data_QUY
# 
_chem_comp.id                                    QUY 
_chem_comp.name                                  "(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C57 H104 N2 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-01 
_chem_comp.pdbx_modified_date                    2011-06-24 
_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                        961.444 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QUY 
_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        3QUY 
_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 
QUY CAA  CAA  C 0 1 N N N 30.889 16.938 -18.738 26.639  -5.002  -0.886 CAA  QUY 1   
QUY CAB  CAB  C 0 1 N N N 31.543 15.560 -18.976 25.505  -4.556  0.039  CAB  QUY 2   
QUY CAC  CAC  C 0 1 N N N 30.815 14.818 -20.099 24.202  -4.469  -0.758 CAC  QUY 3   
QUY CAD  CAD  C 0 1 N N N 31.441 15.088 -21.453 23.067  -4.023  0.167  CAD  QUY 4   
QUY CAE  CAE  C 0 1 N N N 31.042 14.011 -22.464 21.764  -3.937  -0.630 CAE  QUY 5   
QUY CAF  CAF  C 0 1 N N N 31.276 14.495 -23.919 20.629  -3.491  0.295  CAF  QUY 6   
QUY CAG  CAG  C 0 1 N N N 32.752 14.703 -24.218 19.326  -3.405  -0.502 CAG  QUY 7   
QUY CAH  CAH  C 0 1 N N N 32.992 15.455 -25.523 18.192  -2.959  0.423  CAH  QUY 8   
QUY CAI  CAI  C 0 1 N N N 34.499 15.733 -25.687 16.889  -2.872  -0.374 CAI  QUY 9   
QUY CAJ  CAJ  C 0 1 N N N 34.832 17.234 -25.778 15.754  -2.426  0.551  CAJ  QUY 10  
QUY CAK  CAK  C 0 1 N N N 34.861 17.957 -24.438 14.451  -2.340  -0.246 CAK  QUY 11  
QUY CAL  CAL  C 0 1 N N N 35.763 19.222 -24.454 13.316  -1.894  0.679  CAL  QUY 12  
QUY CAM  CAM  C 0 1 N N N 35.275 20.230 -23.377 12.013  -1.807  -0.118 CAM  QUY 13  
QUY CAN  CAN  C 0 1 N N N 36.223 20.342 -22.165 10.879  -1.361  0.807  CAN  QUY 14  
QUY CAO  CAO  C 0 1 N N N 35.669 21.224 -21.025 9.575   -1.275  0.010  CAO  QUY 15  
QUY CAP  CAP  C 0 1 N N N 34.656 20.433 -20.213 8.441   -0.829  0.934  CAP  QUY 16  
QUY CAQ  CAQ  C 0 1 N N N 34.707 20.654 -18.726 7.138   -0.742  0.138  CAQ  QUY 17  
QUY CAR  CAR  C 0 1 N N N 33.310 20.328 -18.155 6.003   -0.296  1.062  CAR  QUY 18  
QUY CAS  CAS  C 0 1 N N N 32.236 21.421 -18.391 4.700   -0.210  0.266  CAS  QUY 19  
QUY CAT  CAT  C 0 1 N N N 30.862 20.907 -17.906 3.565   0.236   1.190  CAT  QUY 20  
QUY CAU  CAU  C 0 1 N N N 29.852 22.035 -17.582 2.262   0.323   0.394  CAU  QUY 21  
QUY CAV  CAV  C 0 1 N N N 28.818 22.129 -18.699 1.128   0.769   1.318  CAV  QUY 22  
QUY CAW  CAW  C 0 1 N N N 27.668 23.103 -18.387 -0.176  0.855   0.522  CAW  QUY 23  
QUY CAX  CAX  C 0 1 N N N 26.715 23.119 -19.592 -1.310  1.301   1.446  CAX  QUY 24  
QUY CAY  CAY  C 0 1 N N N 25.584 24.141 -19.487 -2.613  1.388   0.650  CAY  QUY 25  
QUY CAZ  CAZ  C 0 1 N N N 26.019 25.579 -19.761 -3.731  1.827   1.560  CAZ  QUY 26  
QUY OBA  OBA  O 0 1 N N N 26.772 25.884 -20.688 -3.507  2.049   2.731  OBA  QUY 27  
QUY NBB  NBB  N 0 1 N N N 25.555 26.461 -18.895 -4.979  1.973   1.074  NBB  QUY 28  
QUY CBC  CBC  C 0 1 N N S 25.881 27.882 -19.063 -6.065  2.400   1.959  CBC  QUY 29  
QUY CBD  CBD  C 0 1 N N S 25.853 28.597 -17.719 -7.402  1.910   1.399  CBD  QUY 30  
QUY OBE  OBE  O 0 1 N N N 26.234 29.927 -17.992 -8.470  2.433   2.191  OBE  QUY 31  
QUY CBF  CBF  C 0 1 N N R 26.820 27.996 -16.687 -7.441  0.381   1.437  CBF  QUY 32  
QUY OBG  OBG  O 0 1 N N N 26.708 28.733 -15.431 -6.372  -0.143  0.645  OBG  QUY 33  
QUY CBH  CBH  C 0 1 N N N 28.275 27.964 -17.208 -8.778  -0.109  0.877  CBH  QUY 34  
QUY CBI  CBI  C 0 1 N N N 29.312 27.464 -16.183 -8.868  -1.629  1.029  CBI  QUY 35  
QUY CBJ  CBJ  C 0 1 N N N 29.036 26.034 -15.687 -10.205 -2.119  0.469  CBJ  QUY 36  
QUY CBK  CBK  C 0 1 N N N 30.254 25.496 -14.872 -10.295 -3.639  0.622  CBK  QUY 37  
QUY CBL  CBL  C 0 1 N N N 30.335 26.149 -13.466 -11.632 -4.129  0.062  CBL  QUY 38  
QUY CBM  CBM  C 0 1 N N N 31.540 25.608 -12.689 -11.722 -5.649  0.214  CBM  QUY 39  
QUY CBN  CBN  C 0 1 N N N 31.510 26.004 -11.205 -13.059 -6.139  -0.346 CBN  QUY 40  
QUY CBO  CBO  C 0 1 N N N 32.361 27.258 -11.008 -13.149 -7.659  -0.194 CBO  QUY 41  
QUY CBP  CBP  C 0 1 N N N 32.383 27.744 -9.555  -14.486 -8.149  -0.754 CBP  QUY 42  
QUY CBQ  CBQ  C 0 1 N N N 32.936 29.178 -9.569  -14.576 -9.669  -0.601 CBQ  QUY 43  
QUY CBR  CBR  C 0 1 N N N 33.603 29.572 -8.245  -15.913 -10.159 -1.161 CBR  QUY 44  
QUY CBS  CBS  C 0 1 N N N 33.387 31.078 -7.935  -16.003 -11.679 -1.009 CBS  QUY 45  
QUY CBT  CBT  C 0 1 N N N 34.507 31.971 -8.482  -17.340 -12.169 -1.569 CBT  QUY 46  
QUY CBU  CBU  C 0 1 N N N 34.517 33.382 -7.833  -17.430 -13.689 -1.417 CBU  QUY 47  
QUY CBV  CBV  C 0 1 N N N 24.926 28.515 -20.090 -6.079  3.927   2.049  CBV  QUY 48  
QUY OBW  OBW  O 0 1 N N N 23.653 28.535 -19.470 -6.380  4.477   0.765  OBW  QUY 49  
QUY CBX  CBX  C 0 1 N N S 22.500 28.870 -20.300 -6.418  5.906   0.739  CBX  QUY 50  
QUY OBY  OBY  O 0 1 N N N 22.433 27.744 -21.259 -5.095  6.421   0.901  OBY  QUY 51  
QUY CBZ  CBZ  C 0 1 N N R 21.304 28.966 -19.356 -6.988  6.377   -0.601 CBZ  QUY 52  
QUY OCA  OCA  O 0 1 N N N 21.675 29.681 -18.133 -8.288  5.816   -0.792 OCA  QUY 53  
QUY CCB  CCB  C 0 1 N N S 20.867 27.559 -18.877 -6.061  5.916   -1.731 CCB  QUY 54  
QUY OCC  OCC  O 0 1 N N N 19.563 27.610 -18.395 -6.545  6.414   -2.980 OCC  QUY 55  
QUY CCD  CCD  C 0 1 N N R 20.917 26.471 -19.938 -4.652  6.459   -1.474 CCD  QUY 56  
QUY OCE  OCE  O 0 1 N N N 19.976 26.757 -20.963 -4.678  7.888   -1.505 OCE  QUY 57  
QUY CCF  CCF  C 0 1 N N S 22.297 26.433 -20.554 -4.173  5.985   -0.100 CCF  QUY 58  
QUY CDA  CDA  C 0 1 N N N 22.458 25.171 -21.436 -2.811  6.563   0.185  CDA  QUY 59  
QUY NDA  NDA  N 0 1 N N N 22.884 25.434 -22.673 -1.755  6.207   -0.572 NDA  QUY 60  
QUY ODA  ODA  O 0 1 N N N 22.242 24.037 -20.966 -2.665  7.350   1.096  ODA  QUY 61  
QUY CDB  CDB  C 0 1 N N N 23.128 24.479 -23.754 -0.431  6.769   -0.295 CDB  QUY 62  
QUY CDC  CDC  C 0 1 Y N N 22.830 25.253 -25.072 0.567   6.213   -1.278 CDC  QUY 63  
QUY CDD  CDD  C 0 1 Y N N 23.392 24.835 -26.290 1.250   5.047   -0.984 CDD  QUY 64  
QUY CDE  CDE  C 0 1 Y N N 23.094 25.549 -27.457 2.165   4.537   -1.885 CDE  QUY 65  
QUY CDF  CDF  C 0 1 Y N N 22.240 26.669 -27.426 2.398   5.192   -3.080 CDF  QUY 66  
QUY CDG  CDG  C 0 1 Y N N 21.672 27.090 -26.216 1.714   6.357   -3.374 CDG  QUY 67  
QUY CDH  CDH  C 0 1 Y N N 21.971 26.378 -25.044 0.795   6.865   -2.475 CDH  QUY 68  
QUY HAA  HAA  H 0 1 N N N 31.420 17.462 -17.929 26.404  -5.980  -1.304 HAA  QUY 69  
QUY HAAA HAAA H 0 0 N N N 30.946 17.535 -19.660 26.755  -4.279  -1.694 HAAA QUY 70  
QUY HAAB HAAB H 0 0 N N N 29.835 16.800 -18.455 27.568  -5.064  -0.318 HAAB QUY 71  
QUY HAB  HAB  H 0 1 N N N 32.596 15.703 -19.259 25.390  -5.279  0.847  HAB  QUY 72  
QUY HABA HABA H 0 0 N N N 31.485 14.966 -18.052 25.741  -3.578  0.457  HABA QUY 73  
QUY HAC  HAC  H 0 1 N N N 30.864 13.738 -19.897 24.317  -3.747  -1.566 HAC  QUY 74  
QUY HACA HACA H 0 0 N N N 29.768 15.154 -20.122 23.966  -5.448  -1.176 HACA QUY 75  
QUY HAD  HAD  H 0 1 N N N 31.096 16.067 -21.818 22.952  -4.746  0.975  HAD  QUY 76  
QUY HADA HADA H 0 0 N N N 32.536 15.091 -21.347 23.303  -3.045  0.585  HADA QUY 77  
QUY HAE  HAE  H 0 1 N N N 31.650 13.112 -22.285 21.879  -3.214  -1.438 HAE  QUY 78  
QUY HAEA HAEA H 0 0 N N N 29.975 13.777 -22.333 21.528  -4.915  -1.048 HAEA QUY 79  
QUY HAF  HAF  H 0 1 N N N 30.880 13.736 -24.610 20.514  -4.214  1.103  HAF  QUY 80  
QUY HAFA HAFA H 0 0 N N N 30.750 15.451 -24.061 20.865  -2.513  0.713  HAFA QUY 81  
QUY HAG  HAG  H 0 1 N N N 33.193 15.286 -23.396 19.442  -2.682  -1.310 HAG  QUY 82  
QUY HAGA HAGA H 0 0 N N N 33.233 13.716 -24.293 19.091  -4.383  -0.920 HAGA QUY 83  
QUY HAH  HAH  H 0 1 N N N 32.638 14.846 -26.368 18.076  -3.681  1.231  HAH  QUY 84  
QUY HAHA HAHA H 0 0 N N N 32.444 16.408 -25.503 18.427  -1.980  0.841  HAHA QUY 85  
QUY HAI  HAI  H 0 1 N N N 35.023 15.316 -24.815 17.004  -2.149  -1.182 HAI  QUY 86  
QUY HAIA HAIA H 0 0 N N N 34.840 15.248 -26.613 16.653  -3.851  -0.793 HAIA QUY 87  
QUY HAJ  HAJ  H 0 1 N N N 35.828 17.331 -26.235 15.639  -3.149  1.359  HAJ  QUY 88  
QUY HAJA HAJA H 0 0 N N N 34.063 17.712 -26.402 15.990  -1.448  0.969  HAJA QUY 89  
QUY HAK  HAK  H 0 1 N N N 33.835 18.266 -24.189 14.566  -1.617  -1.054 HAK  QUY 90  
QUY HAKA HAKA H 0 0 N N N 35.251 17.263 -23.678 14.215  -3.318  -0.665 HAKA QUY 91  
QUY HAL  HAL  H 0 1 N N N 36.802 18.932 -24.238 13.201  -2.616  1.487  HAL  QUY 92  
QUY HALA HALA H 0 0 N N N 35.711 19.695 -25.446 13.552  -0.915  1.097  HALA QUY 93  
QUY HAM  HAM  H 0 1 N N N 35.199 21.222 -23.846 12.128  -1.085  -0.926 HAM  QUY 94  
QUY HAMA HAMA H 0 0 N N N 34.292 19.894 -23.014 11.777  -2.786  -0.537 HAMA QUY 95  
QUY HAN  HAN  H 0 1 N N N 36.388 19.331 -21.765 10.763  -2.084  1.615  HAN  QUY 96  
QUY HANA HANA H 0 0 N N N 37.169 20.784 -22.511 11.114  -0.383  1.225  HANA QUY 97  
QUY HAO  HAO  H 0 1 N N N 36.496 21.539 -20.371 9.691   -0.552  -0.798 HAO  QUY 98  
QUY HAOA HAOA H 0 0 N N N 35.181 22.112 -21.454 9.340   -2.253  -0.409 HAOA QUY 99  
QUY HAP  HAP  H 0 1 N N N 33.653 20.726 -20.558 8.325   -1.551  1.742  HAP  QUY 100 
QUY HAPA HAPA H 0 0 N N N 34.846 19.365 -20.396 8.677   0.150   1.353  HAPA QUY 101 
QUY HAQ  HAQ  H 0 1 N N N 35.463 19.996 -18.272 7.253   -0.020  -0.670 HAQ  QUY 102 
QUY HAQA HAQA H 0 0 N N N 34.969 21.700 -18.509 6.902   -1.721  -0.281 HAQA QUY 103 
QUY HAR  HAR  H 0 1 N N N 32.959 19.404 -18.638 5.888   -1.019  1.870  HAR  QUY 104 
QUY HARA HARA H 0 0 N N N 33.416 20.193 -17.069 6.239   0.682   1.481  HARA QUY 105 
QUY HAS  HAS  H 0 1 N N N 32.507 22.328 -17.831 4.815   0.513   -0.542 HAS  QUY 106 
QUY HASA HASA H 0 0 N N N 32.182 21.656 -19.464 4.464   -1.188  -0.153 HASA QUY 107 
QUY HAT  HAT  H 0 1 N N N 30.431 20.282 -18.702 3.450   -0.486  1.998  HAT  QUY 108 
QUY HATA HATA H 0 0 N N N 31.022 20.319 -16.990 3.801   1.215   1.609  HATA QUY 109 
QUY HAU  HAU  H 0 1 N N N 29.345 21.811 -16.632 2.378   1.045   -0.414 HAU  QUY 110 
QUY HAUA HAUA H 0 0 N N N 30.387 22.992 -17.496 2.026   -0.656  -0.025 HAUA QUY 111 
QUY HAV  HAV  H 0 1 N N N 29.327 22.479 -19.609 1.012   0.046   2.126  HAV  QUY 112 
QUY HAVA HAVA H 0 0 N N N 28.388 21.128 -18.854 1.363   1.747   1.737  HAVA QUY 113 
QUY HAW  HAW  H 0 1 N N N 27.129 22.771 -17.487 -0.060  1.578   -0.286 HAW  QUY 114 
QUY HAWA HAWA H 0 0 N N N 28.069 24.112 -18.213 -0.411  -0.123  0.103  HAWA QUY 115 
QUY HAX  HAX  H 0 1 N N N 27.307 23.361 -20.487 -1.425  0.578   2.254  HAX  QUY 116 
QUY HAXA HAXA H 0 0 N N N 26.261 22.121 -19.677 -1.074  2.280   1.865  HAXA QUY 117 
QUY HAY  HAY  H 0 1 N N N 24.814 23.873 -20.225 -2.498  2.110   -0.158 HAY  QUY 118 
QUY HAYA HAYA H 0 0 N N N 25.180 24.097 -18.465 -2.849  0.409   0.231  HAYA QUY 119 
QUY HNBB HNBB H 0 0 N N N 24.985 26.163 -18.129 -5.158  1.796   0.137  HNBB QUY 120 
QUY HBC  HBC  H 0 1 N N N 26.904 27.986 -19.455 -5.911  1.979   2.952  HBC  QUY 121 
QUY HBD  HBD  H 0 1 N N N 24.850 28.507 -17.277 -7.512  2.251   0.370  HBD  QUY 122 
QUY HOBE HOBE H 0 0 N N N 26.236 30.428 -17.185 -8.452  2.148   3.114  HOBE QUY 123 
QUY HBF  HBF  H 0 1 N N N 26.538 26.948 -16.509 -7.331  0.040   2.466  HBF  QUY 124 
QUY HOBG HOBG H 0 0 N N N 27.305 28.363 -14.792 -6.406  0.121   -0.285 HOBG QUY 125 
QUY HBH  HBH  H 0 1 N N N 28.307 27.288 -18.076 -9.595  0.360   1.425  HBH  QUY 126 
QUY HBHA HBHA H 0 0 N N N 28.552 28.989 -17.494 -8.849  0.155   -0.178 HBHA QUY 127 
QUY HBI  HBI  H 0 1 N N N 30.302 27.477 -16.661 -8.051  -2.098  0.481  HBI  QUY 128 
QUY HBIA HBIA H 0 0 N N N 29.291 28.139 -15.315 -8.797  -1.893  2.084  HBIA QUY 129 
QUY HBJ  HBJ  H 0 1 N N N 28.145 26.041 -15.042 -11.022 -1.650  1.017  HBJ  QUY 130 
QUY HBJA HBJA H 0 0 N N N 28.863 25.378 -16.553 -10.276 -1.855  -0.586 HBJA QUY 131 
QUY HBK  HBK  H 0 1 N N N 30.146 24.408 -14.751 -9.478  -4.108  0.074  HBK  QUY 132 
QUY HBKA HBKA H 0 0 N N N 31.178 25.727 -15.423 -10.224 -3.903  1.677  HBKA QUY 133 
QUY HBL  HBL  H 0 1 N N N 30.440 27.238 -13.580 -12.449 -3.660  0.609  HBL  QUY 134 
QUY HBLA HBLA H 0 0 N N N 29.415 25.919 -12.909 -11.703 -3.865  -0.993 HBLA QUY 135 
QUY HBM  HBM  H 0 1 N N N 31.534 24.510 -12.757 -10.905 -6.118  -0.334 HBM  QUY 136 
QUY HBMA HBMA H 0 0 N N N 32.457 26.016 -13.140 -11.651 -5.913  1.269  HBMA QUY 137 
QUY HBN  HBN  H 0 1 N N N 30.474 26.208 -10.898 -13.876 -5.670  0.202  HBN  QUY 138 
QUY HBNA HBNA H 0 0 N N N 31.915 25.183 -10.595 -13.130 -5.875  -1.401 HBNA QUY 139 
QUY HBO  HBO  H 0 1 N N N 33.393 27.027 -11.311 -12.332 -8.128  -0.742 HBO  QUY 140 
QUY HBOA HBOA H 0 0 N N N 31.944 28.060 -11.635 -13.078 -7.923  0.861  HBOA QUY 141 
QUY HBP  HBP  H 0 1 N N N 31.367 27.731 -9.133  -15.303 -7.680  -0.206 HBP  QUY 142 
QUY HBPA HBPA H 0 0 N N N 33.026 27.093 -8.944  -14.557 -7.885  -1.809 HBPA QUY 143 
QUY HBQ  HBQ  H 0 1 N N N 33.686 29.252 -10.370 -13.759 -10.138 -1.149 HBQ  QUY 144 
QUY HBQA HBQA H 0 0 N N N 32.101 29.870 -9.756  -14.505 -9.933  0.454  HBQA QUY 145 
QUY HBR  HBR  H 0 1 N N N 33.164 28.974 -7.433  -16.730 -9.690  -0.613 HBR  QUY 146 
QUY HBRA HBRA H 0 0 N N N 34.683 29.374 -8.317  -15.984 -9.895  -2.216 HBRA QUY 147 
QUY HBS  HBS  H 0 1 N N N 32.439 31.393 -8.395  -15.186 -12.148 -1.557 HBS  QUY 148 
QUY HBSA HBSA H 0 0 N N N 33.348 31.203 -6.843  -15.932 -11.943 0.046  HBSA QUY 149 
QUY HBT  HBT  H 0 1 N N N 35.472 31.486 -8.274  -18.157 -11.700 -1.021 HBT  QUY 150 
QUY HBTA HBTA H 0 0 N N N 34.361 32.088 -9.566  -17.411 -11.905 -2.624 HBTA QUY 151 
QUY HBU  HBU  H 0 1 N N N 35.337 33.977 -8.261  -16.613 -14.158 -1.964 HBU  QUY 152 
QUY HBUA HBUA H 0 0 N N N 33.558 33.883 -8.031  -17.359 -13.953 -0.362 HBUA QUY 153 
QUY HBUB HBUB H 0 0 N N N 34.663 33.285 -6.747  -18.383 -14.038 -1.816 HBUB QUY 154 
QUY HBV  HBV  H 0 1 N N N 25.250 29.534 -20.347 -6.838  4.242   2.766  HBV  QUY 155 
QUY HBVA HBVA H 0 0 N N N 24.899 27.920 -21.015 -5.101  4.281   2.376  HBVA QUY 156 
QUY HBX  HBX  H 0 1 N N N 22.540 29.820 -20.853 -7.051  6.267   1.550  HBX  QUY 157 
QUY HBZ  HBZ  H 0 1 N N N 20.505 29.477 -19.913 -7.055  7.465   -0.607 HBZ  QUY 158 
QUY HOCA HOCA H 0 0 N N N 20.922 29.733 -17.556 -8.927  6.063   -0.109 HOCA QUY 159 
QUY HCB  HCB  H 0 1 N N N 21.598 27.290 -18.101 -6.034  4.827   -1.759 HCB  QUY 160 
QUY HOCC HOCC H 0 0 N N N 19.299 26.746 -18.102 -7.437  6.115   -3.203 HOCC QUY 161 
QUY HCD  HCD  H 0 1 N N N 20.681 25.504 -19.470 -3.974  6.090   -2.244 HCD  QUY 162 
QUY HOCE HOCE H 0 0 N N N 20.010 26.075 -21.624 -3.817  8.300   -1.350 HOCE QUY 163 
QUY HCF  HCF  H 0 1 N N N 23.118 26.333 -19.829 -4.115  4.896   -0.091 HCF  QUY 164 
QUY HNDA HNDA H 0 0 N N N 23.057 26.396 -22.886 -1.872  5.577   -1.301 HNDA QUY 165 
QUY HDB  HDB  H 0 1 N N N 24.170 24.126 -23.736 -0.470  7.854   -0.392 HDB  QUY 166 
QUY HDBA HDBA H 0 0 N N N 22.469 23.604 -23.658 -0.129  6.505   0.718  HDBA QUY 167 
QUY HDD  HDD  H 0 1 N N N 24.045 23.975 -26.326 1.068   4.536   -0.051 HDD  QUY 168 
QUY HDE  HDE  H 0 1 N N N 23.526 25.236 -28.396 2.699   3.627   -1.655 HDE  QUY 169 
QUY HDF  HDF  H 0 1 N N N 22.022 27.205 -28.338 3.114   4.794   -3.784 HDF  QUY 170 
QUY HDG  HDG  H 0 1 N N N 21.016 27.947 -26.186 1.896   6.869   -4.308 HDG  QUY 171 
QUY HDH  HDH  H 0 1 N N N 21.539 26.693 -24.106 0.258   7.773   -2.707 HDH  QUY 172 
# 
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 
QUY CAB CAA  SING N N 1   
QUY CAA HAA  SING N N 2   
QUY CAA HAAA SING N N 3   
QUY CAA HAAB SING N N 4   
QUY CAC CAB  SING N N 5   
QUY CAB HAB  SING N N 6   
QUY CAB HABA SING N N 7   
QUY CAD CAC  SING N N 8   
QUY CAC HAC  SING N N 9   
QUY CAC HACA SING N N 10  
QUY CAE CAD  SING N N 11  
QUY CAD HAD  SING N N 12  
QUY CAD HADA SING N N 13  
QUY CAF CAE  SING N N 14  
QUY CAE HAE  SING N N 15  
QUY CAE HAEA SING N N 16  
QUY CAG CAF  SING N N 17  
QUY CAF HAF  SING N N 18  
QUY CAF HAFA SING N N 19  
QUY CAH CAG  SING N N 20  
QUY CAG HAG  SING N N 21  
QUY CAG HAGA SING N N 22  
QUY CAI CAH  SING N N 23  
QUY CAH HAH  SING N N 24  
QUY CAH HAHA SING N N 25  
QUY CAJ CAI  SING N N 26  
QUY CAI HAI  SING N N 27  
QUY CAI HAIA SING N N 28  
QUY CAJ CAK  SING N N 29  
QUY CAJ HAJ  SING N N 30  
QUY CAJ HAJA SING N N 31  
QUY CAL CAK  SING N N 32  
QUY CAK HAK  SING N N 33  
QUY CAK HAKA SING N N 34  
QUY CAL CAM  SING N N 35  
QUY CAL HAL  SING N N 36  
QUY CAL HALA SING N N 37  
QUY CAM CAN  SING N N 38  
QUY CAM HAM  SING N N 39  
QUY CAM HAMA SING N N 40  
QUY CAN CAO  SING N N 41  
QUY CAN HAN  SING N N 42  
QUY CAN HANA SING N N 43  
QUY CAO CAP  SING N N 44  
QUY CAO HAO  SING N N 45  
QUY CAO HAOA SING N N 46  
QUY CAP CAQ  SING N N 47  
QUY CAP HAP  SING N N 48  
QUY CAP HAPA SING N N 49  
QUY CAQ CAR  SING N N 50  
QUY CAQ HAQ  SING N N 51  
QUY CAQ HAQA SING N N 52  
QUY CAS CAR  SING N N 53  
QUY CAR HAR  SING N N 54  
QUY CAR HARA SING N N 55  
QUY CAS CAT  SING N N 56  
QUY CAS HAS  SING N N 57  
QUY CAS HASA SING N N 58  
QUY CAT CAU  SING N N 59  
QUY CAT HAT  SING N N 60  
QUY CAT HATA SING N N 61  
QUY CAV CAU  SING N N 62  
QUY CAU HAU  SING N N 63  
QUY CAU HAUA SING N N 64  
QUY CAV CAW  SING N N 65  
QUY CAV HAV  SING N N 66  
QUY CAV HAVA SING N N 67  
QUY CAX CAW  SING N N 68  
QUY CAW HAW  SING N N 69  
QUY CAW HAWA SING N N 70  
QUY CAX CAY  SING N N 71  
QUY CAX HAX  SING N N 72  
QUY CAX HAXA SING N N 73  
QUY CAZ CAY  SING N N 74  
QUY CAY HAY  SING N N 75  
QUY CAY HAYA SING N N 76  
QUY OBA CAZ  DOUB N N 77  
QUY CAZ NBB  SING N N 78  
QUY CBC NBB  SING N N 79  
QUY NBB HNBB SING N N 80  
QUY CBV CBC  SING N N 81  
QUY CBC CBD  SING N N 82  
QUY CBC HBC  SING N N 83  
QUY OBE CBD  SING N N 84  
QUY CBD CBF  SING N N 85  
QUY CBD HBD  SING N N 86  
QUY OBE HOBE SING N N 87  
QUY CBH CBF  SING N N 88  
QUY CBF OBG  SING N N 89  
QUY CBF HBF  SING N N 90  
QUY OBG HOBG SING N N 91  
QUY CBH CBI  SING N N 92  
QUY CBH HBH  SING N N 93  
QUY CBH HBHA SING N N 94  
QUY CBI CBJ  SING N N 95  
QUY CBI HBI  SING N N 96  
QUY CBI HBIA SING N N 97  
QUY CBJ CBK  SING N N 98  
QUY CBJ HBJ  SING N N 99  
QUY CBJ HBJA SING N N 100 
QUY CBK CBL  SING N N 101 
QUY CBK HBK  SING N N 102 
QUY CBK HBKA SING N N 103 
QUY CBL CBM  SING N N 104 
QUY CBL HBL  SING N N 105 
QUY CBL HBLA SING N N 106 
QUY CBM CBN  SING N N 107 
QUY CBM HBM  SING N N 108 
QUY CBM HBMA SING N N 109 
QUY CBN CBO  SING N N 110 
QUY CBN HBN  SING N N 111 
QUY CBN HBNA SING N N 112 
QUY CBO CBP  SING N N 113 
QUY CBO HBO  SING N N 114 
QUY CBO HBOA SING N N 115 
QUY CBQ CBP  SING N N 116 
QUY CBP HBP  SING N N 117 
QUY CBP HBPA SING N N 118 
QUY CBQ CBR  SING N N 119 
QUY CBQ HBQ  SING N N 120 
QUY CBQ HBQA SING N N 121 
QUY CBR CBS  SING N N 122 
QUY CBR HBR  SING N N 123 
QUY CBR HBRA SING N N 124 
QUY CBT CBS  SING N N 125 
QUY CBS HBS  SING N N 126 
QUY CBS HBSA SING N N 127 
QUY CBT CBU  SING N N 128 
QUY CBT HBT  SING N N 129 
QUY CBT HBTA SING N N 130 
QUY CBU HBU  SING N N 131 
QUY CBU HBUA SING N N 132 
QUY CBU HBUB SING N N 133 
QUY CBV OBW  SING N N 134 
QUY CBV HBV  SING N N 135 
QUY CBV HBVA SING N N 136 
QUY CBX OBW  SING N N 137 
QUY OBY CBX  SING N N 138 
QUY CBX CBZ  SING N N 139 
QUY CBX HBX  SING N N 140 
QUY OBY CCF  SING N N 141 
QUY CBZ CCB  SING N N 142 
QUY CBZ OCA  SING N N 143 
QUY CBZ HBZ  SING N N 144 
QUY OCA HOCA SING N N 145 
QUY CCD CCB  SING N N 146 
QUY CCB OCC  SING N N 147 
QUY CCB HCB  SING N N 148 
QUY OCC HOCC SING N N 149 
QUY OCE CCD  SING N N 150 
QUY CCF CCD  SING N N 151 
QUY CCD HCD  SING N N 152 
QUY OCE HOCE SING N N 153 
QUY CDA CCF  SING N N 154 
QUY CCF HCF  SING N N 155 
QUY NDA CDA  SING N N 156 
QUY CDA ODA  DOUB N N 157 
QUY CDB NDA  SING N N 158 
QUY NDA HNDA SING N N 159 
QUY CDC CDB  SING N N 160 
QUY CDB HDB  SING N N 161 
QUY CDB HDBA SING N N 162 
QUY CDD CDC  DOUB Y N 163 
QUY CDC CDH  SING Y N 164 
QUY CDE CDD  SING Y N 165 
QUY CDD HDD  SING N N 166 
QUY CDE CDF  DOUB Y N 167 
QUY CDE HDE  SING N N 168 
QUY CDF CDG  SING Y N 169 
QUY CDF HDF  SING N N 170 
QUY CDG CDH  DOUB Y N 171 
QUY CDG HDG  SING N N 172 
QUY CDH HDH  SING N N 173 
# 
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 
QUY SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NCc2ccccc2)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" 
QUY SMILES           CACTVS               3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)NCc2ccccc2)[CH](O)[CH](O)CCCCCCCCCCCCCC" 
QUY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)NCc2ccccc2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" 
QUY SMILES           "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)C(=O)NCc2ccccc2)O)O)O)C(C(CCCCCCCCCCCCCC)O)O" 
QUY InChI            InChI                1.03  
;InChI=1S/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50(61)59-48(51(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-54(65)52(63)53(64)55(68-57)56(66)58-45-47-41-37-36-38-42-47/h36-38,41-42,48-49,51-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,51-,52-,53+,54+,55-,57-/m0/s1
;
QUY InChIKey         InChI                1.03  VILJJKVIHWALNM-YERUKUFISA-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 
QUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QUY "Create component"     2011-03-01 RCSB 
QUY "Modify aromatic_flag" 2011-06-04 RCSB 
QUY "Modify descriptor"    2011-06-04 RCSB 
# 
