data_ADJ
# 
_chem_comp.id                                    ADJ 
_chem_comp.name                                  "NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H44 N11 O21 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         NADP-A 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        999.663 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ADJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_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 
ADJ PB     PB     P 0 1 N N S 18.818 55.156 35.720 -5.133  -1.132 0.883  PB     ADJ 1   
ADJ O1B    O1B    O 0 1 N N N 19.368 54.045 34.961 -6.076  -2.337 1.386  O1B    ADJ 2   
ADJ O2B    O2B    O 0 1 N N N 19.485 56.487 35.621 -4.718  -0.313 2.043  O2B    ADJ 3   
ADJ PA     PA     P 0 1 N N S 16.551 56.335 34.275 -6.889  0.758  0.714  PA     ADJ 4   
ADJ O1A    O1A    O 0 1 N N N 15.409 55.566 33.664 -6.017  1.992  1.272  O1A    ADJ 5   
ADJ O2A    O2A    O 0 1 N N N 16.329 57.439 35.208 -7.457  0.002  1.853  O2A    ADJ 6   
ADJ O3A    O3A    O 0 1 N N N 17.389 55.227 35.040 -5.947  -0.213 -0.159 O3A    ADJ 7   
ADJ "O5'"  "O5'"  O 0 1 N N N 17.529 56.808 33.093 -8.083  1.319  -0.208 "O5'"  ADJ 8   
ADJ "C5'"  "C5'"  C 0 1 N N N 17.842 55.775 32.137 -8.945  2.074  0.647  "C5'"  ADJ 9   
ADJ "C4'"  "C4'"  C 0 1 N N R 16.989 55.827 30.922 -10.108 2.638  -0.172 "C4'"  ADJ 10  
ADJ "O4'"  "O4'"  O 0 1 N N N 17.148 57.073 30.193 -10.944 1.565  -0.637 "O4'"  ADJ 11  
ADJ "C1'"  "C1'"  C 0 1 N N R 17.142 56.804 28.799 -12.300 2.061  -0.648 "C1'"  ADJ 12  
ADJ N9     N9     N 0 1 Y N N 18.434 57.273 28.279 -13.255 0.951  -0.612 N9     ADJ 13  
ADJ C4     C4     C 0 1 Y N N 18.530 58.322 27.382 -14.556 0.986  -1.046 C4     ADJ 14  
ADJ N3     N3     N 0 1 Y N N 17.525 58.973 26.796 -15.336 1.908  -1.601 N3     ADJ 15  
ADJ C2     C2     C 0 1 Y N N 17.983 59.904 25.982 -16.581 1.628  -1.923 C2     ADJ 16  
ADJ N1     N1     N 0 1 Y N N 19.275 60.283 25.761 -17.115 0.437  -1.723 N1     ADJ 17  
ADJ C6     C6     C 0 1 Y N N 20.273 59.638 26.424 -16.410 -0.550 -1.178 C6     ADJ 18  
ADJ N6     N6     N 0 1 N N N 21.529 60.025 26.223 -16.978 -1.795 -0.972 N6     ADJ 19  
ADJ C5     C5     C 0 1 Y N N 19.890 58.574 27.233 -15.076 -0.299 -0.817 C5     ADJ 20  
ADJ N7     N7     N 0 1 Y N N 20.608 57.658 28.004 -14.086 -1.036 -0.258 N7     ADJ 21  
ADJ C8     C8     C 0 1 Y N N 19.708 56.934 28.610 -13.017 -0.304 -0.137 C8     ADJ 22  
ADJ "C2'"  "C2'"  C 0 1 N N R 16.933 55.307 28.637 -12.387 2.902  0.651  "C2'"  ADJ 23  
ADJ "O2'"  "O2'"  O 0 1 N N N 15.559 55.060 28.587 -13.402 3.902  0.544  "O2'"  ADJ 24  
ADJ "C3'"  "C3'"  C 0 1 N N S 17.521 54.770 29.951 -10.978 3.550  0.714  "C3'"  ADJ 25  
ADJ "O3'"  "O3'"  O 0 1 N N N 17.023 53.475 30.325 -11.015 4.879  0.191  "O3'"  ADJ 26  
ADJ N1N    N1N    N 0 1 N N N 17.420 57.308 41.816 1.434   -1.626 0.081  N1N    ADJ 27  
ADJ C6N    C6N    C 0 1 N N N 16.284 57.018 41.277 1.357   -0.847 -1.163 C6N    ADJ 28  
ADJ C5N    C5N    C 0 1 N N N 14.976 57.332 41.843 2.355   0.311  -1.079 C5N    ADJ 29  
ADJ C4N    C4N    C 0 1 N N N 14.965 57.939 43.041 3.704   -0.222 -0.677 C4N    ADJ 30  
ADJ C3N    C3N    C 0 1 N N N 16.214 58.229 43.681 3.852   -1.413 -0.177 C3N    ADJ 31  
ADJ C2N    C2N    C 0 1 N N N 17.394 57.950 42.961 2.706   -2.359 0.034  C2N    ADJ 32  
ADJ C7N    C7N    C 0 1 N N R 16.254 58.888 45.017 5.238   -1.867 0.202  C7N    ADJ 33  
ADJ O7N    O7N    O 0 1 N N N 17.487 59.103 45.335 5.274   -2.171 1.598  O7N    ADJ 34  
ADJ O5R    O5R    O 0 1 N N N 18.468 54.758 37.212 -3.829  -1.738 0.159  O5R    ADJ 35  
ADJ C5R    C5R    C 0 1 N N N 17.956 55.787 38.095 -3.091  -2.442 1.159  C5R    ADJ 36  
ADJ C4R    C4R    C 0 1 N N R 19.073 56.185 38.995 -1.832  -3.046 0.534  C4R    ADJ 37  
ADJ O4R    O4R    O 0 1 N N N 18.636 57.245 39.863 -0.928  -2.000 0.114  O4R    ADJ 38  
ADJ C1R    C1R    C 0 1 N N R 18.663 56.803 41.176 0.366   -2.633 0.015  C1R    ADJ 39  
ADJ C2R    C2R    C 0 1 N N R 18.655 55.225 41.135 0.441   -3.577 1.236  C2R    ADJ 40  
ADJ O2R    O2R    O 0 1 N N N 19.159 54.688 42.367 1.110   -4.793 0.896  O2R    ADJ 41  
ADJ C3R    C3R    C 0 1 N N S 19.572 55.032 39.902 -1.040  -3.853 1.586  C3R    ADJ 42  
ADJ O3R    O3R    O 0 1 N N N 20.954 55.222 40.185 -1.331  -5.247 1.471  O3R    ADJ 43  
ADJ P1     P1     P 0 1 N N R 14.970 60.139 46.621 7.573   -1.543 -0.434 P1     ADJ 44  
ADJ O1P    O1P    O 0 1 N N N 15.698 61.561 46.375 8.124   -2.312 0.868  O1P    ADJ 45  
ADJ O2P    O2P    O 0 1 N N N 15.203 59.041 45.562 6.175   -0.826 -0.083 O2P    ADJ 46  
ADJ O3P    O3P    O 0 1 N N N 15.287 59.570 48.015 7.368   -2.515 -1.531 O3P    ADJ 47  
ADJ O5S    O5S    O 0 1 N N N 13.403 60.398 46.645 8.644   -0.432 -0.895 O5S    ADJ 48  
ADJ C5S    C5S    C 0 1 N N N 12.808 61.161 45.574 9.819   -1.136 -1.304 C5S    ADJ 49  
ADJ C4S    C4S    C 0 1 N N R 11.411 61.619 46.055 10.882  -0.133 -1.756 C4S    ADJ 50  
ADJ O4S    O4S    O 0 1 N N N 10.428 60.593 45.844 11.332  0.663  -0.638 O4S    ADJ 51  
ADJ C1S    C1S    C 0 1 N N R 9.496  60.597 46.945 12.616  1.189  -1.036 C1S    ADJ 52  
ADJ N9X    N9X    N 0 1 Y N N 9.659  59.334 47.647 13.390  1.591  0.141  N9X    ADJ 53  
ADJ C4X    C4X    C 0 1 Y N N 8.807  58.827 48.598 14.427  2.489  0.162  C4X    ADJ 54  
ADJ N3X    N3X    N 0 1 Y N N 7.692  59.448 49.071 15.042  3.234  -0.750 N3X    ADJ 55  
ADJ C2X    C2X    C 0 1 Y N N 7.142  58.684 50.026 16.039  4.024  -0.410 C2X    ADJ 56  
ADJ N1X    N1X    N 0 1 Y N N 7.517  57.481 50.492 16.476  4.118  0.832  N1X    ADJ 57  
ADJ C6X    C6X    C 0 1 Y N N 8.658  56.927 49.992 15.924  3.411  1.812  C6X    ADJ 58  
ADJ N6X    N6X    N 0 1 N N N 9.094  55.739 50.457 16.389  3.518  3.111  N6X    ADJ 59  
ADJ C5X    C5X    C 0 1 Y N N 9.336  57.628 48.984 14.860  2.549  1.498  C5X    ADJ 60  
ADJ N7X    N7X    N 0 1 Y N N 10.489 57.362 48.296 14.072  1.708  2.211  N7X    ADJ 61  
ADJ C8X    C8X    C 0 1 Y N N 10.649 58.412 47.519 13.212  1.142  1.415  C8X    ADJ 62  
ADJ C2S    C2S    C 0 1 N N R 9.843  61.823 47.805 13.315  0.020  -1.766 C2S    ADJ 63  
ADJ O2S    O2S    O 0 1 N N N 9.127  62.958 47.388 14.073  0.497  -2.879 O2S    ADJ 64  
ADJ C3S    C3S    C 0 1 N N S 11.329 61.994 47.516 12.146  -0.872 -2.249 C3S    ADJ 65  
ADJ O3S    O3S    O 0 1 N N N 11.818 63.244 47.794 12.146  -0.969 -3.674 O3S    ADJ 66  
ADJ HOB    HOB    H 0 1 N N N 19.126 57.213 36.117 ?       ?      ?      HOB    ADJ 67  
ADJ HOA    HOA    H 0 1 N N N 17.049 57.924 35.593 ?       ?      ?      HOA    ADJ 68  
ADJ "H5'1" "1H5'" H 0 0 N N N 17.733 54.910 32.561 -9.334  1.427  1.433  "H5'1" ADJ 69  
ADJ "H5'2" "2H5'" H 0 0 N N N 18.771 55.860 31.873 -8.384  2.894  1.095  "H5'2" ADJ 70  
ADJ "H4'"  "H4'"  H 0 1 N N N 16.048 55.664 31.143 -9.724  3.203  -1.021 "H4'"  ADJ 71  
ADJ "H1'"  "H1'"  H 0 1 N N N 16.411 57.293 28.367 -12.473 2.687  -1.523 "H1'"  ADJ 72  
ADJ H2     H2     H 0 1 N N N 17.339 60.364 25.494 -17.190 2.402  -2.369 H2     ADJ 73  
ADJ HN61   1HN6   H 0 0 N N N 21.600 61.025 26.412 -16.454 -2.507 -0.573 HN61   ADJ 74  
ADJ HN62   2HN6   H 0 0 N N N 22.277 59.542 26.720 -17.901 -1.955 -1.225 HN62   ADJ 75  
ADJ H8     H8     H 0 1 N N N 19.918 56.254 29.209 -12.079 -0.641 0.279  H8     ADJ 76  
ADJ "H2'"  "H2'"  H 0 1 N N N 17.401 54.953 27.852 -12.562 2.264  1.517  "H2'"  ADJ 77  
ADJ "HO'2" "2HO'" H 0 0 N N N 15.429 54.255 28.501 -13.405 4.388  1.380  "HO'2" ADJ 78  
ADJ "H3'"  "H3'"  H 0 1 N N N 18.501 54.777 29.927 -10.606 3.554  1.739  "H3'"  ADJ 79  
ADJ "HO'3" "3HO'" H 0 0 N N N 17.303 52.912 29.799 -11.621 5.383  0.752  "HO'3" ADJ 80  
ADJ H6N    H6N    H 0 1 N N N 16.293 55.920 41.086 0.348   -0.452 -1.285 H6N    ADJ 81  
ADJ HC6N   HC6N   H 0 0 N N N 16.299 57.451 40.250 1.608   -1.485 -2.011 HC6N   ADJ 82  
ADJ H5N    H5N    H 0 1 N N N 14.389 57.936 41.113 2.013   1.033  -0.337 H5N    ADJ 83  
ADJ HC5N   HC5N   H 0 0 N N N 14.357 56.406 41.888 2.431   0.797  -2.052 HC5N   ADJ 84  
ADJ H4N    H4N    H 0 1 N N N 14.161 58.168 43.448 4.574   0.404  -0.807 H4N    ADJ 85  
ADJ H2N    H2N    H 0 1 N N N 17.919 58.921 42.804 2.674   -3.081 -0.782 H2N    ADJ 86  
ADJ HC2N   HC2N   H 0 0 N N N 18.081 57.411 43.654 2.850   -2.888 0.975  HC2N   ADJ 87  
ADJ H7N    H7N    H 0 1 N N N 16.040 59.551 45.888 5.498   -2.757 -0.371 H7N    ADJ 88  
ADJ HON7   7HON   H 0 0 N N N 17.833 59.643 44.818 5.039   -1.359 2.067  HON7   ADJ 89  
ADJ H5R1   1H5R   H 0 0 N N N 17.211 55.446 38.613 -3.709  -3.239 1.573  H5R1   ADJ 90  
ADJ H5R2   2H5R   H 0 0 N N N 17.651 56.551 37.580 -2.807  -1.753 1.954  H5R2   ADJ 91  
ADJ H4R    H4R    H 0 1 N N N 19.821 56.508 38.451 -2.096  -3.681 -0.311 H4R    ADJ 92  
ADJ H1R    H1R    H 0 1 N N N 19.458 57.138 41.641 0.440   -3.203 -0.911 H1R    ADJ 93  
ADJ H2R    H2R    H 0 1 N N N 17.754 54.887 40.953 0.945   -3.085 2.067  H2R    ADJ 94  
ADJ HOR2   2HOR   H 0 0 N N N 19.888 54.335 42.234 1.071   -5.362 1.677  HOR2   ADJ 95  
ADJ H3R    H3R    H 0 1 N N N 19.416 54.161 39.481 -1.268  -3.498 2.591  H3R    ADJ 96  
ADJ HOR3   3HOR   H 0 0 N N N 21.222 54.612 40.663 -0.811  -5.699 2.150  HOR3   ADJ 97  
ADJ HOP    HOP    H 0 1 N N N 14.859 58.734 48.160 ?       ?      ?      HOP    ADJ 98  
ADJ H5S1   1H5S   H 0 0 N N N 12.725 60.613 44.778 9.574   -1.803 -2.130 H5S1   ADJ 99  
ADJ H5S2   2H5S   H 0 0 N N N 13.359 61.930 45.363 10.202  -1.719 -0.467 H5S2   ADJ 100 
ADJ H4S    H4S    H 0 1 N N N 11.150 62.402 45.527 10.487  0.509  -2.544 H4S    ADJ 101 
ADJ H1S    H1S    H 0 1 N N N 8.580  60.676 46.607 12.487  2.034  -1.712 H1S    ADJ 102 
ADJ H2X    H2X    H 0 1 N N N 6.384  59.043 50.429 16.517  4.616  -1.176 H2X    ADJ 103 
ADJ HX61   1HX6   H 0 0 N N N 8.339  55.060 50.363 17.127  4.113  3.315  HX61   ADJ 104 
ADJ HX62   2HX6   H 0 0 N N N 9.948  55.325 50.083 15.974  2.999  3.819  HX62   ADJ 105 
ADJ H8X    H8X    H 0 1 N N N 11.369 58.513 46.939 12.466  0.423  1.720  H8X    ADJ 106 
ADJ H2S    H2S    H 0 1 N N N 9.689  61.639 48.755 13.955  -0.531 -1.076 H2S    ADJ 107 
ADJ HOS2   2HOS   H 0 0 N N N 8.649  62.762 46.752 14.433  -0.281 -3.326 HOS2   ADJ 108 
ADJ H3S    H3S    H 0 1 N N N 11.830 61.335 48.040 12.209  -1.862 -1.799 H3S    ADJ 109 
ADJ HOS3   3HOS   H 0 0 N N N 12.080 63.596 47.101 12.955  -1.437 -3.923 HOS3   ADJ 110 
# 
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 
ADJ PB    O1B    DOUB N N 1   
ADJ PB    O2B    SING N N 2   
ADJ PB    O3A    SING N N 3   
ADJ PB    O5R    SING N N 4   
ADJ O2B   HOB    SING N N 5   
ADJ PA    O1A    DOUB N N 6   
ADJ PA    O2A    SING N N 7   
ADJ PA    O3A    SING N N 8   
ADJ PA    "O5'"  SING N N 9   
ADJ O2A   HOA    SING N N 10  
ADJ "O5'" "C5'"  SING N N 11  
ADJ "C5'" "C4'"  SING N N 12  
ADJ "C5'" "H5'1" SING N N 13  
ADJ "C5'" "H5'2" SING N N 14  
ADJ "C4'" "O4'"  SING N N 15  
ADJ "C4'" "C3'"  SING N N 16  
ADJ "C4'" "H4'"  SING N N 17  
ADJ "O4'" "C1'"  SING N N 18  
ADJ "C1'" N9     SING N N 19  
ADJ "C1'" "C2'"  SING N N 20  
ADJ "C1'" "H1'"  SING N N 21  
ADJ N9    C4     SING Y N 22  
ADJ N9    C8     SING Y N 23  
ADJ C4    N3     DOUB Y N 24  
ADJ C4    C5     SING Y N 25  
ADJ N3    C2     SING Y N 26  
ADJ C2    N1     DOUB Y N 27  
ADJ C2    H2     SING N N 28  
ADJ N1    C6     SING Y N 29  
ADJ C6    N6     SING N N 30  
ADJ C6    C5     DOUB Y N 31  
ADJ N6    HN61   SING N N 32  
ADJ N6    HN62   SING N N 33  
ADJ C5    N7     SING Y N 34  
ADJ N7    C8     DOUB Y N 35  
ADJ C8    H8     SING N N 36  
ADJ "C2'" "O2'"  SING N N 37  
ADJ "C2'" "C3'"  SING N N 38  
ADJ "C2'" "H2'"  SING N N 39  
ADJ "O2'" "HO'2" SING N N 40  
ADJ "C3'" "O3'"  SING N N 41  
ADJ "C3'" "H3'"  SING N N 42  
ADJ "O3'" "HO'3" SING N N 43  
ADJ N1N   C6N    SING N N 44  
ADJ N1N   C2N    SING N N 45  
ADJ N1N   C1R    SING N N 46  
ADJ C6N   C5N    SING N N 47  
ADJ C6N   H6N    SING N N 48  
ADJ C6N   HC6N   SING N N 49  
ADJ C5N   C4N    SING N N 50  
ADJ C5N   H5N    SING N N 51  
ADJ C5N   HC5N   SING N N 52  
ADJ C4N   C3N    DOUB N N 53  
ADJ C4N   H4N    SING N N 54  
ADJ C3N   C2N    SING N N 55  
ADJ C3N   C7N    SING N N 56  
ADJ C2N   H2N    SING N N 57  
ADJ C2N   HC2N   SING N N 58  
ADJ C7N   O7N    SING N N 59  
ADJ C7N   O2P    SING N N 60  
ADJ C7N   H7N    SING N N 61  
ADJ O7N   HON7   SING N N 62  
ADJ O5R   C5R    SING N N 63  
ADJ C5R   C4R    SING N N 64  
ADJ C5R   H5R1   SING N N 65  
ADJ C5R   H5R2   SING N N 66  
ADJ C4R   O4R    SING N N 67  
ADJ C4R   C3R    SING N N 68  
ADJ C4R   H4R    SING N N 69  
ADJ O4R   C1R    SING N N 70  
ADJ C1R   C2R    SING N N 71  
ADJ C1R   H1R    SING N N 72  
ADJ C2R   O2R    SING N N 73  
ADJ C2R   C3R    SING N N 74  
ADJ C2R   H2R    SING N N 75  
ADJ O2R   HOR2   SING N N 76  
ADJ C3R   O3R    SING N N 77  
ADJ C3R   H3R    SING N N 78  
ADJ O3R   HOR3   SING N N 79  
ADJ P1    O1P    DOUB N N 80  
ADJ P1    O2P    SING N N 81  
ADJ P1    O3P    SING N N 82  
ADJ P1    O5S    SING N N 83  
ADJ O3P   HOP    SING N N 84  
ADJ O5S   C5S    SING N N 85  
ADJ C5S   C4S    SING N N 86  
ADJ C5S   H5S1   SING N N 87  
ADJ C5S   H5S2   SING N N 88  
ADJ C4S   O4S    SING N N 89  
ADJ C4S   C3S    SING N N 90  
ADJ C4S   H4S    SING N N 91  
ADJ O4S   C1S    SING N N 92  
ADJ C1S   N9X    SING N N 93  
ADJ C1S   C2S    SING N N 94  
ADJ C1S   H1S    SING N N 95  
ADJ N9X   C4X    SING Y N 96  
ADJ N9X   C8X    SING Y N 97  
ADJ C4X   N3X    DOUB Y N 98  
ADJ C4X   C5X    SING Y N 99  
ADJ N3X   C2X    SING Y N 100 
ADJ C2X   N1X    DOUB Y N 101 
ADJ C2X   H2X    SING N N 102 
ADJ N1X   C6X    SING Y N 103 
ADJ C6X   N6X    SING N N 104 
ADJ C6X   C5X    DOUB Y N 105 
ADJ N6X   HX61   SING N N 106 
ADJ N6X   HX62   SING N N 107 
ADJ C5X   N7X    SING Y N 108 
ADJ N7X   C8X    DOUB Y N 109 
ADJ C8X   H8X    SING N N 110 
ADJ C2S   O2S    SING N N 111 
ADJ C2S   C3S    SING N N 112 
ADJ C2S   H2S    SING N N 113 
ADJ O2S   HOS2   SING N N 114 
ADJ C3S   O3S    SING N N 115 
ADJ C3S   H3S    SING N N 116 
ADJ O3S   HOS3   SING N N 117 
# 
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 
ADJ InChI            InChI                1.02b 
;InChI=1/C31H44N11O21P3/c32-24-16-26(36-8-34-24)41(10-38-16)29-22(47)19(44)14(60-29)5-56-64(50,51)62-31(49)12-2-1-3-40(4-12)28-21(46)18(43)13(59-28)6-57-65(52,53)63-66(54,55)58-7-15-20(45)23(48)30(61-15)42-11-39-17-25(33)35-9-37-27(17)42/h2,8-11,13-15,18-23,28-31,43-49H,1,3-7H2,(H,50,51)(H,52,53)(H,54,55)(H2,32,34,36)(H2,33,35,37)/t13-,14-,15-,18-,19-,20-,21-,22-,23-,28-,29-,30-,31?/m1/s1/f/h50,52,54H,32-33H2
;
ADJ InChIKey         InChI                1.02b DBSVVYFUZBLHSN-SIYXWUQHDK 
ADJ SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H](O)C4=CCCN(C4)[C@@H]5O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]3O 
ADJ SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH](O)C4=CCCN(C4)[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O)[CH](O)[CH]3O 
ADJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(C4=CCCN(C4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O)O)O)N 
ADJ SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(C4=CCCN(C4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)O)O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           ADJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-[3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-methyl]-5,6-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
;
# 
