data_YE1
# 
_chem_comp.id                                    YE1 
_chem_comp.name                                  
"[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H43 N8 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-07 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        900.615 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YE1 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
YE1 N1A    AN1  N 0 1 Y N N -75.096 34.407 -22.965 1.184  3.267 -6.297 N1A    YE1 1   
YE1 C2A    AC2  C 0 1 Y N N -74.509 35.232 -23.895 0.819  4.569 -6.383 C2A    YE1 2   
YE1 N3A    AN3  N 0 1 Y N N -73.327 35.105 -24.430 0.843  5.521 -5.425 N3A    YE1 3   
YE1 C4A    AC4  C 0 1 Y N N -72.643 34.023 -23.934 1.303  5.013 -4.271 C4A    YE1 4   
YE1 C5A    AC5  C 0 1 Y N N -73.076 33.132 -22.978 1.711  3.711 -4.032 C5A    YE1 5   
YE1 C6A    AC6  C 0 1 Y N N -74.384 33.345 -22.482 1.640  2.823 -5.101 C6A    YE1 6   
YE1 N6A    AN6  N 0 1 N N N -74.963 32.579 -21.586 2.034  1.482 -4.948 N6A    YE1 7   
YE1 N7A    AN7  N 0 1 Y N N -72.113 32.150 -22.706 2.119  3.561 -2.731 N7A    YE1 8   
YE1 C8A    AC8  C 0 1 Y N N -71.108 32.469 -23.530 1.963  4.751 -2.189 C8A    YE1 9   
YE1 N9A    AN9  N 0 1 Y N N -71.374 33.593 -24.270 1.470  5.666 -3.082 N9A    YE1 10  
YE1 "C1'"  C1*  C 0 1 N N R -70.508 34.265 -25.218 1.182  7.074 -2.804 "C1'"  YE1 11  
YE1 "C2'"  C2*  C 0 1 N N R -69.492 35.028 -24.394 -0.217 7.313 -2.235 "C2'"  YE1 12  
YE1 "O2'"  O2*  O 0 1 N N N -70.000 36.326 -24.019 -0.780 8.476 -2.842 "O2'"  YE1 13  
YE1 "C3'"  C3*  C 0 1 N N S -68.300 35.104 -25.342 0.054  7.541 -0.760 "C3'"  YE1 14  
YE1 "O3'"  O3*  O 0 1 N N N -68.340 36.208 -26.271 -0.926 8.333 -0.123 "O3'"  YE1 15  
YE1 "P3'"  P3*  P 0 1 N N N -67.756 37.454 -25.604 -2.450 7.802 -0.121 "P3'"  YE1 16  
YE1 O7A    AO7  O 0 1 N N N -67.800 38.626 -26.589 -3.061 7.607 -1.478 O7A    YE1 17  
YE1 O8A    AO8  O 0 1 N N N -66.307 37.183 -25.195 -3.223 8.848 0.841  O8A    YE1 18  
YE1 O9A    AO9  O 0 1 N N N -68.580 37.802 -24.362 -2.356 6.465 0.785  O9A    YE1 19  
YE1 "C4'"  C4*  C 0 1 N N R -68.388 33.727 -26.032 1.412  8.220 -0.782 "C4'"  YE1 20  
YE1 "O4'"  O4*  O 0 1 N N N -69.782 33.303 -25.922 2.136  7.580 -1.846 "O4'"  YE1 21  
YE1 "C5'"  C5*  C 0 1 N N N -67.485 32.676 -25.436 2.181  8.079 0.520  "C5'"  YE1 22  
YE1 "O5'"  O5*  O 0 1 N N N -67.601 32.864 -24.035 3.431  8.735 0.391  "O5'"  YE1 23  
YE1 P1A    AP1  P 0 1 N N S -66.391 32.698 -23.036 4.469  8.748 1.632  P1A    YE1 24  
YE1 O1A    AO1  O 0 1 N N N -66.825 33.043 -21.656 3.614  9.327 2.878  O1A    YE1 25  
YE1 O2A    AO2  O 0 1 N N N -65.206 33.528 -23.343 5.758  9.473 1.376  O2A    YE1 26  
YE1 O3A    AO3  O 0 1 N N N -66.137 31.211 -23.309 4.636  7.179 1.981  O3A    YE1 27  
YE1 P2A    AP2  P 0 1 N N R -65.458 30.167 -22.273 5.279  5.965 1.130  P2A    YE1 28  
YE1 O4A    AO4  O 0 1 N N N -64.746 30.839 -21.133 6.847  6.353 1.048  O4A    YE1 29  
YE1 O5A    AO5  O 0 1 N N N -64.806 29.021 -22.970 4.622  5.699 -0.194 O5A    YE1 30  
YE1 O6A    AO6  O 0 1 N N N -66.513 29.700 -21.119 5.218  4.767 2.210  O6A    YE1 31  
YE1 C11    C11  C 0 1 N N N -68.905 29.277 -20.735 5.671  3.723 4.382  C11    YE1 32  
YE1 C12    C12  C 0 1 N N N -67.752 29.293 -21.749 5.827  4.972 3.480  C12    YE1 33  
YE1 C14    C14  C 0 1 N N N -68.497 28.488 -19.506 6.338  2.515 3.680  C14    YE1 34  
YE1 C13    C13  C 0 1 N N N -70.052 28.539 -21.424 6.409  3.948 5.716  C13    YE1 35  
YE1 C10    C10  C 0 1 N N R -69.278 30.751 -20.449 4.169  3.388 4.623  C10    YE1 36  
YE1 O10    O10  O 0 1 N N N -69.691 31.393 -21.681 4.062  2.239 5.459  O10    YE1 37  
YE1 C9P    PC9  C 0 1 N N N -70.362 30.805 -19.357 3.382  4.499 5.314  C9P    YE1 38  
YE1 O9P    PO9  O 0 1 N N N -70.093 30.622 -18.136 3.334  4.608 6.538  O9P    YE1 39  
YE1 N8P    PN8  N 0 1 N N N -71.693 31.062 -19.704 2.768  5.359 4.417  N8P    YE1 40  
YE1 C7P    PC7  C 0 1 N N N -72.526 31.061 -18.494 1.988  6.503 4.831  C7P    YE1 41  
YE1 C6P    PC6  C 0 1 N N N -73.512 29.989 -18.912 0.531  6.097 5.005  C6P    YE1 42  
YE1 C5P    PC5  C 0 1 N N N -74.724 30.235 -18.059 -0.350 7.260 5.426  C5P    YE1 43  
YE1 O5P    PO5  O 0 1 N N N -74.607 30.339 -16.845 0.078  8.397 5.604  O5P    YE1 44  
YE1 N4P    PN4  N 0 1 N N N -75.995 30.242 -18.643 -1.672 6.869 5.579  N4P    YE1 45  
YE1 C3P    PC3  C 0 1 N N N -76.966 30.412 -17.648 -2.718 7.783 5.976  C3P    YE1 46  
YE1 C2P    PC2  C 0 1 N N N -78.126 29.428 -17.888 -3.377 8.448 4.779  C2P    YE1 47  
YE1 OAD    OAD  O 0 1 N N N -80.295 28.874 -19.115 -6.086 7.487 4.911  OAD    YE1 48  
YE1 CAB    CAB  C 0 1 N N N -80.365 29.482 -17.833 -5.319 7.086 4.041  CAB    YE1 49  
YE1 NAA    NAA  N 0 1 N N N -79.188 29.795 -17.142 -3.996 7.493 3.900  NAA    YE1 50  
YE1 CAC    CAC  C 0 1 N N N -81.731 29.818 -17.161 -5.712 6.079 2.977  CAC    YE1 51  
YE1 CAF    CAF  C 0 1 Y N N -82.959 29.444 -17.941 -6.157 4.756 3.544  CAF    YE1 52  
YE1 CAG    CAG  C 0 1 Y N N -84.183 29.224 -17.302 -5.219 3.755 3.759  CAG    YE1 53  
YE1 CAE    CAE  C 0 1 Y N N -82.874 29.303 -19.324 -7.497 4.557 3.842  CAE    YE1 54  
YE1 CAJ    CAJ  C 0 1 Y N N -83.991 28.933 -20.061 -7.909 3.332 4.366  CAJ    YE1 55  
YE1 OAL    OAL  O 0 1 N N N -83.873 28.723 -21.391 -9.221 3.125 4.663  OAL    YE1 56  
YE1 CAI    CAI  C 0 1 Y N N -85.210 28.714 -19.427 -6.976 2.318 4.587  CAI    YE1 57  
YE1 CAH    CAH  C 0 1 Y N N -85.307 28.863 -18.045 -5.631 2.530 4.283  CAH    YE1 58  
YE1 OAK    OAK  O 0 1 N N N -86.502 28.673 -17.428 -4.721 1.541 4.498  OAK    YE1 59  
YE1 HC2    HC2  H 0 1 N N N -75.093 36.081 -24.219 0.461  4.891 -7.355 HC2    YE1 60  
YE1 HN61   1HN6 H 0 0 N N N -75.110 31.668 -21.971 2.995  1.269 -4.763 HN61   YE1 61  
YE1 HN62   2HN6 H 0 0 N N N -74.377 32.509 -20.779 1.369  0.751 -5.118 HN62   YE1 62  
YE1 HC8    HC8  H 0 1 N N N -70.190 31.905 -23.604 2.186  5.009 -1.162 HC8    YE1 63  
YE1 "H1'"  H1*  H 0 1 N N N -71.091 34.902 -25.899 1.343  7.593 -3.755 "H1'"  YE1 64  
YE1 "H2'"  H2*  H 0 1 N N N -69.236 34.556 -23.434 -0.917 6.491 -2.412 "H2'"  YE1 65  
YE1 "HO2'" HO2* H 0 0 N N N -70.112 36.363 -23.076 -1.615 8.667 -2.380 "HO2'" YE1 66  
YE1 "H3'"  H3*  H 0 1 N N N -67.348 35.299 -24.826 0.121  6.574 -0.246 "H3'"  YE1 67  
YE1 HAO8   HAO8 H 0 0 N N N -65.763 37.127 -25.972 -4.194 8.766 0.948  HAO8   YE1 68  
YE1 HAO9   HAO9 H 0 0 N N N -68.005 37.874 -23.610 -3.148 5.892 0.869  HAO9   YE1 69  
YE1 "H4'"  H4*  H 0 1 N N N -68.050 33.834 -27.073 1.319  9.286 -1.021 "H4'"  YE1 70  
YE1 "H5'1" 1H5* H 0 0 N N N -67.804 31.665 -25.729 2.358  7.024 0.749  "H5'1" YE1 71  
YE1 "H5'2" 2H5* H 0 0 N N N -66.446 32.772 -25.785 1.626  8.537 1.344  "H5'2" YE1 72  
YE1 HAO1   HAO1 H 0 0 N N N -66.063 33.117 -21.093 4.076  9.521 3.721  HAO1   YE1 73  
YE1 HAO4   HAO4 H 0 0 N N N -63.836 30.981 -21.367 7.134  7.041 0.412  HAO4   YE1 74  
YE1 H121   1H12 H 0 0 N N N -67.994 30.002 -22.554 6.884  5.200 3.305  H121   YE1 75  
YE1 H122   2H12 H 0 0 N N N -67.624 28.277 -22.152 5.359  5.850 3.938  H122   YE1 76  
YE1 H141   1H14 H 0 0 N N N -68.398 27.424 -19.769 6.201  1.598 4.264  H141   YE1 77  
YE1 H142   2H14 H 0 0 N N N -67.533 28.864 -19.132 7.416  2.665 3.555  H142   YE1 78  
YE1 H143   3H14 H 0 0 N N N -69.264 28.603 -18.726 5.913  2.345 2.684  H143   YE1 79  
YE1 H131   1H13 H 0 0 N N N -70.862 28.362 -20.701 7.491  4.040 5.567  H131   YE1 80  
YE1 H132   2H13 H 0 0 N N N -70.432 29.148 -22.257 6.246  3.109 6.403  H132   YE1 81  
YE1 H133   3H13 H 0 0 N N N -69.688 27.575 -21.810 6.075  4.865 6.213  H133   YE1 82  
YE1 H10    H10  H 0 1 N N N -68.406 31.304 -20.069 3.684  3.141 3.671  H10    YE1 83  
YE1 HO10   HO10 H 0 0 N N N -69.781 32.328 -21.537 4.202  2.544 6.369  HO10   YE1 84  
YE1 HPN8   HPN8 H 0 0 N N N -72.026 31.222 -20.633 2.885  5.207 3.420  HPN8   YE1 85  
YE1 HC71   1HC7 H 0 0 N N N -71.969 30.810 -17.580 2.393  6.896 5.770  HC71   YE1 86  
YE1 HC72   2HC7 H 0 0 N N N -72.965 32.031 -18.216 2.080  7.295 4.080  HC72   YE1 87  
YE1 HC61   1HC6 H 0 0 N N N -73.757 30.071 -19.981 0.448  5.309 5.764  HC61   YE1 88  
YE1 HC62   2HC6 H 0 0 N N N -73.106 28.976 -18.774 0.139  5.689 4.065  HC62   YE1 89  
YE1 HPN4   HPN4 H 0 0 N N N -76.182 30.141 -19.620 -1.915 5.899 5.404  HPN4   YE1 90  
YE1 HC31   1HC3 H 0 0 N N N -76.518 30.217 -16.662 -2.259 8.537 6.623  HC31   YE1 91  
YE1 HC32   2HC3 H 0 0 N N N -77.348 31.443 -17.681 -3.444 7.215 6.566  HC32   YE1 92  
YE1 HC21   1HC2 H 0 0 N N N -78.403 29.441 -18.952 -2.652 9.015 4.188  HC21   YE1 93  
YE1 HC22   2HC2 H 0 0 N N N -77.811 28.413 -17.604 -4.163 9.132 5.115  HC22   YE1 94  
YE1 HNAA   HNAA H 0 0 N N N -79.142 30.223 -16.239 -3.442 7.098 3.142  HNAA   YE1 95  
YE1 HAC1   1HAC H 0 0 N N N -81.761 30.906 -17.005 -4.858 5.923 2.305  HAC1   YE1 96  
YE1 HAC2   2HAC H 0 0 N N N -81.767 29.219 -16.239 -6.515 6.509 2.367  HAC2   YE1 97  
YE1 HAG    HAG  H 0 1 N N N -84.258 29.334 -16.230 -4.170 3.918 3.523  HAG    YE1 98  
YE1 HAE    HAE  H 0 1 N N N -81.935 29.482 -19.826 -8.227 5.345 3.671  HAE    YE1 99  
YE1 HOAL   HOAL H 0 0 N N N -83.845 29.558 -21.843 -9.669 3.972 4.815  HOAL   YE1 100 
YE1 HAI    HAI  H 0 1 N N N -86.078 28.430 -20.004 -7.297 1.364 4.996  HAI    YE1 101 
YE1 HOAK   HOAK H 0 0 N N N -86.370 28.629 -16.488 -4.712 0.924 3.749  HOAK   YE1 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 
YE1 N1A   C2A    DOUB Y N 1   
YE1 N1A   C6A    SING Y N 2   
YE1 C2A   N3A    SING Y N 3   
YE1 C2A   HC2    SING N N 4   
YE1 N3A   C4A    DOUB Y N 5   
YE1 C4A   N9A    SING Y N 6   
YE1 C4A   C5A    SING Y N 7   
YE1 C5A   N7A    SING Y N 8   
YE1 C5A   C6A    DOUB Y N 9   
YE1 C6A   N6A    SING N N 10  
YE1 N6A   HN61   SING N N 11  
YE1 N6A   HN62   SING N N 12  
YE1 N7A   C8A    DOUB Y N 13  
YE1 C8A   N9A    SING Y N 14  
YE1 C8A   HC8    SING N N 15  
YE1 N9A   "C1'"  SING N N 16  
YE1 "C1'" "O4'"  SING N N 17  
YE1 "C1'" "C2'"  SING N N 18  
YE1 "C1'" "H1'"  SING N N 19  
YE1 "C2'" "C3'"  SING N N 20  
YE1 "C2'" "O2'"  SING N N 21  
YE1 "C2'" "H2'"  SING N N 22  
YE1 "O2'" "HO2'" SING N N 23  
YE1 "C3'" "O3'"  SING N N 24  
YE1 "C3'" "C4'"  SING N N 25  
YE1 "C3'" "H3'"  SING N N 26  
YE1 "O3'" "P3'"  SING N N 27  
YE1 "P3'" O7A    DOUB N N 28  
YE1 "P3'" O8A    SING N N 29  
YE1 "P3'" O9A    SING N N 30  
YE1 O8A   HAO8   SING N N 31  
YE1 O9A   HAO9   SING N N 32  
YE1 "C4'" "O4'"  SING N N 33  
YE1 "C4'" "C5'"  SING N N 34  
YE1 "C4'" "H4'"  SING N N 35  
YE1 "C5'" "O5'"  SING N N 36  
YE1 "C5'" "H5'1" SING N N 37  
YE1 "C5'" "H5'2" SING N N 38  
YE1 "O5'" P1A    SING N N 39  
YE1 P1A   O2A    DOUB N N 40  
YE1 P1A   O3A    SING N N 41  
YE1 P1A   O1A    SING N N 42  
YE1 O1A   HAO1   SING N N 43  
YE1 O3A   P2A    SING N N 44  
YE1 P2A   O5A    DOUB N N 45  
YE1 P2A   O4A    SING N N 46  
YE1 P2A   O6A    SING N N 47  
YE1 O4A   HAO4   SING N N 48  
YE1 O6A   C12    SING N N 49  
YE1 C11   C12    SING N N 50  
YE1 C11   C13    SING N N 51  
YE1 C11   C10    SING N N 52  
YE1 C11   C14    SING N N 53  
YE1 C12   H121   SING N N 54  
YE1 C12   H122   SING N N 55  
YE1 C14   H141   SING N N 56  
YE1 C14   H142   SING N N 57  
YE1 C14   H143   SING N N 58  
YE1 C13   H131   SING N N 59  
YE1 C13   H132   SING N N 60  
YE1 C13   H133   SING N N 61  
YE1 C10   O10    SING N N 62  
YE1 C10   C9P    SING N N 63  
YE1 C10   H10    SING N N 64  
YE1 O10   HO10   SING N N 65  
YE1 C9P   N8P    SING N N 66  
YE1 C9P   O9P    DOUB N N 67  
YE1 N8P   C7P    SING N N 68  
YE1 N8P   HPN8   SING N N 69  
YE1 C7P   C6P    SING N N 70  
YE1 C7P   HC71   SING N N 71  
YE1 C7P   HC72   SING N N 72  
YE1 C6P   C5P    SING N N 73  
YE1 C6P   HC61   SING N N 74  
YE1 C6P   HC62   SING N N 75  
YE1 C5P   N4P    SING N N 76  
YE1 C5P   O5P    DOUB N N 77  
YE1 N4P   C3P    SING N N 78  
YE1 N4P   HPN4   SING N N 79  
YE1 C3P   C2P    SING N N 80  
YE1 C3P   HC31   SING N N 81  
YE1 C3P   HC32   SING N N 82  
YE1 C2P   NAA    SING N N 83  
YE1 C2P   HC21   SING N N 84  
YE1 C2P   HC22   SING N N 85  
YE1 OAD   CAB    DOUB N N 86  
YE1 CAB   CAC    SING N N 87  
YE1 CAB   NAA    SING N N 88  
YE1 NAA   HNAA   SING N N 89  
YE1 CAC   CAF    SING N N 90  
YE1 CAC   HAC1   SING N N 91  
YE1 CAC   HAC2   SING N N 92  
YE1 CAF   CAE    DOUB Y N 93  
YE1 CAF   CAG    SING Y N 94  
YE1 CAG   CAH    DOUB Y N 95  
YE1 CAG   HAG    SING N N 96  
YE1 CAE   CAJ    SING Y N 97  
YE1 CAE   HAE    SING N N 98  
YE1 CAJ   OAL    SING N N 99  
YE1 CAJ   CAI    DOUB Y N 100 
YE1 OAL   HOAL   SING N N 101 
YE1 CAI   CAH    SING Y N 102 
YE1 CAI   HAI    SING N N 103 
YE1 CAH   OAK    SING N N 104 
YE1 OAK   HOAK   SING N N 105 
# 
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 
YE1 SMILES           ACDLabs              10.04 "O=C(NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)Cc4cc(O)cc(O)c4" 
YE1 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)NCCNC(=O)Cc4cc(O)cc(O)c4" 
YE1 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)NCCNC(=O)Cc4cc(O)cc(O)c4" 
YE1 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)NCCNC(=O)Cc4cc(cc(c4)O)O)O" 
YE1 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)NCCNC(=O)Cc4cc(cc(c4)O)O)O" 
YE1 InChI            InChI                1.03  
;InChI=1S/C29H43N8O19P3/c1-29(2,24(43)27(44)33-4-3-19(40)31-5-6-32-20(41)9-15-7-16(38)10-17(39)8-15)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(42)28(54-18)37-14-36-21-25(30)34-13-35-26(21)37/h7-8,10,13-14,18,22-24,28,38-39,42-43H,3-6,9,11-12H2,1-2H3,(H,31,40)(H,32,41)(H,33,44)(H,48,49)(H,50,51)(H2,30,34,35)(H2,45,46,47)/t18-,22-,23-,24+,28-/m1/s1
;
YE1 InChIKey         InChI                1.03  MSJGSRHUBFYIJV-CECATXLMSA-N 
# 
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 
YE1 "SYSTEMATIC NAME" ACDLabs              10.04 
;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[(3,5-dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
;
YE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [[(3R)-4-[[3-[2-[2-(3,5-dihydroxyphenyl)ethanoylamino]ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] 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 
YE1 "Create component"  2006-11-07 PDBJ 
YE1 "Modify descriptor" 2011-06-04 RCSB 
# 
