data_QWV # _chem_comp.id QWV _chem_comp.name "N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C59 H107 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-20 _chem_comp.pdbx_modified_date 2018-03-29 _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 974.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QWV _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 6BNL _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 QWV C1 C1 C 0 1 N N N 6.404 -21.860 19.424 6.309 -4.064 0.749 C1 QWV 1 QWV C2 C2 C 0 1 N N S 7.462 -21.228 20.368 6.292 -2.564 1.050 C2 QWV 2 QWV N2 N1 N 0 1 N N N 6.923 -21.199 21.712 5.238 -1.920 0.262 N2 QWV 3 QWV C3 C3 C 0 1 N N R 7.829 -19.801 19.948 7.647 -1.955 0.683 C3 QWV 4 QWV O3 O1 O 0 1 N N N 8.276 -19.899 18.608 8.680 -2.614 1.418 O3 QWV 5 QWV C4 C4 C 0 1 N N N 9.009 -19.287 20.819 7.647 -0.465 1.028 C4 QWV 6 QWV C5 C5 C 0 1 N N N 9.354 -17.842 20.474 8.953 0.170 0.548 C5 QWV 7 QWV C6 C6 C 0 1 N N N 10.175 -17.226 21.586 8.953 1.661 0.894 C6 QWV 8 QWV C7 C7 C 0 1 N N N 11.049 -16.097 21.030 10.260 2.296 0.414 C7 QWV 9 QWV C8 C8 C 0 1 N N N 11.473 -15.235 22.215 10.260 3.786 0.759 C8 QWV 10 QWV C9 C9 C 0 1 N N N 12.865 -14.669 22.006 11.566 4.421 0.279 C9 QWV 11 QWV C10 C10 C 0 1 N N N 12.845 -13.156 22.134 11.566 5.912 0.624 C10 QWV 12 QWV C11 C11 C 0 1 N N N 13.553 -12.630 20.892 12.873 6.547 0.144 C11 QWV 13 QWV C12 C12 C 0 1 N N N 13.868 -11.147 21.026 12.873 8.037 0.490 C12 QWV 14 QWV C13 C13 C 0 1 N N N 15.166 -10.882 20.251 14.179 8.672 0.010 C13 QWV 15 QWV C14 C14 C 0 1 N N N 14.935 -9.950 19.067 14.179 10.163 0.355 C14 QWV 16 QWV C15 C15 C 0 1 N N N 15.031 -10.725 17.752 15.486 10.797 -0.125 C15 QWV 17 QWV C16 C16 C 0 1 N N N 15.825 -9.925 16.738 15.486 12.288 0.221 C16 QWV 18 QWV C17 C17 C 0 1 N N N 15.375 -10.324 15.343 16.792 12.923 -0.260 C17 QWV 19 QWV C18 C18 C 0 1 N N N 16.145 -9.509 14.282 16.792 14.413 0.086 C18 QWV 20 QWV C1A C19 C 0 1 N N S 4.052 -21.992 19.095 6.705 -5.646 -1.007 C1A QWV 21 QWV O1A O2 O 0 1 N N N 5.107 -21.303 19.684 6.661 -4.271 -0.620 O1A QWV 22 QWV C2A C20 C 0 1 N N R 2.789 -21.130 19.133 7.327 -5.765 -2.401 C2A QWV 23 QWV O2A O3 O 0 1 N N N 3.034 -19.875 18.529 8.632 -5.182 -2.393 O2A QWV 24 QWV C3A C21 C 0 1 N N S 2.279 -20.970 20.602 6.442 -5.027 -3.410 C3A QWV 25 QWV O3A O4 O 0 1 N N N 1.034 -20.221 20.599 6.976 -5.194 -4.725 O3A QWV 26 QWV C4A C22 C 0 1 N N R 2.038 -22.358 21.241 5.027 -5.609 -3.354 C4A QWV 27 QWV O4A O5 O 0 1 N N N 0.915 -22.987 20.602 5.059 -6.982 -3.746 O4A QWV 28 QWV C5M C23 C 0 1 N N R 3.308 -23.236 21.098 4.494 -5.496 -1.923 C5M QWV 29 QWV O6A O6 O 0 1 N N N 3.805 -23.277 19.743 5.379 -6.178 -1.031 O6A QWV 30 QWV CAA C24 C 0 1 N N N 7.041 -22.218 22.555 3.972 -1.895 0.724 CAA QWV 31 QWV OAA O7 O 0 1 N N N 7.650 -23.256 22.308 3.705 -2.406 1.791 OAA QWV 32 QWV CAB C25 C 0 1 N N N 6.353 -21.966 23.906 2.888 -1.232 -0.086 CAB QWV 33 QWV CAC C26 C 0 1 N N N 7.346 -22.132 25.064 1.555 -1.344 0.658 CAC QWV 34 QWV CAD C27 C 0 1 N N N 8.341 -20.984 25.178 0.454 -0.671 -0.165 CAD QWV 35 QWV CAE C28 C 0 1 N N N 9.461 -21.510 26.087 -0.878 -0.782 0.579 CAE QWV 36 QWV CAF C29 C 0 1 N N N 10.270 -20.371 26.707 -1.979 -0.109 -0.243 CAF QWV 37 QWV CAG C30 C 0 1 N N N 11.569 -20.941 27.281 -3.311 -0.221 0.501 CAG QWV 38 QWV CAH C31 C 0 1 N N N 12.618 -19.835 27.390 -4.412 0.452 -0.322 CAH QWV 39 QWV CAI C32 C 0 1 N N N 13.743 -20.245 28.348 -5.745 0.341 0.422 CAI QWV 40 QWV CAJ C33 C 0 1 N N N 14.965 -20.713 27.540 -6.846 1.014 -0.400 CAJ QWV 41 QWV CAK C34 C 0 1 N N N 15.633 -21.901 28.223 -8.178 0.902 0.343 CAK QWV 42 QWV CAL C35 C 0 1 N N N 16.950 -22.194 27.520 -9.279 1.575 -0.479 CAL QWV 43 QWV CAM C36 C 0 1 N N N 17.022 -23.668 27.179 -10.611 1.464 0.265 CAM QWV 44 QWV CAN C37 C 0 1 N N N 17.567 -24.498 28.354 -11.712 2.137 -0.558 CAN QWV 45 QWV CAO C38 C 0 1 N N N 16.742 -25.786 28.484 -13.045 2.025 0.186 CAO QWV 46 QWV CAP C39 C 0 1 N N N 17.292 -26.642 29.636 -14.146 2.698 -0.636 CAP QWV 47 QWV CAQ C40 C 0 1 N N N 16.323 -26.545 30.810 -15.478 2.587 0.108 CAQ QWV 48 QWV CAR C41 C 0 1 N N N 16.563 -27.617 31.858 -16.579 3.260 -0.715 CAR QWV 49 QWV CAS C42 C 0 1 N N N 15.985 -27.182 33.214 -17.911 3.148 0.029 CAS QWV 50 QWV CAT C43 C 0 1 N N N 14.442 -27.194 33.241 -19.012 3.821 -0.793 CAT QWV 51 QWV CAU C44 C 0 1 N N N 13.945 -26.219 34.318 -20.345 3.710 -0.049 CAU QWV 52 QWV CAV C45 C 0 1 N N N 12.631 -25.568 33.901 -21.445 4.382 -0.872 CAV QWV 53 QWV CAW C46 C 0 1 N N N 12.531 -24.201 34.568 -22.778 4.271 -0.128 CAW QWV 54 QWV CAX C47 C 0 1 N N N 12.056 -23.134 33.560 -23.879 4.944 -0.950 CAX QWV 55 QWV CAY C48 C 0 1 N N N 13.076 -21.991 33.522 -25.211 4.833 -0.207 CAY QWV 56 QWV CAZ C49 C 0 1 N N N 12.517 -20.815 32.734 -26.312 5.505 -1.029 CAZ QWV 57 QWV CCI C50 C 0 1 N N N 2.765 -25.404 23.890 1.325 -6.418 -0.285 CCI QWV 58 QWV CCL C51 C 0 1 Y N N 3.482 -26.821 27.489 -1.336 -6.715 2.422 CCL QWV 59 QWV CCM C52 C 0 1 Y N N 3.812 -25.937 28.542 -1.136 -7.658 3.413 CCM QWV 60 QWV CCN C53 C 0 1 Y N N 4.592 -26.387 29.621 -1.718 -7.490 4.655 CCN QWV 61 QWV CCO C54 C 0 1 Y N N 5.009 -27.729 29.681 -2.501 -6.379 4.907 CCO QWV 62 QWV CCP C55 C 0 1 Y N N 4.661 -28.625 28.652 -2.701 -5.436 3.917 CCP QWV 63 QWV CCQ C56 C 0 1 Y N N 3.900 -28.172 27.553 -2.119 -5.604 2.674 CCQ QWV 64 QWV C6C C57 C 0 1 N N N 3.144 -24.641 21.637 3.103 -6.130 -1.845 C6C QWV 65 QWV O6C O8 O 0 1 N N N 3.423 -24.541 23.044 2.549 -5.919 -0.520 O6C QWV 66 QWV OCI O9 O 0 1 N N N 1.656 -25.889 23.650 0.737 -7.010 -1.158 OCI QWV 67 QWV CCJ C58 C 0 1 N N N 3.539 -25.730 25.197 0.685 -6.238 1.068 CCJ QWV 68 QWV CCK C59 C 0 1 N N N 2.649 -26.327 26.306 -0.697 -6.895 1.070 CCK QWV 69 QWV H1 H1 H 0 1 N N N 6.372 -22.947 19.591 7.040 -4.555 1.391 H1 QWV 70 QWV H2 H2 H 0 1 N N N 6.683 -21.658 18.379 5.320 -4.483 0.938 H2 QWV 71 QWV H3 H3 H 0 1 N N N 8.369 -21.849 20.342 6.099 -2.408 2.111 H3 QWV 72 QWV H4 H4 H 0 1 N N N 6.442 -20.377 22.018 5.451 -1.511 -0.591 H4 QWV 73 QWV H5 H5 H 0 1 N N N 6.961 -19.133 20.051 7.824 -2.080 -0.385 H5 QWV 74 QWV H6 H6 H 0 1 N N N 8.519 -19.037 18.291 8.547 -2.607 2.375 H6 QWV 75 QWV H7 H7 H 0 1 N N N 8.725 -19.346 21.880 6.804 0.022 0.537 H7 QWV 76 QWV H8 H8 H 0 1 N N N 9.891 -19.920 20.640 7.558 -0.342 2.108 H8 QWV 77 QWV H9 H9 H 0 1 N N N 9.932 -17.819 19.539 9.796 -0.317 1.039 H9 QWV 78 QWV H10 H10 H 0 1 N N N 8.425 -17.267 20.345 9.042 0.048 -0.531 H10 QWV 79 QWV H11 H11 H 0 1 N N N 9.501 -16.820 22.354 8.111 2.148 0.403 H11 QWV 80 QWV H12 H12 H 0 1 N N N 10.818 -17.998 22.034 8.865 1.783 1.973 H12 QWV 81 QWV H13 H13 H 0 1 N N N 11.936 -16.516 20.532 11.102 1.809 0.905 H13 QWV 82 QWV H14 H14 H 0 1 N N N 10.475 -15.494 20.311 10.348 2.173 -0.666 H14 QWV 83 QWV H15 H15 H 0 1 N N N 10.761 -14.405 22.329 9.417 4.273 0.268 H15 QWV 84 QWV H16 H16 H 0 1 N N N 11.468 -15.850 23.127 10.172 3.909 1.839 H16 QWV 85 QWV H17 H17 H 0 1 N N N 13.221 -14.943 21.002 12.409 3.934 0.770 H17 QWV 86 QWV H18 H18 H 0 1 N N N 13.544 -15.088 22.763 11.655 4.299 -0.801 H18 QWV 87 QWV H19 H19 H 0 1 N N N 13.379 -12.841 23.043 10.724 6.398 0.133 H19 QWV 88 QWV H20 H20 H 0 1 N N N 11.809 -12.787 22.170 11.478 6.034 1.704 H20 QWV 89 QWV H21 H21 H 0 1 N N N 12.903 -12.781 20.017 13.715 6.060 0.635 H21 QWV 90 QWV H22 H22 H 0 1 N N N 14.492 -13.185 20.752 12.961 6.424 -0.935 H22 QWV 91 QWV H23 H23 H 0 1 N N N 14.003 -10.885 22.086 12.030 8.524 -0.001 H23 QWV 92 QWV H24 H24 H 0 1 N N N 13.048 -10.549 20.602 12.784 8.160 1.569 H24 QWV 93 QWV H25 H25 H 0 1 N N N 15.561 -11.839 19.880 15.022 8.185 0.501 H25 QWV 94 QWV H26 H26 H 0 1 N N N 15.899 -10.421 20.930 14.268 8.549 -1.070 H26 QWV 95 QWV H27 H27 H 0 1 N N N 15.697 -9.156 19.076 13.337 10.649 -0.136 H27 QWV 96 QWV H28 H28 H 0 1 N N N 13.935 -9.499 19.150 14.091 10.285 1.435 H28 QWV 97 QWV H29 H29 H 0 1 N N N 14.019 -10.907 17.361 16.328 10.311 0.366 H29 QWV 98 QWV H30 H30 H 0 1 N N N 15.533 -11.687 17.932 15.574 10.675 -1.204 H30 QWV 99 QWV H31 H31 H 0 1 N N N 16.898 -10.138 16.856 14.643 12.775 -0.271 H31 QWV 100 QWV H32 H32 H 0 1 N N N 15.646 -8.851 16.892 15.397 12.411 1.300 H32 QWV 101 QWV H33 H33 H 0 1 N N N 14.297 -10.130 15.239 17.635 12.436 0.231 H33 QWV 102 QWV H34 H34 H 0 1 N N N 15.571 -11.396 15.191 16.881 12.800 -1.339 H34 QWV 103 QWV H35 H35 H 0 1 N N N 15.811 -9.806 13.277 15.950 14.900 -0.405 H35 QWV 104 QWV H36 H36 H 0 1 N N N 15.950 -8.437 14.431 16.704 14.536 1.165 H36 QWV 105 QWV H37 H37 H 0 1 N N N 17.223 -9.703 14.382 17.723 14.866 -0.256 H37 QWV 106 QWV H38 H38 H 0 1 N N N 4.289 -22.180 18.038 7.308 -6.206 -0.291 H38 QWV 107 QWV H39 H39 H 0 1 N N N 2.006 -21.657 18.569 7.398 -6.816 -2.680 H39 QWV 108 QWV H40 H40 H 0 1 N N N 2.243 -19.349 18.559 9.245 -5.598 -1.771 H40 QWV 109 QWV H41 H41 H 0 1 N N N 3.043 -20.436 21.186 6.411 -3.966 -3.160 H41 QWV 110 QWV H42 H42 H 0 1 N N N 0.721 -20.122 21.491 7.874 -4.853 -4.832 H42 QWV 111 QWV H43 H43 H 0 1 N N N 1.831 -22.218 22.312 4.377 -5.052 -4.029 H43 QWV 112 QWV H44 H44 H 0 1 N N N 0.765 -23.840 20.993 5.391 -7.128 -4.642 H44 QWV 113 QWV H45 H45 H 0 1 N N N 4.081 -22.754 21.715 4.431 -4.445 -1.640 H45 QWV 114 QWV H46 H46 H 0 1 N N N 5.951 -20.942 23.920 3.135 -0.181 -0.233 H46 QWV 115 QWV H47 H47 H 0 1 N N N 5.530 -22.685 24.031 2.805 -1.725 -1.055 H47 QWV 116 QWV H48 H48 H 0 1 N N N 6.778 -22.196 26.004 1.308 -2.395 0.805 H48 QWV 117 QWV H49 H49 H 0 1 N N N 7.907 -23.066 24.911 1.638 -0.851 1.626 H49 QWV 118 QWV H50 H50 H 0 1 N N N 8.740 -20.720 24.188 0.702 0.381 -0.312 H50 QWV 119 QWV H51 H51 H 0 1 N N N 7.862 -20.102 25.627 0.372 -1.163 -1.133 H51 QWV 120 QWV H52 H52 H 0 1 N N N 9.013 -22.109 26.894 -1.125 -1.833 0.726 H52 QWV 121 QWV H53 H53 H 0 1 N N N 10.135 -22.143 25.491 -0.796 -0.289 1.548 H53 QWV 122 QWV H54 H54 H 0 1 N N N 10.504 -19.622 25.936 -1.732 0.942 -0.390 H54 QWV 123 QWV H55 H55 H 0 1 N N N 9.687 -19.899 27.511 -2.062 -0.602 -1.212 H55 QWV 124 QWV H56 H56 H 0 1 N N N 11.374 -21.359 28.280 -3.559 -1.272 0.647 H56 QWV 125 QWV H57 H57 H 0 1 N N N 11.943 -21.735 26.618 -3.229 0.272 1.469 H57 QWV 126 QWV H58 H58 H 0 1 N N N 13.044 -19.643 26.394 -4.165 1.503 -0.469 H58 QWV 127 QWV H59 H59 H 0 1 N N N 12.139 -18.919 27.767 -4.495 -0.041 -1.291 H59 QWV 128 QWV H60 H60 H 0 1 N N N 14.025 -19.384 28.972 -5.992 -0.710 0.569 H60 QWV 129 QWV H61 H61 H 0 1 N N N 13.394 -21.066 28.992 -5.662 0.834 1.391 H61 QWV 130 QWV H62 H62 H 0 1 N N N 15.687 -19.886 27.464 -6.598 2.065 -0.548 H62 QWV 131 QWV H63 H63 H 0 1 N N N 14.640 -21.010 26.532 -6.928 0.521 -1.369 H63 QWV 132 QWV H64 H64 H 0 1 N N N 14.976 -22.781 28.160 -8.425 -0.149 0.490 H64 QWV 133 QWV H65 H65 H 0 1 N N N 15.823 -21.661 29.279 -8.096 1.395 1.312 H65 QWV 134 QWV H66 H66 H 0 1 N N N 17.787 -21.930 28.183 -9.032 2.626 -0.626 H66 QWV 135 QWV H67 H67 H 0 1 N N N 17.013 -21.600 26.596 -9.361 1.082 -1.448 H67 QWV 136 QWV H68 H68 H 0 1 N N N 16.012 -24.026 26.928 -10.859 0.412 0.412 H68 QWV 137 QWV H69 H69 H 0 1 N N N 17.684 -23.801 26.311 -10.529 1.957 1.234 H69 QWV 138 QWV H70 H70 H 0 1 N N N 18.621 -24.753 28.168 -11.465 3.188 -0.705 H70 QWV 139 QWV H71 H71 H 0 1 N N N 17.489 -23.915 29.284 -11.795 1.644 -1.526 H71 QWV 140 QWV H72 H72 H 0 1 N N N 15.692 -25.528 28.689 -13.292 0.974 0.333 H72 QWV 141 QWV H73 H73 H 0 1 N N N 16.803 -26.355 27.545 -12.962 2.518 1.155 H73 QWV 142 QWV H74 H74 H 0 1 N N N 17.380 -27.689 29.312 -13.898 3.749 -0.783 H74 QWV 143 QWV H75 H75 H 0 1 N N N 18.281 -26.267 29.938 -14.228 2.205 -1.605 H75 QWV 144 QWV H76 H76 H 0 1 N N N 16.440 -25.559 31.282 -15.725 1.535 0.255 H76 QWV 145 QWV H77 H77 H 0 1 N N N 15.297 -26.649 30.429 -15.396 3.079 1.076 H77 QWV 146 QWV H78 H78 H 0 1 N N N 16.076 -28.550 31.539 -16.332 4.311 -0.862 H78 QWV 147 QWV H79 H79 H 0 1 N N N 17.645 -27.785 31.963 -16.661 2.767 -1.684 H79 QWV 148 QWV H80 H80 H 0 1 N N N 16.355 -27.869 33.990 -18.159 2.097 0.176 H80 QWV 149 QWV H81 H81 H 0 1 N N N 16.332 -26.161 33.432 -17.829 3.641 0.998 H81 QWV 150 QWV H82 H82 H 0 1 N N N 14.055 -26.885 32.259 -18.765 4.872 -0.940 H82 QWV 151 QWV H83 H83 H 0 1 N N N 14.087 -28.209 33.472 -19.095 3.328 -1.762 H83 QWV 152 QWV H84 H84 H 0 1 N N N 13.791 -26.769 35.258 -20.592 2.658 0.097 H84 QWV 153 QWV H85 H85 H 0 1 N N N 14.702 -25.436 34.471 -20.262 4.202 0.919 H85 QWV 154 QWV H86 H86 H 0 1 N N N 12.607 -25.449 32.808 -21.198 5.434 -1.019 H86 QWV 155 QWV H87 H87 H 0 1 N N N 11.788 -26.198 34.220 -21.528 3.890 -1.841 H87 QWV 156 QWV H88 H88 H 0 1 N N N 13.520 -23.916 34.956 -23.025 3.220 0.019 H88 QWV 157 QWV H89 H89 H 0 1 N N N 11.813 -24.257 35.399 -22.695 4.764 0.841 H89 QWV 158 QWV H90 H90 H 0 1 N N N 11.076 -22.743 33.872 -23.632 5.995 -1.097 H90 QWV 159 QWV H91 H91 H 0 1 N N N 11.970 -23.584 32.560 -23.961 4.451 -1.919 H91 QWV 160 QWV H92 H92 H 0 1 N N N 14.000 -22.344 33.041 -25.458 3.781 -0.060 H92 QWV 161 QWV H93 H93 H 0 1 N N N 13.298 -21.667 34.550 -25.129 5.325 0.762 H93 QWV 162 QWV H94 H94 H 0 1 N N N 13.257 -20.002 32.714 -26.395 5.013 -1.998 H94 QWV 163 QWV H95 H95 H 0 1 N N N 12.296 -21.135 31.705 -27.261 5.426 -0.499 H95 QWV 164 QWV H96 H96 H 0 1 N N N 11.594 -20.458 33.214 -26.065 6.557 -1.176 H96 QWV 165 QWV H97 H97 H 0 1 N N N 3.464 -24.915 28.517 -0.524 -8.526 3.216 H97 QWV 166 QWV H98 H98 H 0 1 N N N 4.872 -25.700 30.406 -1.562 -8.228 5.429 H98 QWV 167 QWV H99 H99 H 0 1 N N N 5.598 -28.073 30.519 -2.956 -6.248 5.878 H99 QWV 168 QWV H100 H100 H 0 0 N N N 4.976 -29.657 28.704 -3.313 -4.568 4.114 H100 QWV 169 QWV H101 H101 H 0 0 N N N 3.636 -28.857 26.760 -2.276 -4.867 1.900 H101 QWV 170 QWV H102 H102 H 0 0 N N N 2.117 -25.000 21.472 2.453 -5.670 -2.588 H102 QWV 171 QWV H103 H103 H 0 0 N N N 3.854 -25.326 21.151 3.180 -7.200 -2.041 H103 QWV 172 QWV H104 H104 H 0 0 N N N 4.333 -26.454 24.960 1.310 -6.703 1.830 H104 QWV 173 QWV H105 H105 H 0 0 N N N 3.991 -24.801 25.575 0.582 -5.174 1.283 H105 QWV 174 QWV H106 H106 H 0 0 N N N 1.951 -25.554 26.659 -0.593 -7.958 0.855 H106 QWV 175 QWV H107 H107 H 0 0 N N N 2.081 -27.173 25.891 -1.321 -6.429 0.307 H107 QWV 176 # 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 QWV C18 C17 SING N N 1 QWV C17 C16 SING N N 2 QWV C16 C15 SING N N 3 QWV C15 C14 SING N N 4 QWV O2A C2A SING N N 5 QWV O3 C3 SING N N 6 QWV C14 C13 SING N N 7 QWV C1A C2A SING N N 8 QWV C1A O1A SING N N 9 QWV C1A O6A SING N N 10 QWV C2A C3A SING N N 11 QWV C1 O1A SING N N 12 QWV C1 C2 SING N N 13 QWV O6A C5M SING N N 14 QWV C3 C2 SING N N 15 QWV C3 C4 SING N N 16 QWV C13 C12 SING N N 17 QWV C2 N2 SING N N 18 QWV C5 C4 SING N N 19 QWV C5 C6 SING N N 20 QWV O3A C3A SING N N 21 QWV O4A C4A SING N N 22 QWV C3A C4A SING N N 23 QWV C11 C12 SING N N 24 QWV C11 C10 SING N N 25 QWV C7 C6 SING N N 26 QWV C7 C8 SING N N 27 QWV C5M C4A SING N N 28 QWV C5M C6C SING N N 29 QWV C6C O6C SING N N 30 QWV N2 CAA SING N N 31 QWV C9 C10 SING N N 32 QWV C9 C8 SING N N 33 QWV OAA CAA DOUB N N 34 QWV CAA CAB SING N N 35 QWV O6C CCI SING N N 36 QWV OCI CCI DOUB N N 37 QWV CCI CCJ SING N N 38 QWV CAB CAC SING N N 39 QWV CAC CAD SING N N 40 QWV CAD CAE SING N N 41 QWV CCJ CCK SING N N 42 QWV CAE CAF SING N N 43 QWV CCK CCL SING N N 44 QWV CAF CAG SING N N 45 QWV CAM CAL SING N N 46 QWV CAM CAN SING N N 47 QWV CAG CAH SING N N 48 QWV CAH CAI SING N N 49 QWV CCL CCQ DOUB Y N 50 QWV CCL CCM SING Y N 51 QWV CAL CAK SING N N 52 QWV CAJ CAK SING N N 53 QWV CAJ CAI SING N N 54 QWV CCQ CCP SING Y N 55 QWV CAN CAO SING N N 56 QWV CAO CAP SING N N 57 QWV CCM CCN DOUB Y N 58 QWV CCP CCO DOUB Y N 59 QWV CCN CCO SING Y N 60 QWV CAP CAQ SING N N 61 QWV CAQ CAR SING N N 62 QWV CAR CAS SING N N 63 QWV CAZ CAY SING N N 64 QWV CAS CAT SING N N 65 QWV CAT CAU SING N N 66 QWV CAY CAX SING N N 67 QWV CAX CAW SING N N 68 QWV CAV CAU SING N N 69 QWV CAV CAW SING N N 70 QWV C1 H1 SING N N 71 QWV C1 H2 SING N N 72 QWV C2 H3 SING N N 73 QWV N2 H4 SING N N 74 QWV C3 H5 SING N N 75 QWV O3 H6 SING N N 76 QWV C4 H7 SING N N 77 QWV C4 H8 SING N N 78 QWV C5 H9 SING N N 79 QWV C5 H10 SING N N 80 QWV C6 H11 SING N N 81 QWV C6 H12 SING N N 82 QWV C7 H13 SING N N 83 QWV C7 H14 SING N N 84 QWV C8 H15 SING N N 85 QWV C8 H16 SING N N 86 QWV C9 H17 SING N N 87 QWV C9 H18 SING N N 88 QWV C10 H19 SING N N 89 QWV C10 H20 SING N N 90 QWV C11 H21 SING N N 91 QWV C11 H22 SING N N 92 QWV C12 H23 SING N N 93 QWV C12 H24 SING N N 94 QWV C13 H25 SING N N 95 QWV C13 H26 SING N N 96 QWV C14 H27 SING N N 97 QWV C14 H28 SING N N 98 QWV C15 H29 SING N N 99 QWV C15 H30 SING N N 100 QWV C16 H31 SING N N 101 QWV C16 H32 SING N N 102 QWV C17 H33 SING N N 103 QWV C17 H34 SING N N 104 QWV C18 H35 SING N N 105 QWV C18 H36 SING N N 106 QWV C18 H37 SING N N 107 QWV C1A H38 SING N N 108 QWV C2A H39 SING N N 109 QWV O2A H40 SING N N 110 QWV C3A H41 SING N N 111 QWV O3A H42 SING N N 112 QWV C4A H43 SING N N 113 QWV O4A H44 SING N N 114 QWV C5M H45 SING N N 115 QWV CAB H46 SING N N 116 QWV CAB H47 SING N N 117 QWV CAC H48 SING N N 118 QWV CAC H49 SING N N 119 QWV CAD H50 SING N N 120 QWV CAD H51 SING N N 121 QWV CAE H52 SING N N 122 QWV CAE H53 SING N N 123 QWV CAF H54 SING N N 124 QWV CAF H55 SING N N 125 QWV CAG H56 SING N N 126 QWV CAG H57 SING N N 127 QWV CAH H58 SING N N 128 QWV CAH H59 SING N N 129 QWV CAI H60 SING N N 130 QWV CAI H61 SING N N 131 QWV CAJ H62 SING N N 132 QWV CAJ H63 SING N N 133 QWV CAK H64 SING N N 134 QWV CAK H65 SING N N 135 QWV CAL H66 SING N N 136 QWV CAL H67 SING N N 137 QWV CAM H68 SING N N 138 QWV CAM H69 SING N N 139 QWV CAN H70 SING N N 140 QWV CAN H71 SING N N 141 QWV CAO H72 SING N N 142 QWV CAO H73 SING N N 143 QWV CAP H74 SING N N 144 QWV CAP H75 SING N N 145 QWV CAQ H76 SING N N 146 QWV CAQ H77 SING N N 147 QWV CAR H78 SING N N 148 QWV CAR H79 SING N N 149 QWV CAS H80 SING N N 150 QWV CAS H81 SING N N 151 QWV CAT H82 SING N N 152 QWV CAT H83 SING N N 153 QWV CAU H84 SING N N 154 QWV CAU H85 SING N N 155 QWV CAV H86 SING N N 156 QWV CAV H87 SING N N 157 QWV CAW H88 SING N N 158 QWV CAW H89 SING N N 159 QWV CAX H90 SING N N 160 QWV CAX H91 SING N N 161 QWV CAY H92 SING N N 162 QWV CAY H93 SING N N 163 QWV CAZ H94 SING N N 164 QWV CAZ H95 SING N N 165 QWV CAZ H96 SING N N 166 QWV CCM H97 SING N N 167 QWV CCN H98 SING N N 168 QWV CCO H99 SING N N 169 QWV CCP H100 SING N N 170 QWV CCQ H101 SING N N 171 QWV C6C H102 SING N N 172 QWV C6C H103 SING N N 173 QWV CCJ H104 SING N N 174 QWV CCJ H105 SING N N 175 QWV CCK H106 SING N N 176 QWV CCK H107 SING N N 177 # 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 QWV SMILES ACDLabs 12.01 "C(OC2C(C(C(O)C(COC(CCc1ccccc1)=O)O2)O)O)C(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O" QWV InChI InChI 1.03 ;InChI=1S/C59H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-54(62)60-51(52(61)44-40-35-33-31-29-27-16-14-12-10-8-6-4-2)48-68-59-58(66)57(65)56(64)53(69-59)49-67-55(63)47-46-50-42-38-37-39-43-50/h37-39,42-43,51-53,56-59,61,64-66H,3-36,40-41,44-49H2,1-2H3,(H,60,62)/t51-,52+,53+,56-,57-,58+,59-/m0/s1 ; QWV InChIKey InChI 1.03 ROLREGVMOYCGJS-XRHAFTOMSA-N QWV SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" QWV SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)CCc2ccccc2)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC" QWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCc2ccccc2)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O" QWV SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)CCc2ccccc2)O)O)O)C(CCCCCCCCCCCCCCC)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 QWV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide" QWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R})-2-(hexacosanoylamino)-3-oxidanyl-octadecoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 3-phenylpropanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QWV "Create component" 2017-11-20 RCSB QWV "Initial release" 2018-04-04 RCSB #