data_NHQ
# 
_chem_comp.id                                    NHQ 
_chem_comp.name                                  
"(3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-THIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H62 N11 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N1-ACETYLSPERMINE-S-COA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1009.895 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NHQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
NHQ N6A  N6A  N 0 1 N N N 1.801  17.523 7.136   -8.890  -2.917 0.496  N6A  NHQ 1   
NHQ C6A  C6A  C 0 1 Y N N 2.237  18.558 7.854   -9.106  -3.048 -0.887 C6A  NHQ 2   
NHQ N1A  N1A  N 0 1 Y N N 3.144  19.412 7.336   -10.032 -3.920 -1.353 N1A  NHQ 3   
NHQ C2A  C2A  C 0 1 Y N N 3.585  20.449 8.047   -10.195 -4.002 -2.695 C2A  NHQ 4   
NHQ N3A  N3A  N 0 1 Y N N 3.159  20.682 9.284   -9.551  -3.322 -3.669 N3A  NHQ 5   
NHQ C4A  C4A  C 0 1 Y N N 2.253  19.864 9.854   -8.653  -2.479 -3.138 C4A  NHQ 6   
NHQ C5A  C5A  C 0 1 Y N N 1.763  18.775 9.150   -8.376  -2.287 -1.794 C5A  NHQ 7   
NHQ N9A  N9A  N 0 1 Y N N 1.660  19.854 11.043  -7.816  -1.627 -3.803 N9A  NHQ 8   
NHQ N7A  N7A  N 0 1 Y N N 0.891  18.142 9.940   -7.394  -1.342 -1.631 N7A  NHQ 9   
NHQ C8A  C8A  C 0 1 Y N N 0.829  18.803 11.095  -7.080  -0.967 -2.853 C8A  NHQ 10  
NHQ CEM  CEM  C 0 1 N N N 0.579  14.719 -7.483  -12.144 4.018  -2.638 CEM  NHQ 11  
NHQ CBM  CBM  C 0 1 N N N 3.066  14.802 -4.862  -14.110 7.215  -3.692 CBM  NHQ 12  
NHQ CCM  CCM  C 0 1 N N N 2.455  15.564 -6.030  -13.853 5.743  -3.393 CCM  NHQ 13  
NHQ CDM  CDM  C 0 1 N N N 2.088  14.651 -7.192  -12.406 5.487  -2.957 CDM  NHQ 14  
NHQ C9M  C9M  C 0 1 N N N 0.189  16.089 -9.438  -10.551 2.365  -1.937 C9M  NHQ 15  
NHQ C8M  C8M  C 0 1 N N N -0.708 17.224 -9.942  -9.118  2.092  -1.485 C8M  NHQ 16  
NHQ C7M  C7M  C 0 1 N N N 0.038  18.555 -10.004 -8.703  2.879  -0.243 C7M  NHQ 17  
NHQ C3M  C3M  C 0 1 N N N 2.758  14.452 -2.497  -13.447 9.111  -5.006 C3M  NHQ 18  
NHQ C4M  C4M  C 0 1 N N N 2.902  15.288 -1.234  -12.531 9.656  -6.100 C4M  NHQ 19  
NHQ C5M  C5M  C 0 1 N N N 1.870  14.901 -0.187  -11.044 9.550  -5.768 C5M  NHQ 20  
NHQ C1M  C1M  C 0 1 N N N 2.371  14.881 2.244   -10.282 11.625 -4.624 C1M  NHQ 21  
NHQ O1M  O1M  O 0 1 N N N 2.914  14.384 3.225   -10.184 12.310 -5.641 O1M  NHQ 22  
NHQ CP   CP   C 0 1 N N N 1.587  16.032 2.423   -9.943  12.176 -3.259 CP   NHQ 23  
NHQ P3X  P3X  P 0 1 N N N 1.281  24.349 15.055  -9.346  2.531  -6.815 P3X  NHQ 24  
NHQ O7A  O7A  O 0 1 N N N 2.568  25.335 15.050  -9.168  3.202  -5.355 O7A  NHQ 25  
NHQ O8A  O8A  O 0 1 N N N -0.068 25.069 14.511  -10.421 1.351  -6.555 O8A  NHQ 26  
NHQ O9A  O9A  O 0 1 N N N 1.085  23.661 16.359  -9.703  3.482  -7.919 O9A  NHQ 27  
NHQ O3X  O3X  O 0 1 N N N 1.626  23.175 13.982  -7.972  1.712  -7.033 O3X  NHQ 28  
NHQ S1   S1   S 0 1 N N N 1.316  16.839 3.988   -8.182  11.917 -2.943 S1   NHQ 29  
NHQ N4   N4   N 0 1 N N N 0.421  20.793 3.528   -6.131  11.349 -0.570 N4   NHQ 30  
NHQ C5   C5   C 0 1 N N N -0.424 21.808 3.280   -5.415  10.708 -1.571 C5   NHQ 31  
NHQ O5   O5   O 0 1 N N N -0.089 22.990 3.386   -5.174  11.177 -2.680 O5   NHQ 32  
NHQ C6   C6   C 0 1 N N N -1.858 21.458 2.855   -4.950  9.332  -1.131 C6   NHQ 33  
NHQ C7   C7   C 0 1 N N N -2.847 22.432 3.524   -4.161  8.610  -2.215 C7   NHQ 34  
NHQ N8   N8   N 0 1 N N N -2.788 22.251 4.986   -3.761  7.305  -1.742 N8   NHQ 35  
NHQ C9   C9   C 0 1 N N N -3.544 21.342 5.611   -2.567  7.075  -1.078 C9   NHQ 36  
NHQ O9   O9   O 0 1 N N N -4.340 20.613 5.021   -1.727  7.937  -0.822 O9   NHQ 37  
NHQ C13  C13  C 0 1 N N N -2.444 18.889 6.869   -1.462  3.322  -1.269 C13  NHQ 38  
NHQ C11  C11  C 0 1 N N N -2.240 20.248 7.557   -1.587  4.779  -1.773 C11  NHQ 39  
NHQ C14  C14  C 0 1 N N N -0.857 20.806 7.158   -0.158  5.328  -1.961 C14  NHQ 40  
NHQ C12  C12  C 0 1 N N N -2.229 20.030 9.090   -2.328  4.775  -3.132 C12  NHQ 41  
NHQ P1A  P1A  P 0 1 N N R -2.862 19.487 13.611  -3.812  2.996  -6.942 P1A  NHQ 42  
NHQ O2A  O2A  O 0 1 N N N -2.640 18.076 14.020  -2.529  2.076  -7.296 O2A  NHQ 43  
NHQ O1A  O1A  O 0 1 N N N -4.056 20.202 14.131  -3.962  4.210  -7.813 O1A  NHQ 44  
NHQ O3A  O3A  O 0 1 N N N -2.830 19.560 11.993  -3.609  3.327  -5.373 O3A  NHQ 45  
NHQ O5X  O5X  O 0 1 N N N -1.558 20.413 13.891  -5.066  1.973  -6.983 O5X  NHQ 46  
NHQ C4X  C4X  C 0 1 N N R 0.864  20.857 14.248  -6.331  0.022  -6.428 C4X  NHQ 47  
NHQ O4X  O4X  O 0 1 N N N 1.866  20.195 13.430  -6.345  -1.156 -5.606 O4X  NHQ 48  
NHQ C1X  C1X  C 0 1 N N R 1.896  20.855 12.118  -7.714  -1.447 -5.252 C1X  NHQ 49  
NHQ C2X  C2X  C 0 1 N N R 0.785  21.920 12.104  -8.583  -0.309 -5.791 C2X  NHQ 50  
NHQ O2X  O2X  O 0 1 N N N 1.203  23.103 11.397  -9.197  -0.724 -7.010 O2X  NHQ 51  
NHQ C3X  C3X  C 0 1 N N S 0.614  22.230 13.587  -7.575  0.799  -6.033 C3X  NHQ 52  
NHQ C5X  C5X  C 0 1 N N N -0.347 19.911 14.490  -5.041  0.791  -6.202 C5X  NHQ 53  
NHQ P2A  P2A  P 0 1 N N S -4.079 19.957 11.031  -4.554  4.113  -4.324 P2A  NHQ 54  
NHQ O4A  O4A  O 0 1 N N N -5.271 19.163 11.392  -4.562  5.624  -4.902 O4A  NHQ 55  
NHQ O5A  O5A  O 0 1 N N N -4.204 21.428 10.986  -5.912  3.503  -4.127 O5A  NHQ 56  
NHQ O6A  O6A  O 0 1 N N N -3.452 19.463 9.610   -3.627  4.205  -3.006 O6A  NHQ 57  
NHQ C10  C10  C 0 1 N N R -3.364 21.245 7.149   -2.368  5.607  -0.709 C10  NHQ 58  
NHQ O10  O10  O 0 1 N N N -3.117 22.550 7.712   -1.656  5.594  0.525  O10  NHQ 59  
NHQ C3   C3   C 0 1 N N N 0.116  19.352 3.429   -6.686  12.673 -0.727 C3   NHQ 60  
NHQ C2   C2   C 0 1 N N N 1.448  18.595 3.455   -8.102  12.663 -1.286 C2   NHQ 61  
NHQ N53  N53  N 0 1 N N N -0.679 19.555 -9.198  -7.362  2.579  0.178  N53  NHQ 62  
NHQ N52  N52  N 0 1 N N N 0.169  16.052 -7.963  -10.782 3.777  -2.249 N52  NHQ 63  
NHQ N51  N51  N 0 1 N N N 2.510  15.358 -3.623  -13.230 7.714  -4.749 N51  NHQ 64  
NHQ N50  N50  N 0 1 N N N 2.513  14.353 1.024   -10.684 10.300 -4.587 N50  NHQ 65  
NHQ H6A1 1H6A H 0 0 N N N 2.610  16.983 6.827   -8.010  -3.196 0.886  H6A1 NHQ 66  
NHQ H6A2 2H6A H 0 0 N N N 1.115  16.877 7.528   -9.649  -2.638 1.089  H6A2 NHQ 67  
NHQ H2A  H2A  H 0 1 N N N 4.324  21.134 7.599   -10.943 -4.710 -3.033 H2A  NHQ 68  
NHQ H8A  H8A  H 0 1 N N N 0.194  18.526 11.953  -6.334  -0.227 -3.113 H8A  NHQ 69  
NHQ H1X  H1X  H 0 1 N N N 2.889  21.329 11.940  -7.981  -2.419 -5.681 H1X  NHQ 70  
NHQ HEM1 1HEM H 0 0 N N N -0.019 14.407 -6.595  -12.338 3.403  -3.522 HEM1 NHQ 71  
NHQ HEM2 2HEM H 0 0 N N N 0.268  13.919 -8.195  -12.791 3.665  -1.829 HEM2 NHQ 72  
NHQ HDM1 1HDM H 0 0 N N N 2.694  14.875 -8.101  -12.167 6.102  -2.081 HDM1 NHQ 73  
NHQ HDM2 2HDM H 0 0 N N N 2.428  13.604 -7.018  -11.729 5.795  -3.763 HDM2 NHQ 74  
NHQ H52  H52  H 0 1 N N N 0.736  16.795 -7.555  -10.143 4.048  -3.006 H52  NHQ 75  
NHQ HBM1 1HBM H 0 0 N N N 4.181  14.809 -4.877  -15.147 7.381  -4.002 HBM1 NHQ 76  
NHQ HBM2 2HBM H 0 0 N N N 2.924  13.699 -4.943  -13.924 7.817  -2.796 HBM2 NHQ 77  
NHQ HCM1 1HCM H 0 0 N N N 1.577  16.167 -5.701  -14.070 5.157  -4.293 HCM1 NHQ 78  
NHQ HCM2 2HCM H 0 0 N N N 3.125  16.390 -6.365  -14.543 5.409  -2.610 HCM2 NHQ 79  
NHQ H51  H51  H 0 1 N N N 1.519  15.582 -3.719  -13.404 7.166  -5.599 H51  NHQ 80  
NHQ H9M1 1H9M H 0 0 N N N -0.088 15.106 -9.885  -11.251 2.098  -1.140 H9M1 NHQ 81  
NHQ H9M2 2H9M H 0 0 N N N 1.226  16.164 -9.841  -10.809 1.780  -2.825 H9M2 NHQ 82  
NHQ H8M1 1H8M H 0 0 N N N -1.637 17.308 -9.331  -9.002  1.022  -1.275 H8M1 NHQ 83  
NHQ H8M2 2H8M H 0 0 N N N -1.168 16.971 -10.926 -8.438  2.334  -2.311 H8M2 NHQ 84  
NHQ H7M1 1H7M H 0 0 N N N 0.203  18.898 -11.052 -8.768  3.958  -0.412 H7M1 NHQ 85  
NHQ H7M2 2H7M H 0 0 N N N 1.106  18.455 -9.700  -9.362  2.627  0.595  H7M2 NHQ 86  
NHQ H531 1H53 H 0 0 N N N -0.830 19.242 -8.239  -6.999  3.013  1.012  H531 NHQ 87  
NHQ H532 2H53 H 0 0 N N N -0.181 20.444 -9.239  -6.739  2.111  -0.462 H532 NHQ 88  
NHQ H3M1 1H3M H 0 0 N N N 3.632  13.781 -2.670  -14.494 9.219  -5.309 H3M1 NHQ 89  
NHQ H3M2 2H3M H 0 0 N N N 1.977  13.662 -2.402  -13.311 9.650  -4.063 H3M2 NHQ 90  
NHQ H4M1 1H4M H 0 0 N N N 2.863  16.379 -1.461  -12.721 9.115  -7.035 H4M1 NHQ 91  
NHQ H4M2 2H4M H 0 0 N N N 3.938  15.233 -0.825  -12.788 10.708 -6.279 H4M2 NHQ 92  
NHQ H5M1 1H5M H 0 0 N N N 1.111  14.197 -0.601  -10.743 8.510  -5.609 H5M1 NHQ 93  
NHQ H5M2 2H5M H 0 0 N N N 1.196  15.755 0.058   -10.449 9.952  -6.594 H5M2 NHQ 94  
NHQ H50  H50  H 0 1 N N N 3.114  13.529 1.017   -10.715 9.811  -3.697 H50  NHQ 95  
NHQ HPC1 1HPC H 0 0 N N N 0.581  15.808 1.997   -10.528 11.694 -2.471 HPC1 NHQ 96  
NHQ HPC2 2HPC H 0 0 N N N 1.984  16.805 1.725   -10.170 13.246 -3.244 HPC2 NHQ 97  
NHQ H7A  H7A  H 0 1 N N N 3.358  24.914 15.368  -9.863  3.810  -5.025 H7A  NHQ 98  
NHQ HA   HA   H 0 1 N N N -0.822 24.491 14.514  -11.371 1.583  -6.482 HA   NHQ 99  
NHQ H3X  H3X  H 0 1 N N N -0.373 22.671 13.860  -7.400  1.346  -5.099 H3X  NHQ 100 
NHQ H2C1 1H2C H 0 0 N N N 1.953  18.663 2.463   -8.779  12.111 -0.625 H2C1 NHQ 101 
NHQ H2C2 2H2C H 0 0 N N N 2.191  19.137 4.085   -8.471  13.690 -1.367 H2C2 NHQ 102 
NHQ H4   H4   H 0 1 N N N 1.341  21.134 3.806   -6.271  10.865 0.313  H4   NHQ 103 
NHQ H3C1 1H3C H 0 0 N N N -0.597 19.004 4.213   -6.692  13.129 0.268  H3C1 NHQ 104 
NHQ H3C2 2H3C H 0 0 N N N -0.509 19.100 2.541   -6.002  13.253 -1.356 H3C2 NHQ 105 
NHQ H6C1 1H6C H 0 0 N N N -2.111 20.392 3.064   -4.333  9.447  -0.231 H6C1 NHQ 106 
NHQ H6C2 2H6C H 0 0 N N N -1.975 21.435 1.746   -5.832  8.742  -0.852 H6C2 NHQ 107 
NHQ H7C1 1H7C H 0 0 N N N -3.883 22.325 3.125   -3.269  9.184  -2.489 H7C1 NHQ 108 
NHQ H7C2 2H7C H 0 0 N N N -2.671 23.490 3.220   -4.766  8.497  -3.121 H7C2 NHQ 109 
NHQ H8   H8   H 0 1 N N N -2.184 22.791 5.606   -4.382  6.525  -1.935 H8   NHQ 110 
NHQ H10  H10  H 0 1 N N N -4.318 20.844 7.565   -3.346  5.146  -0.523 H10  NHQ 111 
NHQ H131 1H13 H 0 0 N N N -2.522 18.994 5.762   -0.989  3.288  -0.280 H131 NHQ 112 
NHQ H132 2H13 H 0 0 N N N -3.459 18.472 7.069   -0.852  2.711  -1.943 H132 NHQ 113 
NHQ H133 3H13 H 0 0 N N N -1.639 18.175 7.161   -2.443  2.840  -1.186 H133 NHQ 114 
NHQ H141 1H14 H 0 0 N N N -0.682 21.824 7.578   0.445   4.669  -2.596 H141 NHQ 115 
NHQ H142 2H14 H 0 0 N N N -0.810 21.065 6.074   0.359   5.416  -0.999 H142 NHQ 116 
NHQ H143 3H14 H 0 0 N N N -0.052 20.092 7.450   -0.164  6.314  -2.436 H143 NHQ 117 
NHQ H121 1H12 H 0 0 N N N -1.981 20.980 9.619   -1.782  4.185  -3.875 H121 NHQ 118 
NHQ H122 2H12 H 0 0 N N N -1.351 19.412 9.392   -2.446  5.792  -3.521 H122 NHQ 119 
NHQ HB   HB   H 0 1 N N N -1.877 17.619 13.688  -2.349  1.853  -8.234 HB   NHQ 120 
NHQ H5X1 1H5X H 0 0 N N N -0.125 18.875 14.143  -4.178  0.189  -6.502 H5X1 NHQ 121 
NHQ H5X2 2H5X H 0 0 N N N -0.489 19.708 15.577  -4.937  1.066  -5.149 H5X2 NHQ 122 
NHQ H4X  H4X  H 0 1 N N N 1.178  21.076 15.295  -6.374  -0.290 -7.478 H4X  NHQ 123 
NHQ H2X  H2X  H 0 1 N N N -0.146 21.576 11.596  -9.388  -0.006 -5.116 H2X  NHQ 124 
NHQ HC   HC   H 0 1 N N N 0.517  23.760 11.388  -10.066 -1.099 -6.783 HC   NHQ 125 
NHQ H4A  H4A  H 0 1 N N N -5.637 19.451 12.220  -5.148  6.290  -4.484 H4A  NHQ 126 
NHQ HD   HD   H 0 1 N N N -3.007 22.491 8.654   -0.950  6.253  0.444  HD   NHQ 127 
# 
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 
NHQ N6A C6A  SING N N 1   
NHQ N6A H6A1 SING N N 2   
NHQ N6A H6A2 SING N N 3   
NHQ C6A N1A  SING Y N 4   
NHQ C6A C5A  DOUB Y N 5   
NHQ N1A C2A  DOUB Y N 6   
NHQ C2A N3A  SING Y N 7   
NHQ C2A H2A  SING N N 8   
NHQ N3A C4A  DOUB Y N 9   
NHQ C4A C5A  SING Y N 10  
NHQ C4A N9A  SING Y N 11  
NHQ C5A N7A  SING Y N 12  
NHQ N9A C8A  SING Y N 13  
NHQ N9A C1X  SING N N 14  
NHQ N7A C8A  DOUB Y N 15  
NHQ C8A H8A  SING N N 16  
NHQ CEM CDM  SING N N 17  
NHQ CEM N52  SING N N 18  
NHQ CEM HEM1 SING N N 19  
NHQ CEM HEM2 SING N N 20  
NHQ CBM CCM  SING N N 21  
NHQ CBM N51  SING N N 22  
NHQ CBM HBM1 SING N N 23  
NHQ CBM HBM2 SING N N 24  
NHQ CCM CDM  SING N N 25  
NHQ CCM HCM1 SING N N 26  
NHQ CCM HCM2 SING N N 27  
NHQ CDM HDM1 SING N N 28  
NHQ CDM HDM2 SING N N 29  
NHQ C9M C8M  SING N N 30  
NHQ C9M N52  SING N N 31  
NHQ C9M H9M1 SING N N 32  
NHQ C9M H9M2 SING N N 33  
NHQ C8M C7M  SING N N 34  
NHQ C8M H8M1 SING N N 35  
NHQ C8M H8M2 SING N N 36  
NHQ C7M N53  SING N N 37  
NHQ C7M H7M1 SING N N 38  
NHQ C7M H7M2 SING N N 39  
NHQ C3M C4M  SING N N 40  
NHQ C3M N51  SING N N 41  
NHQ C3M H3M1 SING N N 42  
NHQ C3M H3M2 SING N N 43  
NHQ C4M C5M  SING N N 44  
NHQ C4M H4M1 SING N N 45  
NHQ C4M H4M2 SING N N 46  
NHQ C5M N50  SING N N 47  
NHQ C5M H5M1 SING N N 48  
NHQ C5M H5M2 SING N N 49  
NHQ C1M O1M  DOUB N N 50  
NHQ C1M CP   SING N N 51  
NHQ C1M N50  SING N N 52  
NHQ CP  S1   SING N N 53  
NHQ CP  HPC1 SING N N 54  
NHQ CP  HPC2 SING N N 55  
NHQ P3X O7A  SING N N 56  
NHQ P3X O8A  SING N N 57  
NHQ P3X O9A  DOUB N N 58  
NHQ P3X O3X  SING N N 59  
NHQ O7A H7A  SING N N 60  
NHQ O8A HA   SING N N 61  
NHQ O3X C3X  SING N N 62  
NHQ S1  C2   SING N N 63  
NHQ N4  C5   SING N N 64  
NHQ N4  C3   SING N N 65  
NHQ N4  H4   SING N N 66  
NHQ C5  O5   DOUB N N 67  
NHQ C5  C6   SING N N 68  
NHQ C6  C7   SING N N 69  
NHQ C6  H6C1 SING N N 70  
NHQ C6  H6C2 SING N N 71  
NHQ C7  N8   SING N N 72  
NHQ C7  H7C1 SING N N 73  
NHQ C7  H7C2 SING N N 74  
NHQ N8  C9   SING N N 75  
NHQ N8  H8   SING N N 76  
NHQ C9  O9   DOUB N N 77  
NHQ C9  C10  SING N N 78  
NHQ C13 C11  SING N N 79  
NHQ C13 H131 SING N N 80  
NHQ C13 H132 SING N N 81  
NHQ C13 H133 SING N N 82  
NHQ C11 C14  SING N N 83  
NHQ C11 C12  SING N N 84  
NHQ C11 C10  SING N N 85  
NHQ C14 H141 SING N N 86  
NHQ C14 H142 SING N N 87  
NHQ C14 H143 SING N N 88  
NHQ C12 O6A  SING N N 89  
NHQ C12 H121 SING N N 90  
NHQ C12 H122 SING N N 91  
NHQ P1A O2A  SING N N 92  
NHQ P1A O1A  DOUB N N 93  
NHQ P1A O3A  SING N N 94  
NHQ P1A O5X  SING N N 95  
NHQ O2A HB   SING N N 96  
NHQ O3A P2A  SING N N 97  
NHQ O5X C5X  SING N N 98  
NHQ C4X O4X  SING N N 99  
NHQ C4X C3X  SING N N 100 
NHQ C4X C5X  SING N N 101 
NHQ C4X H4X  SING N N 102 
NHQ O4X C1X  SING N N 103 
NHQ C1X C2X  SING N N 104 
NHQ C1X H1X  SING N N 105 
NHQ C2X O2X  SING N N 106 
NHQ C2X C3X  SING N N 107 
NHQ C2X H2X  SING N N 108 
NHQ O2X HC   SING N N 109 
NHQ C3X H3X  SING N N 110 
NHQ C5X H5X1 SING N N 111 
NHQ C5X H5X2 SING N N 112 
NHQ P2A O4A  SING N N 113 
NHQ P2A O5A  DOUB N N 114 
NHQ P2A O6A  SING N N 115 
NHQ O4A H4A  SING N N 116 
NHQ C10 O10  SING N N 117 
NHQ C10 H10  SING N N 118 
NHQ O10 HD   SING N N 119 
NHQ C3  C2   SING N N 120 
NHQ C3  H3C1 SING N N 121 
NHQ C3  H3C2 SING N N 122 
NHQ C2  H2C1 SING N N 123 
NHQ C2  H2C2 SING N N 124 
NHQ N53 H531 SING N N 125 
NHQ N53 H532 SING N N 126 
NHQ N52 H52  SING N N 127 
NHQ N51 H51  SING N N 128 
NHQ N50 H50  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 
NHQ SMILES           ACDLabs              10.04 O=C(NCCCNCCCCNCCCN)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 
NHQ InChI            InChI                1.02b 
;InChI=1/C33H62N11O17P3S/c1-33(2,28(48)31(49)40-14-7-23(45)39-15-16-65-18-24(46)38-13-6-12-37-10-4-3-9-36-11-5-8-34)19-58-64(55,56)61-63(53,54)57-17-22-27(60-62(50,51)52)26(47)32(59-22)44-21-43-25-29(35)41-20-42-30(25)44/h20-22,26-28,32,36-37,47-48H,3-19,34H2,1-2H3,(H,38,46)(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,35,41,42)(H2,50,51,52)/t22-,26-,27-,28+,32-/m1/s1/f/h38-40,50-51,53,55H,35H2
;
NHQ InChIKey         InChI                1.02b BNNJEDLSMFSIRT-CONPMUGBDW 
NHQ SMILES_CANONICAL CACTVS               3.341 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)NCCSCC(=O)NCCCNCCCCNCCCN 
NHQ SMILES           CACTVS               3.341 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)NCCSCC(=O)NCCCNCCCCNCCCN 
NHQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO[P@@](=O)(O)O[P@@](=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)NCCSCC(=O)NCCCNCCCCNCCCN)O 
NHQ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN)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 
NHQ "SYSTEMATIC NAME" ACDLabs              10.04 
"(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" 
NHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[[(3R)-4-[[3-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
;
# 
