data_JTJ # _chem_comp.id JTJ _chem_comp.name "N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C58 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 2018-09-21 _chem_comp.pdbx_modified_date 2019-01-04 _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 962.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTJ _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 6MJA _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 JTJ O1 O1 O 0 1 N N N -15.645 -28.442 19.433 6.015 3.483 -1.129 O1 JTJ 1 JTJ C3 C1 C 0 1 N N R -17.256 -26.958 21.432 3.915 5.168 -0.324 C3 JTJ 2 JTJ O4 O2 O 0 1 N N N -19.722 -27.313 21.179 4.555 7.111 0.965 O4 JTJ 3 JTJ C5 C2 C 0 1 N N R -18.346 -27.410 19.207 5.820 5.074 1.286 C5 JTJ 4 JTJ C6 C3 C 0 1 N N R -18.001 -28.892 19.387 6.756 5.415 0.122 C6 JTJ 5 JTJ CBT C4 C 0 1 N N N -4.581 -33.132 8.228 15.975 -15.172 1.964 CBT JTJ 6 JTJ CBS C5 C 0 1 N N N -5.408 -31.896 7.860 15.978 -13.644 2.032 CBS JTJ 7 JTJ CBR C6 C 0 1 N N N -4.805 -30.650 8.508 14.666 -13.105 1.458 CBR JTJ 8 JTJ CBQ C7 C 0 1 N N N -5.678 -29.421 8.210 14.670 -11.577 1.526 CBQ JTJ 9 JTJ CBP C8 C 0 1 N N N -6.433 -29.012 9.481 13.358 -11.038 0.952 CBP JTJ 10 JTJ CBO C9 C 0 1 N N N -6.823 -27.530 9.424 13.361 -9.509 1.020 CBO JTJ 11 JTJ CBN C10 C 0 1 N N N -6.750 -26.951 10.842 12.049 -8.970 0.446 CBN JTJ 12 JTJ CBM C11 C 0 1 N N N -7.804 -25.852 11.029 12.052 -7.442 0.513 CBM JTJ 13 JTJ CBL C12 C 0 1 N N N -7.766 -25.367 12.486 10.740 -6.903 -0.060 CBL JTJ 14 JTJ CBK C13 C 0 1 N N N -9.008 -25.859 13.242 10.744 -5.375 0.007 CBK JTJ 15 JTJ CBJ C14 C 0 1 N N N -8.852 -25.559 14.740 9.432 -4.836 -0.567 CBJ JTJ 16 JTJ CBI C15 C 0 1 N N N -10.125 -25.956 15.502 9.435 -3.307 -0.499 CBI JTJ 17 JTJ CBH C16 C 0 1 N N N -10.010 -27.405 16.013 8.123 -2.769 -1.073 CBH JTJ 18 JTJ CBG C17 C 0 1 N N N -10.963 -27.661 17.199 8.127 -1.240 -1.005 CBG JTJ 19 JTJ CAQ C18 C 0 1 N N R -12.431 -27.775 16.732 6.815 -0.701 -1.579 CAQ JTJ 20 JTJ OAR O3 O 0 1 N N N -12.512 -28.484 15.483 5.727 -1.114 -0.750 OAR JTJ 21 JTJ CAP C19 C 0 1 N N S -13.311 -28.510 17.759 6.868 0.827 -1.627 CAP JTJ 22 JTJ OAS O4 O 0 1 N N N -12.831 -29.842 17.942 7.956 1.240 -2.456 OAS JTJ 23 JTJ CAN C20 C 0 1 N N S -13.352 -27.827 19.132 5.556 1.366 -2.201 CAN JTJ 24 JTJ CAM C21 C 0 1 N N N -14.351 -28.579 20.024 5.661 2.882 -2.376 CAM JTJ 25 JTJ C1 C22 C 0 1 N N S -16.704 -29.017 20.187 6.139 4.906 -1.184 C1 JTJ 26 JTJ O5 O5 O 0 1 N N N -17.853 -29.518 18.112 8.023 4.787 0.328 O5 JTJ 27 JTJ O3 O6 O 0 1 N N N -19.549 -27.309 18.454 6.352 5.610 2.499 O3 JTJ 28 JTJ O2 O7 O 0 1 N N N -16.855 -28.356 21.470 4.847 5.491 -1.358 O2 JTJ 29 JTJ C2 C23 C 0 1 N N N -17.432 -26.478 22.884 2.566 5.822 -0.629 C2 JTJ 30 JTJ O6 O8 O 0 1 N N N -17.372 -25.047 22.939 2.020 5.253 -1.821 O6 JTJ 31 JTJ C4 C24 C 0 1 N N R -18.537 -26.750 20.571 4.443 5.687 1.016 C4 JTJ 32 JTJ CAT C25 C 0 1 N N N -20.481 -26.371 21.960 4.378 7.753 2.229 CAT JTJ 33 JTJ CAU C26 C 0 1 Y N N -21.370 -25.585 21.222 4.516 9.244 2.059 CAU JTJ 34 JTJ CAV C27 C 0 1 Y N N -21.206 -24.195 21.225 3.404 10.014 1.772 CAV JTJ 35 JTJ CAW C28 C 0 1 Y N N -22.090 -23.380 20.517 3.532 11.381 1.615 CAW JTJ 36 JTJ CAX C29 C 0 1 Y N N -23.147 -23.957 19.808 4.771 11.979 1.745 CAX JTJ 37 JTJ CBA C30 C 0 1 N N N -24.027 -23.144 19.096 4.911 13.469 1.568 CBA JTJ 38 JTJ CAY C31 C 0 1 Y N N -23.319 -25.344 19.810 5.883 11.210 2.033 CAY JTJ 39 JTJ CAZ C32 C 0 1 Y N N -22.433 -26.161 20.520 5.755 9.843 2.195 CAZ JTJ 40 JTJ NAO N1 N 0 1 N N N -13.771 -26.421 19.026 4.458 1.056 -1.283 NAO JTJ 41 JTJ CBE C33 C 0 1 N N N -13.456 -25.533 19.978 3.197 0.959 -1.749 CBE JTJ 42 JTJ OBF O9 O 0 1 N N N -12.799 -25.813 20.982 2.972 1.129 -2.928 OBF JTJ 43 JTJ CBU C34 C 0 1 N N N -13.984 -24.111 19.730 2.067 0.640 -0.804 CBU JTJ 44 JTJ CBV C35 C 0 1 N N N -12.907 -23.062 20.024 0.751 0.589 -1.583 CBV JTJ 45 JTJ CBW C36 C 0 1 N N N -11.928 -22.990 18.853 -0.397 0.264 -0.624 CBW JTJ 46 JTJ CBX C37 C 0 1 N N N -10.753 -22.091 19.239 -1.713 0.213 -1.402 CBX JTJ 47 JTJ CBY C38 C 0 1 N N N -9.858 -21.889 18.014 -2.860 -0.111 -0.444 CBY JTJ 48 JTJ CBZ C39 C 0 1 N N N -8.869 -20.753 18.291 -4.176 -0.162 -1.222 CBZ JTJ 49 JTJ CCA C40 C 0 1 N N N -7.449 -21.300 18.170 -5.324 -0.486 -0.263 CCA JTJ 50 JTJ CCB C41 C 0 1 N N N -6.449 -20.143 18.103 -6.640 -0.537 -1.042 CCB JTJ 51 JTJ CCC C42 C 0 1 N N N -5.717 -20.009 19.445 -7.787 -0.862 -0.083 CCC JTJ 52 JTJ CCD C43 C 0 1 N N N -4.429 -20.834 19.434 -9.104 -0.913 -0.861 CCD JTJ 53 JTJ CCE C44 C 0 1 N N N -3.421 -20.220 20.403 -10.251 -1.237 0.098 CCE JTJ 54 JTJ CCF C45 C 0 1 N N N -3.673 -20.742 21.818 -11.567 -1.288 -0.681 CCF JTJ 55 JTJ CCG C46 C 0 1 N N N -3.034 -19.777 22.816 -12.714 -1.612 0.278 CCG JTJ 56 JTJ CCH C47 C 0 1 N N N -3.742 -19.889 24.166 -14.031 -1.663 -0.500 CCH JTJ 57 JTJ CCI C48 C 0 1 N N N -3.382 -18.677 25.024 -15.178 -1.987 0.458 CCI JTJ 58 JTJ CCJ C49 C 0 1 N N N -4.543 -17.681 25.009 -16.494 -2.039 -0.320 CCJ JTJ 59 JTJ CCK C50 C 0 1 N N N -4.091 -16.346 25.611 -17.642 -2.363 0.639 CCK JTJ 60 JTJ CCL C51 C 0 1 N N N -5.306 -15.455 25.887 -18.958 -2.414 -0.140 CCL JTJ 61 JTJ CCM C52 C 0 1 N N N -5.764 -14.785 24.590 -20.105 -2.738 0.819 CCM JTJ 62 JTJ CCN C53 C 0 1 N N N -7.144 -14.147 24.785 -21.421 -2.789 0.041 CCN JTJ 63 JTJ CCO C54 C 0 1 N N N -8.088 -14.541 23.641 -22.569 -3.113 1.000 CCO JTJ 64 JTJ CCP C55 C 0 1 N N N -7.714 -13.827 22.336 -23.885 -3.164 0.221 CCP JTJ 65 JTJ CCQ C56 C 0 1 N N N -8.396 -14.535 21.163 -25.032 -3.489 1.180 CCQ JTJ 66 JTJ CCR C57 C 0 1 N N N -7.346 -15.020 20.163 -26.348 -3.540 0.402 CCR JTJ 67 JTJ CCS C58 C 0 1 N N N -7.991 -16.008 19.186 -27.496 -3.864 1.360 CCS JTJ 68 JTJ H1 H1 H 0 1 N N N -16.448 -26.367 20.976 3.791 4.086 -0.271 H1 JTJ 69 JTJ H2 H2 H 0 1 N N N -17.519 -26.912 18.680 5.727 3.992 1.374 H2 JTJ 70 JTJ H3 H3 H 0 1 N N N -18.811 -29.375 19.952 6.888 6.495 0.065 H3 JTJ 71 JTJ H4 H4 H 0 1 N N N -5.023 -34.023 7.757 15.875 -15.490 0.926 H4 JTJ 72 JTJ H5 H5 H 0 1 N N N -3.549 -33.002 7.871 16.909 -15.556 2.373 H5 JTJ 73 JTJ H6 H6 H 0 1 N N N -4.577 -33.259 9.321 15.138 -15.560 2.545 H6 JTJ 74 JTJ H7 H7 H 0 1 N N N -5.411 -31.772 6.767 16.078 -13.326 3.070 H7 JTJ 75 JTJ H8 H8 H 0 1 N N N -6.440 -32.029 8.217 16.815 -13.256 1.451 H8 JTJ 76 JTJ H9 H9 H 0 1 N N N -4.746 -30.799 9.596 14.566 -13.422 0.420 H9 JTJ 77 JTJ H10 H10 H 0 1 N N N -3.795 -30.484 8.106 13.829 -13.493 2.039 H10 JTJ 78 JTJ H11 H11 H 0 1 N N N -5.039 -28.589 7.879 14.769 -11.259 2.564 H11 JTJ 79 JTJ H12 H12 H 0 1 N N N -6.400 -29.667 7.417 15.507 -11.189 0.945 H12 JTJ 80 JTJ H13 H13 H 0 1 N N N -7.344 -29.622 9.573 13.257 -11.355 -0.086 H13 JTJ 81 JTJ H14 H14 H 0 1 N N N -5.788 -29.183 10.355 12.521 -11.425 1.533 H14 JTJ 82 JTJ H15 H15 H 0 1 N N N -6.127 -26.989 8.766 13.461 -9.192 2.057 H15 JTJ 83 JTJ H16 H16 H 0 1 N N N -7.847 -27.431 9.035 14.198 -9.122 0.439 H16 JTJ 84 JTJ H17 H17 H 0 1 N N N -6.932 -27.755 11.571 11.949 -9.288 -0.592 H17 JTJ 85 JTJ H18 H18 H 0 1 N N N -5.750 -26.525 11.008 11.212 -9.358 1.026 H18 JTJ 86 JTJ H19 H19 H 0 1 N N N -7.584 -25.011 10.354 12.152 -7.124 1.551 H19 JTJ 87 JTJ H20 H20 H 0 1 N N N -8.802 -26.255 10.800 12.889 -7.054 -0.067 H20 JTJ 88 JTJ H21 H21 H 0 1 N N N -6.863 -25.760 12.976 10.640 -7.221 -1.099 H21 JTJ 89 JTJ H22 H22 H 0 1 N N N -7.743 -24.267 12.502 9.903 -7.291 0.520 H22 JTJ 90 JTJ H23 H23 H 0 1 N N N -9.900 -25.343 12.856 10.844 -5.057 1.045 H23 JTJ 91 JTJ H24 H24 H 0 1 N N N -9.120 -26.943 13.096 11.581 -4.987 -0.574 H24 JTJ 92 JTJ H25 H25 H 0 1 N N N -7.999 -26.130 15.137 9.332 -5.153 -1.605 H25 JTJ 93 JTJ H26 H26 H 0 1 N N N -8.669 -24.483 14.877 8.595 -5.223 0.014 H26 JTJ 94 JTJ H27 H27 H 0 1 N N N -10.262 -25.279 16.358 9.535 -2.990 0.539 H27 JTJ 95 JTJ H28 H28 H 0 1 N N N -10.991 -25.876 14.829 10.272 -2.920 -1.080 H28 JTJ 96 JTJ H29 H29 H 0 1 N N N -10.264 -28.094 15.194 8.023 -3.086 -2.111 H29 JTJ 97 JTJ H30 H30 H 0 1 N N N -8.976 -27.588 16.339 7.286 -3.156 -0.492 H30 JTJ 98 JTJ H31 H31 H 0 1 N N N -10.672 -28.599 17.695 8.227 -0.923 0.033 H31 JTJ 99 JTJ H32 H32 H 0 1 N N N -10.878 -26.827 17.912 8.964 -0.852 -1.586 H32 JTJ 100 JTJ H33 H33 H 0 1 N N N -12.829 -26.758 16.604 6.672 -1.091 -2.587 H33 JTJ 101 JTJ H34 H34 H 0 1 N N N -13.420 -28.545 15.211 5.788 -0.802 0.164 H34 JTJ 102 JTJ H35 H35 H 0 1 N N N -14.337 -28.542 17.364 7.011 1.217 -0.619 H35 JTJ 103 JTJ H36 H36 H 0 1 N N N -13.377 -30.291 18.576 7.935 0.866 -3.348 H36 JTJ 104 JTJ H37 H37 H 0 1 N N N -12.353 -27.884 19.589 5.365 0.900 -3.167 H37 JTJ 105 JTJ H38 H38 H 0 1 N N N -14.076 -29.642 20.082 4.702 3.276 -2.711 H38 JTJ 106 JTJ H39 H39 H 0 1 N N N -14.352 -28.145 21.035 6.426 3.110 -3.119 H39 JTJ 107 JTJ H40 H40 H 0 1 N N N -16.503 -30.086 20.351 6.780 5.182 -2.020 H40 JTJ 108 JTJ H41 H41 H 0 1 N N N -17.639 -30.436 18.232 8.666 4.960 -0.373 H41 JTJ 109 JTJ H42 H42 H 0 1 N N N -19.773 -26.393 18.336 7.228 5.270 2.729 H42 JTJ 110 JTJ H43 H43 H 0 1 N N N -18.407 -26.816 23.264 1.883 5.650 0.202 H43 JTJ 111 JTJ H44 H44 H 0 1 N N N -16.630 -26.900 23.507 2.706 6.894 -0.770 H44 JTJ 112 JTJ H45 H45 H 0 1 N N N -17.481 -24.759 23.838 1.163 5.621 -2.076 H45 JTJ 113 JTJ H46 H46 H 0 1 N N N -18.677 -25.669 20.420 3.755 5.404 1.813 H46 JTJ 114 JTJ H47 H47 H 0 1 N N N -21.060 -26.933 22.708 3.386 7.523 2.618 H47 JTJ 115 JTJ H48 H48 H 0 1 N N N -19.774 -25.701 22.471 5.134 7.396 2.928 H48 JTJ 116 JTJ H49 H49 H 0 1 N N N -20.391 -23.751 21.778 2.436 9.546 1.670 H49 JTJ 117 JTJ H50 H50 H 0 1 N N N -21.958 -22.308 20.517 2.663 11.982 1.390 H50 JTJ 118 JTJ H51 H51 H 0 1 N N N -24.865 -22.852 19.746 5.111 13.693 0.520 H51 JTJ 119 JTJ H52 H52 H 0 1 N N N -23.498 -22.243 18.753 3.987 13.960 1.875 H52 JTJ 120 JTJ H53 H53 H 0 1 N N N -24.413 -23.695 18.226 5.736 13.832 2.181 H53 JTJ 121 JTJ H54 H54 H 0 1 N N N -24.138 -25.786 19.262 6.852 11.677 2.135 H54 JTJ 122 JTJ H55 H55 H 0 1 N N N -22.570 -27.232 20.526 6.623 9.242 2.420 H55 JTJ 123 JTJ H56 H56 H 0 1 N N N -14.299 -26.123 18.231 4.638 0.920 -0.339 H56 JTJ 124 JTJ H57 H57 H 0 1 N N N -14.295 -24.022 18.679 2.249 -0.327 -0.334 H57 JTJ 125 JTJ H58 H58 H 0 1 N N N -14.849 -23.930 20.385 2.005 1.411 -0.037 H58 JTJ 126 JTJ H59 H59 H 0 1 N N N -12.364 -23.342 20.939 0.569 1.555 -2.053 H59 JTJ 127 JTJ H60 H60 H 0 1 N N N -13.382 -22.080 20.165 0.812 -0.183 -2.350 H60 JTJ 128 JTJ H61 H61 H 0 1 N N N -12.437 -22.573 17.972 -0.215 -0.702 -0.153 H61 JTJ 129 JTJ H62 H62 H 0 1 N N N -11.558 -23.999 18.619 -0.458 1.036 0.143 H62 JTJ 130 JTJ H63 H63 H 0 1 N N N -10.174 -22.566 20.045 -1.895 1.179 -1.873 H63 JTJ 131 JTJ H64 H64 H 0 1 N N N -11.131 -21.117 19.584 -1.651 -0.559 -2.170 H64 JTJ 132 JTJ H65 H65 H 0 1 N N N -10.479 -21.631 17.144 -2.679 -1.077 0.027 H65 JTJ 133 JTJ H66 H66 H 0 1 N N N -9.304 -22.816 17.807 -2.922 0.661 0.324 H66 JTJ 134 JTJ H67 H67 H 0 1 N N N -9.018 -19.946 17.559 -4.358 0.804 -1.692 H67 JTJ 135 JTJ H68 H68 H 0 1 N N N -9.030 -20.362 19.306 -4.115 -0.934 -1.989 H68 JTJ 136 JTJ H69 H69 H 0 1 N N N -7.368 -21.905 17.255 -5.142 -1.453 0.207 H69 JTJ 137 JTJ H70 H70 H 0 1 N N N -7.224 -21.927 19.046 -5.385 0.286 0.504 H70 JTJ 138 JTJ H71 H71 H 0 1 N N N -5.717 -20.339 17.306 -6.822 0.429 -1.512 H71 JTJ 139 JTJ H72 H72 H 0 1 N N N -6.986 -19.208 17.885 -6.579 -1.309 -1.809 H72 JTJ 140 JTJ H73 H73 H 0 1 N N N -5.469 -18.952 19.619 -7.606 -1.828 0.388 H73 JTJ 141 JTJ H74 H74 H 0 1 N N N -6.371 -20.369 20.252 -7.849 -0.090 0.684 H74 JTJ 142 JTJ H75 H75 H 0 1 N N N -4.652 -21.866 19.743 -9.285 0.054 -1.332 H75 JTJ 143 JTJ H76 H76 H 0 1 N N N -4.005 -20.838 18.419 -9.042 -1.684 -1.628 H76 JTJ 144 JTJ H77 H77 H 0 1 N N N -2.402 -20.492 20.090 -10.069 -2.203 0.568 H77 JTJ 145 JTJ H78 H78 H 0 1 N N N -3.527 -19.125 20.394 -10.312 -0.465 0.865 H78 JTJ 146 JTJ H79 H79 H 0 1 N N N -4.756 -20.803 22.003 -11.749 -0.322 -1.151 H79 JTJ 147 JTJ H80 H80 H 0 1 N N N -3.225 -21.741 21.930 -11.506 -2.060 -1.448 H80 JTJ 148 JTJ H81 H81 H 0 1 N N N -1.970 -20.029 22.939 -12.533 -2.578 0.748 H81 JTJ 149 JTJ H82 H82 H 0 1 N N N -3.126 -18.748 22.439 -12.776 -0.840 1.045 H82 JTJ 150 JTJ H83 H83 H 0 1 N N N -4.830 -19.919 24.009 -14.212 -0.697 -0.971 H83 JTJ 151 JTJ H84 H84 H 0 1 N N N -3.420 -20.809 24.675 -13.969 -2.435 -1.268 H84 JTJ 152 JTJ H85 H85 H 0 1 N N N -3.191 -19.002 26.057 -14.996 -2.954 0.929 H85 JTJ 153 JTJ H86 H86 H 0 1 N N N -2.480 -18.195 24.619 -15.239 -1.215 1.226 H86 JTJ 154 JTJ H87 H87 H 0 1 N N N -4.873 -17.521 23.972 -16.676 -1.072 -0.790 H87 JTJ 155 JTJ H88 H88 H 0 1 N N N -5.378 -18.084 25.601 -16.433 -2.810 -1.087 H88 JTJ 156 JTJ H89 H89 H 0 1 N N N -3.556 -16.534 26.554 -17.460 -3.329 1.109 H89 JTJ 157 JTJ H90 H90 H 0 1 N N N -3.419 -15.837 24.904 -17.703 -1.591 1.406 H90 JTJ 158 JTJ H91 H91 H 0 1 N N N -5.033 -14.682 26.620 -19.139 -1.447 -0.610 H91 JTJ 159 JTJ H92 H92 H 0 1 N N N -6.125 -16.069 26.290 -18.896 -3.186 -0.907 H92 JTJ 160 JTJ H93 H93 H 0 1 N N N -5.822 -15.539 23.792 -19.923 -3.704 1.290 H93 JTJ 161 JTJ H94 H94 H 0 1 N N N -5.040 -14.007 24.307 -20.166 -1.966 1.586 H94 JTJ 162 JTJ H95 H95 H 0 1 N N N -7.037 -13.052 24.804 -21.603 -1.823 -0.430 H95 JTJ 163 JTJ H96 H96 H 0 1 N N N -7.570 -14.491 25.739 -21.360 -3.561 -0.726 H96 JTJ 164 JTJ H97 H97 H 0 1 N N N -9.117 -14.268 23.916 -22.387 -4.080 1.470 H97 JTJ 165 JTJ H98 H98 H 0 1 N N N -8.027 -15.628 23.485 -22.630 -2.341 1.767 H98 JTJ 166 JTJ H99 H99 H 0 1 N N N -6.623 -13.857 22.200 -24.066 -2.198 -0.249 H99 JTJ 167 JTJ H100 H100 H 0 0 N N N -8.050 -12.780 22.380 -23.823 -3.936 -0.546 H100 JTJ 168 JTJ H101 H101 H 0 0 N N N -9.080 -13.834 20.662 -24.850 -4.455 1.651 H101 JTJ 169 JTJ H102 H102 H 0 0 N N N -8.966 -15.397 21.540 -25.094 -2.717 1.947 H102 JTJ 170 JTJ H103 H103 H 0 0 N N N -6.528 -15.519 20.703 -26.530 -2.573 -0.069 H103 JTJ 171 JTJ H104 H104 H 0 0 N N N -6.946 -14.160 19.605 -26.287 -4.312 -0.366 H104 JTJ 172 JTJ H105 H105 H 0 0 N N N -7.237 -16.358 18.466 -27.314 -4.830 1.831 H105 JTJ 173 JTJ H106 H106 H 0 0 N N N -8.391 -16.867 19.744 -27.557 -3.092 2.128 H106 JTJ 174 JTJ H107 H107 H 0 0 N N N -8.809 -15.509 18.646 -28.433 -3.900 0.806 H107 JTJ 175 # 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 JTJ CBS CBT SING N N 1 JTJ CBS CBR SING N N 2 JTJ CBQ CBR SING N N 3 JTJ CBQ CBP SING N N 4 JTJ CBO CBP SING N N 5 JTJ CBO CBN SING N N 6 JTJ CBN CBM SING N N 7 JTJ CBM CBL SING N N 8 JTJ CBL CBK SING N N 9 JTJ CBK CBJ SING N N 10 JTJ CBJ CBI SING N N 11 JTJ OAR CAQ SING N N 12 JTJ CBI CBH SING N N 13 JTJ CBH CBG SING N N 14 JTJ CAQ CBG SING N N 15 JTJ CAQ CAP SING N N 16 JTJ CAP OAS SING N N 17 JTJ CAP CAN SING N N 18 JTJ CBY CBZ SING N N 19 JTJ CBY CBX SING N N 20 JTJ CCB CCA SING N N 21 JTJ CCB CCC SING N N 22 JTJ O5 C6 SING N N 23 JTJ CCA CBZ SING N N 24 JTJ O3 C5 SING N N 25 JTJ CBW CBX SING N N 26 JTJ CBW CBV SING N N 27 JTJ NAO CAN SING N N 28 JTJ NAO CBE SING N N 29 JTJ CBA CAX SING N N 30 JTJ CAN CAM SING N N 31 JTJ CCS CCR SING N N 32 JTJ C5 C6 SING N N 33 JTJ C5 C4 SING N N 34 JTJ C6 C1 SING N N 35 JTJ O1 CAM SING N N 36 JTJ O1 C1 SING N N 37 JTJ CCD CCC SING N N 38 JTJ CCD CCE SING N N 39 JTJ CBU CBE SING N N 40 JTJ CBU CBV SING N N 41 JTJ CAX CAY DOUB Y N 42 JTJ CAX CAW SING Y N 43 JTJ CAY CAZ SING Y N 44 JTJ CBE OBF DOUB N N 45 JTJ CCR CCQ SING N N 46 JTJ C1 O2 SING N N 47 JTJ CCE CCF SING N N 48 JTJ CAW CAV DOUB Y N 49 JTJ CAZ CAU DOUB Y N 50 JTJ C4 O4 SING N N 51 JTJ C4 C3 SING N N 52 JTJ CCQ CCP SING N N 53 JTJ O4 CAT SING N N 54 JTJ CAU CAV SING Y N 55 JTJ CAU CAT SING N N 56 JTJ C3 O2 SING N N 57 JTJ C3 C2 SING N N 58 JTJ CCF CCG SING N N 59 JTJ CCP CCO SING N N 60 JTJ CCG CCH SING N N 61 JTJ C2 O6 SING N N 62 JTJ CCO CCN SING N N 63 JTJ CCH CCI SING N N 64 JTJ CCM CCN SING N N 65 JTJ CCM CCL SING N N 66 JTJ CCJ CCI SING N N 67 JTJ CCJ CCK SING N N 68 JTJ CCK CCL SING N N 69 JTJ C3 H1 SING N N 70 JTJ C5 H2 SING N N 71 JTJ C6 H3 SING N N 72 JTJ CBT H4 SING N N 73 JTJ CBT H5 SING N N 74 JTJ CBT H6 SING N N 75 JTJ CBS H7 SING N N 76 JTJ CBS H8 SING N N 77 JTJ CBR H9 SING N N 78 JTJ CBR H10 SING N N 79 JTJ CBQ H11 SING N N 80 JTJ CBQ H12 SING N N 81 JTJ CBP H13 SING N N 82 JTJ CBP H14 SING N N 83 JTJ CBO H15 SING N N 84 JTJ CBO H16 SING N N 85 JTJ CBN H17 SING N N 86 JTJ CBN H18 SING N N 87 JTJ CBM H19 SING N N 88 JTJ CBM H20 SING N N 89 JTJ CBL H21 SING N N 90 JTJ CBL H22 SING N N 91 JTJ CBK H23 SING N N 92 JTJ CBK H24 SING N N 93 JTJ CBJ H25 SING N N 94 JTJ CBJ H26 SING N N 95 JTJ CBI H27 SING N N 96 JTJ CBI H28 SING N N 97 JTJ CBH H29 SING N N 98 JTJ CBH H30 SING N N 99 JTJ CBG H31 SING N N 100 JTJ CBG H32 SING N N 101 JTJ CAQ H33 SING N N 102 JTJ OAR H34 SING N N 103 JTJ CAP H35 SING N N 104 JTJ OAS H36 SING N N 105 JTJ CAN H37 SING N N 106 JTJ CAM H38 SING N N 107 JTJ CAM H39 SING N N 108 JTJ C1 H40 SING N N 109 JTJ O5 H41 SING N N 110 JTJ O3 H42 SING N N 111 JTJ C2 H43 SING N N 112 JTJ C2 H44 SING N N 113 JTJ O6 H45 SING N N 114 JTJ C4 H46 SING N N 115 JTJ CAT H47 SING N N 116 JTJ CAT H48 SING N N 117 JTJ CAV H49 SING N N 118 JTJ CAW H50 SING N N 119 JTJ CBA H51 SING N N 120 JTJ CBA H52 SING N N 121 JTJ CBA H53 SING N N 122 JTJ CAY H54 SING N N 123 JTJ CAZ H55 SING N N 124 JTJ NAO H56 SING N N 125 JTJ CBU H57 SING N N 126 JTJ CBU H58 SING N N 127 JTJ CBV H59 SING N N 128 JTJ CBV H60 SING N N 129 JTJ CBW H61 SING N N 130 JTJ CBW H62 SING N N 131 JTJ CBX H63 SING N N 132 JTJ CBX H64 SING N N 133 JTJ CBY H65 SING N N 134 JTJ CBY H66 SING N N 135 JTJ CBZ H67 SING N N 136 JTJ CBZ H68 SING N N 137 JTJ CCA H69 SING N N 138 JTJ CCA H70 SING N N 139 JTJ CCB H71 SING N N 140 JTJ CCB H72 SING N N 141 JTJ CCC H73 SING N N 142 JTJ CCC H74 SING N N 143 JTJ CCD H75 SING N N 144 JTJ CCD H76 SING N N 145 JTJ CCE H77 SING N N 146 JTJ CCE H78 SING N N 147 JTJ CCF H79 SING N N 148 JTJ CCF H80 SING N N 149 JTJ CCG H81 SING N N 150 JTJ CCG H82 SING N N 151 JTJ CCH H83 SING N N 152 JTJ CCH H84 SING N N 153 JTJ CCI H85 SING N N 154 JTJ CCI H86 SING N N 155 JTJ CCJ H87 SING N N 156 JTJ CCJ H88 SING N N 157 JTJ CCK H89 SING N N 158 JTJ CCK H90 SING N N 159 JTJ CCL H91 SING N N 160 JTJ CCL H92 SING N N 161 JTJ CCM H93 SING N N 162 JTJ CCM H94 SING N N 163 JTJ CCN H95 SING N N 164 JTJ CCN H96 SING N N 165 JTJ CCO H97 SING N N 166 JTJ CCO H98 SING N N 167 JTJ CCP H99 SING N N 168 JTJ CCP H100 SING N N 169 JTJ CCQ H101 SING N N 170 JTJ CCQ H102 SING N N 171 JTJ CCR H103 SING N N 172 JTJ CCR H104 SING N N 173 JTJ CCS H105 SING N N 174 JTJ CCS H106 SING N N 175 JTJ CCS H107 SING N N 176 # 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 JTJ SMILES ACDLabs 12.01 "O(CC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C1C(C(C(C(O1)CO)OCc2ccc(cc2)C)O)O" JTJ InChI InChI 1.03 ;InChI=1S/C58H107NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-53(62)59-50(54(63)51(61)39-37-35-33-31-29-17-15-13-11-9-7-5-2)47-67-58-56(65)55(64)57(52(45-60)68-58)66-46-49-43-41-48(3)42-44-49/h41-44,50-52,54-58,60-61,63-65H,4-40,45-47H2,1-3H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1 ; JTJ InChIKey InChI 1.03 GIVNZRSPYYODFU-NDRZXRLISA-N JTJ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" JTJ SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(C)cc2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" JTJ 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)CO)OCc2ccc(cc2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" JTJ SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)C)O)O)C(C(CCCCCCCCCCCCCC)O)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 JTJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide" JTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JTJ "Create component" 2018-09-21 RCSB JTJ "Initial release" 2019-01-09 RCSB #