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 #