 1 N N N 17.135 -1.600 14.982 -13.657 -9.574  -0.154 H11 93P 81  
93P H12 H12 H 0 1 N N N 5.318  14.649 16.394 2.741   7.098   3.835  H12 93P 82  
93P H13 H13 H 0 1 N N N 4.119  13.243 17.808 4.385   8.081   1.653  H13 93P 83  
93P H14 H14 H 0 1 N N N 7.316  12.910 14.568 4.714   5.527   4.392  H14 93P 84  
93P H15 H15 H 0 1 N N N 6.508  13.333 13.020 5.419   4.550   3.081  H15 93P 85  
93P H16 H16 H 0 1 N N N 6.828  14.608 14.244 5.646   6.315   3.096  H16 93P 86  
93P H17 H17 H 0 1 N N N 5.505  11.148 14.946 1.805   4.638   2.240  H17 93P 87  
93P H18 H18 H 0 1 N N N 3.780  11.643 14.890 3.143   3.609   2.805  H18 93P 88  
93P H19 H19 H 0 1 N N N 4.762  11.641 13.387 2.352   4.738   3.931  H19 93P 89  
93P H20 H20 H 0 1 N N N 8.964  7.940  13.677 -6.342  4.644   1.164  H20 93P 90  
93P H21 H21 H 0 1 N N N 9.848  9.193  12.740 -5.649  3.363   0.140  H21 93P 91  
93P H22 H22 H 0 1 N N N 7.856  10.611 12.707 -4.525  5.081   -1.250 H22 93P 92  
93P H23 H23 H 0 1 N N N 6.917  9.345  13.569 -5.218  6.362   -0.227 H23 93P 93  
93P H24 H24 H 0 1 N N N 9.086  11.019 14.697 -3.822  4.554   1.434  H24 93P 94  
93P H25 H25 H 0 1 N N N 9.197  9.917  17.603 -1.826  6.009   2.513  H25 93P 95  
93P H26 H26 H 0 1 N N N 9.032  11.502 16.775 -1.133  4.727   1.490  H26 93P 96  
93P H27 H27 H 0 1 N N N 7.005  10.091 18.551 -0.009  6.445   0.099  H27 93P 97  
93P H28 H28 H 0 1 N N N 7.856  11.643 18.857 -0.701  7.727   1.122  H28 93P 98  
93P H29 H29 H 0 1 N N N 5.433  11.281 17.356 0.695   5.919   2.783  H29 93P 99  
93P H30 H30 H 0 1 N N N -3.697 13.832 11.907 8.641   -3.826  1.274  H30 93P 100 
93P H31 H31 H 0 1 N N N 1.358  19.531 13.441 5.210   0.366   -2.600 H31 93P 101 
93P H32 H32 H 0 1 N N N -0.695 15.644 17.016 8.641   -8.585  2.161  H32 93P 102 
93P H33 H33 H 0 1 N N N -2.815 16.072 13.760 9.088   -4.156  -1.745 H33 93P 103 
93P H34 H34 H 0 1 N N N -5.068 15.589 13.519 10.130  -5.681  -0.181 H34 93P 104 
93P H35 H35 H 0 1 N N N -2.154 17.342 11.841 10.245  -2.112  -1.786 H35 93P 105 
93P H36 H36 H 0 1 N N N -0.876 15.297 10.570 9.083   -1.080  0.686  H36 93P 106 
93P H37 H37 H 0 1 N N N 2.871  17.303 16.179 3.072   3.087   -1.378 H37 93P 107 
93P H38 H38 H 0 1 N N N -0.404 16.237 13.420 9.282   0.076   -1.553 H38 93P 108 
93P H39 H39 H 0 1 N N N 0.678  15.070 12.587 8.028   -1.020  -2.181 H39 93P 109 
93P H40 H40 H 0 1 N N N -2.017 12.062 19.005 4.222   -8.328  -0.714 H40 93P 110 
93P H41 H41 H 0 1 N N N -3.424 11.675 18.273 4.736   -9.710  0.092  H41 93P 111 
93P H42 H42 H 0 1 N N N -3.120 18.447 8.353  12.174  0.351   -0.226 H42 93P 112 
93P H43 H43 H 0 1 N N N -4.206 11.756 13.241 5.842   -3.809  -1.266 H43 93P 113 
93P H44 H44 H 0 1 N N N -5.868 17.616 10.670 14.512  -1.620  0.555  H44 93P 114 
93P H45 H45 H 0 1 N N N 3.182  14.064 14.549 3.087   5.683   0.438  H45 93P 115 
93P H46 H46 H 0 1 N N N 4.076  13.926 12.998 4.714   6.337   0.744  H46 93P 116 
93P H47 H47 H 0 1 N N N 16.029 1.966  9.181  -13.901 -2.714  1.089  H47 93P 117 
93P H48 H48 H 0 1 N N N 15.115 -2.993 15.117 -11.693 -10.262 1.162  H48 93P 118 
93P H49 H49 H 0 1 N N N 15.205 3.784  9.989  -11.986 -0.064  -1.870 H49 93P 119 
93P H50 H50 H 0 1 N N N 13.989 -1.728 11.211 -11.465 -6.357  2.862  H50 93P 120 
93P H51 H51 H 0 1 N N N 16.823 5.986  11.578 -15.915 2.835   -2.454 H51 93P 121 
93P H52 H52 H 0 1 N N N 14.101 6.204  8.802  -13.387 1.729   -0.039 H52 93P 122 
93P H53 H53 H 0 1 N N N 10.321 5.951  10.598 -9.583  3.171   -2.283 H53 93P 123 
93P H54 H54 H 0 1 N N N 10.891 7.037  11.910 -10.276 4.452   -1.260 H54 93P 124 
93P H55 H55 H 0 1 N N N 10.267 8.979  10.451 -8.193  2.402   -0.379 H55 93P 125 
93P H56 H56 H 0 1 N N N 9.514  7.802  9.321  -8.886  3.684   0.644  H56 93P 126 
# 
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 
93P O1  C7  DOUB N N 1   
93P C6  C7  SING N N 2   
93P C6  N   SING N N 3   
93P C7  N1  SING N N 4   
93P O9A P3B DOUB N N 5   
93P N   C5  SING N N 6   
93P O7A P3B SING N N 7   
93P N1  C8  SING N N 8   
93P C8  C15 SING N N 9   
93P C8  C9  SING N N 10  
93P P3B O3B SING N N 11  
93P P3B O8A SING N N 12  
93P C5  O   DOUB N N 13  
93P C5  C4  SING N N 14  
93P C10 C9  SING N N 15  
93P C10 C11 SING N N 16  
93P C12 C11 SING N N 17  
93P C12 S1P SING N N 18  
93P O3B C3B SING N N 19  
93P C15 O3  DOUB N N 20  
93P C15 O4  SING N N 21  
93P C4  C3  SING N N 22  
93P S1P C2P SING N N 23  
93P O2A P1A DOUB N N 24  
93P C4B C3B SING N N 25  
93P C4B O4B SING N N 26  
93P C4B C5B SING N N 27  
93P C3B C2B SING N N 28  
93P O5B C5B SING N N 29  
93P O5B P1A SING N N 30  
93P C3  C2  DOUB Y N 31  
93P C3  C16 SING Y N 32  
93P C2  C1  SING Y N 33  
93P O4B C1B SING N N 34  
93P P1A O3A SING N N 35  
93P P1A O1A SING N N 36  
93P C1B C2B SING N N 37  
93P C1B N9A SING N N 38  
93P O2B C2B SING N N 39  
93P C2P C3P SING N N 40  
93P C16 C17 DOUB Y N 41  
93P O3A P2A SING N N 42  
93P C1  C   DOUB Y N 43  
93P C3P N4P SING N N 44  
93P N9A C8A SING Y N 45  
93P N9A C4A SING Y N 46  
93P C8A N7A DOUB Y N 47  
93P CCP O6A SING N N 48  
93P CCP CBP SING N N 49  
93P CDP CBP SING N N 50  
93P C17 C   SING Y N 51  
93P O6A P2A SING N N 52  
93P O5A P2A DOUB N N 53  
93P P2A O4A SING N N 54  
93P CEP CBP SING N N 55  
93P N4P C5P SING N N 56  
93P CBP CAP SING N N 57  
93P C4A N3A DOUB Y N 58  
93P C4A C5A SING Y N 59  
93P N7A C5A SING Y N 60  
93P N3A C2A SING Y N 61  
93P C5P O5P DOUB N N 62  
93P C5P C6P SING N N 63  
93P C5A C6A DOUB Y N 64  
93P CAP OAP SING N N 65  
93P CAP C9P SING N N 66  
93P C2A N1A DOUB Y N 67  
93P C9P O9P DOUB N N 68  
93P C9P N8P SING N N 69  
93P C6P C7P SING N N 70  
93P C6A N1A SING Y N 71  
93P C6A N6A SING N N 72  
93P N8P C7P SING N N 73  
93P C1  H1  SING N N 74  
93P C4  H2  SING N N 75  
93P C4  H3  SING N N 76  
93P C6  H4  SING N N 77  
93P C6  H5  SING N N 78  
93P C9  H6  SING N N 79  
93P C9  H7  SING N N 80  
93P C10 H8  SING N N 81  
93P C10 H9  SING N N 82  
93P C16 H10 SING N N 83  
93P C17 H11 SING N N 84  
93P CAP H12 SING N N 85  
93P OAP H13 SING N N 86  
93P CDP H14 SING N N 87  
93P CDP H15 SING N N 88  
93P CDP H16 SING N N 89  
93P CEP H17 SING N N 90  
93P CEP H18 SING N N 91  
93P CEP H19 SING N N 92  
93P C2P H20 SING N N 93  
93P C2P H21 SING N N 94  
93P C3P H22 SING N N 95  
93P C3P H23 SING N N 96  
93P N4P H24 SING N N 97  
93P C6P H25 SING N N 98  
93P C6P H26 SING N N 99  
93P C7P H27 SING N N 100 
93P C7P H28 SING N N 101 
93P N8P H29 SING N N 102 
93P C1B H30 SING N N 103 
93P O1A H31 SING N N 104 
93P C2A H32 SING N N 105 
93P C2B H33 SING N N 106 
93P O2B H34 SING N N 107 
93P C3B H35 SING N N 108 
93P C4B H36 SING N N 109 
93P O4A H37 SING N N 110 
93P C5B H38 SING N N 111 
93P C5B H39 SING N N 112 
93P N6A H40 SING N N 113 
93P N6A H41 SING N N 114 
93P O7A H42 SING N N 115 
93P C8A H43 SING N N 116 
93P O8A H44 SING N N 117 
93P CCP H45 SING N N 118 
93P CCP H46 SING N N 119 
93P N   H47 SING N N 120 
93P C   H48 SING N N 121 
93P N1  H49 SING N N 122 
93P C2  H50 SING N N 123 
93P O4  H51 SING N N 124 
93P C8  H52 SING N N 125 
93P C11 H53 SING N N 126 
93P C11 H54 SING N N 127 
93P C12 H55 SING N N 128 
93P C12 H56 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 
93P SMILES           ACDLabs              12.01 "c1cccc(c1)CC(=O)NCC(NC(CCCCSCCNC(=O)CCNC(C(O)C(C)(C)COP(O)(OP(O)(=O)OCC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)OP(O)(O)=O)=O)=O)C(=O)O)=O" 
93P InChI            InChI                1.03  
;InChI=1S/C37H56N9O20P3S/c1-37(2,19-63-69(60,61)66-68(58,59)62-18-24-30(65-67(55,56)57)29(50)35(64-24)46-21-44-28-32(38)42-20-43-33(28)46)31(51)34(52)40-12-11-25(47)39-13-15-70-14-7-6-10-23(36(53)54)45-27(49)17-41-26(48)16-22-8-4-3-5-9-22/h3-5,8-9,20-21,23-24,29-31,35,50-51H,6-7,10-19H2,1-2H3,(H,39,47)(H,40,52)(H,41,48)(H,45,49)(H,53,54)(H,58,59)(H,60,61)(H2,38,42,43)(H2,55,56,57)/t23-,24+,29+,30+,31-,35+/m0/s1
;
93P InChIKey         InChI                1.03  OMXLQYGFXWCBIK-IRRLZKHESA-N 
93P SMILES_CANONICAL CACTVS               3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCCCC[C@H](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O" 
93P SMILES           CACTVS               3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCCCC[CH](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O" 
93P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)O" 
93P SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCCCC(C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)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 
93P "SYSTEMATIC NAME" ACDLabs              12.01 
;(3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)
;
93P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;(2~{S})-6-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-[2-(2-phenylethanoylamino)ethanoylamino]hexanoic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
93P "Create component" 2017-04-03 RCSB 
93P "Initial release"  2017-07-26 RCSB 
# 
