data_JLS # _chem_comp.id JLS _chem_comp.name "(15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H93 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PBS-44 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 828.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JLS _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 4LHU _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 JLS CAA CAA C 0 1 N N N 7.246 -14.855 4.012 2.296 -2.971 1.180 CAA JLS 1 JLS CAB CAB C 0 1 N N N 8.527 -15.650 4.116 1.103 -2.455 0.419 CAB JLS 2 JLS CAC CAC C 0 1 N N N 8.198 -17.024 3.545 -0.145 -2.556 1.298 CAC JLS 3 JLS CAD CAD C 0 1 N N N 9.359 -17.994 3.656 -1.357 -2.032 0.525 CAD JLS 4 JLS CAE CAE C 0 1 N N N 8.931 -19.236 4.429 -2.605 -2.132 1.404 CAE JLS 5 JLS CAF CAF C 0 1 N N N 8.507 -20.396 3.543 -3.817 -1.608 0.631 CAF JLS 6 JLS CAG CAG C 0 1 N N N 7.473 -21.237 4.282 -5.065 -1.709 1.511 CAG JLS 7 JLS CAH CAH C 0 1 N N N 7.705 -22.723 4.042 -6.277 -1.185 0.738 CAH JLS 8 JLS CAI CAI C 0 1 N N N 6.766 -23.277 2.980 -7.525 -1.285 1.617 CAI JLS 9 JLS CAJ CAJ C 0 1 N N N 6.344 -24.698 3.334 -8.738 -0.761 0.844 CAJ JLS 10 JLS CAK CAK C 0 1 N N N 5.020 -25.072 2.670 -9.986 -0.862 1.723 CAK JLS 11 JLS CAL CAL C 0 1 N N N 3.859 -25.050 3.666 -11.198 -0.338 0.950 CAL JLS 12 JLS CAM CAM C 0 1 N N N 3.511 -26.440 4.198 -12.446 -0.438 1.829 CAM JLS 13 JLS CAN CAN C 0 1 N N N 3.964 -26.596 5.650 -13.658 0.086 1.056 CAN JLS 14 JLS CAO CAO C 0 1 N N N 3.383 -27.855 6.271 -14.887 -0.013 1.923 CAO JLS 15 JLS CAP CAP C 0 1 N N N 3.768 -28.349 7.457 -15.647 1.038 2.103 CAP JLS 16 JLS CAQ CAQ C 0 1 N N N 4.824 -27.713 8.338 -15.381 2.302 1.328 CAQ JLS 17 JLS CAR CAR C 0 1 N N N 6.014 -28.645 8.539 -16.663 2.744 0.618 CAR JLS 18 JLS CAS CAS C 0 1 N N N 7.079 -27.988 9.412 -16.393 4.028 -0.169 CAS JLS 19 JLS CAT CAT C 0 1 N N N 8.474 -28.292 8.878 -17.675 4.470 -0.879 CAT JLS 20 JLS CAU CAU C 0 1 N N N 9.501 -27.209 9.239 -17.405 5.753 -1.666 CAU JLS 21 JLS CAV CAV C 0 1 N N N 10.745 -27.160 8.336 -18.687 6.195 -2.376 CAV JLS 22 JLS CAW CAW C 0 1 N N N 10.435 -27.194 6.831 -18.417 7.479 -3.163 CAW JLS 23 JLS CAX CAX C 0 1 N N N 10.941 -25.992 6.061 -19.699 7.921 -3.873 CAX JLS 24 JLS OAA OAA O 0 1 N N N 6.327 -15.159 4.747 2.162 -3.379 2.314 OAA JLS 25 JLS C1 C1 C 0 1 N N N 5.952 -11.901 3.827 4.750 -5.008 1.196 C1 JLS 26 JLS C1A C1A C 0 1 N N S 6.778 -9.634 3.956 5.101 -6.751 -0.411 C1A JLS 27 JLS O1A O1A O 0 1 N N N 6.928 -10.953 3.418 5.010 -5.346 -0.168 O1A JLS 28 JLS C2 C2 C 0 1 N N S 5.938 -13.105 2.886 4.673 -3.486 1.339 C2 JLS 29 JLS C2A C2A C 0 1 N N R 7.760 -8.665 3.289 5.622 -6.990 -1.831 C2A JLS 30 JLS N2 N2 N 0 1 N N N 7.163 -13.877 3.096 3.512 -2.985 0.599 N2 JLS 31 JLS O2A O2A O 0 1 N N N 7.625 -8.689 1.861 6.889 -6.349 -1.990 O2A JLS 32 JLS C3 C3 C 0 1 N N S 5.743 -12.785 1.389 5.948 -2.856 0.776 C3 JLS 33 JLS C3A C3A C 0 1 N N S 9.185 -8.993 3.725 4.624 -6.409 -2.837 C3A JLS 34 JLS O3 O3 O 0 1 N N N 4.827 -11.683 1.283 7.088 -3.443 1.407 O3 JLS 35 JLS O3A O3A O 0 1 N N N 10.133 -8.161 3.073 5.065 -6.692 -4.166 O3A JLS 36 JLS C4 C4 C 0 1 N N R 5.125 -13.901 0.536 5.935 -1.350 1.046 C4 JLS 37 JLS C4A C4A C 0 1 N N R 9.334 -8.901 5.241 3.251 -7.048 -2.605 C4A JLS 38 JLS O4 O4 O 0 1 N N N 4.068 -14.620 1.178 4.795 -0.763 0.415 O4 JLS 39 JLS O4A O4A O 0 1 N N N 9.130 -7.567 5.711 3.330 -8.453 -2.852 O4A JLS 40 JLS C5 C5 C 0 1 N N N 6.085 -14.878 -0.105 7.210 -0.720 0.483 C5 JLS 41 JLS C5M C5M C 0 1 N N R 8.315 -9.847 5.869 2.822 -6.806 -1.156 C5M JLS 42 JLS O6A O6A O 0 1 N N N 7.386 -10.827 7.852 1.023 -7.170 0.416 O6A JLS 43 JLS C6 C6 C 0 1 N N N 5.674 -16.317 0.209 7.257 0.762 0.861 C6 JLS 44 JLS C6A C6A C 0 1 N N N 8.361 -9.882 7.393 1.479 -7.492 -0.900 C6A JLS 45 JLS O5A O5A O 0 1 N N N 6.986 -9.598 5.377 3.808 -7.344 -0.273 O5A JLS 46 JLS C7 C7 C 0 1 N N N 6.410 -17.301 -0.681 8.532 1.392 0.298 C7 JLS 47 JLS C8 C8 C 0 1 N N N 5.416 -17.980 -1.610 8.578 2.874 0.676 C8 JLS 48 JLS C9 C9 C 0 1 N N N 5.485 -17.417 -3.024 9.854 3.504 0.113 C9 JLS 49 JLS C10 C10 C 0 1 N N N 4.882 -18.425 -3.986 9.900 4.986 0.491 C10 JLS 50 JLS C11 C11 C 0 1 N N N 4.468 -17.743 -5.277 11.175 5.617 -0.072 C11 JLS 51 JLS C12 C12 C 0 1 N N N 2.970 -17.846 -5.505 11.222 7.098 0.306 C12 JLS 52 JLS C13 C13 C 0 1 N N N 2.490 -16.598 -6.230 12.497 7.729 -0.257 C13 JLS 53 JLS C14 C14 C 0 1 N N N 1.698 -16.950 -7.480 12.544 9.211 0.122 C14 JLS 54 JLS C15 C15 C 0 1 N N N 0.225 -16.617 -7.274 13.819 9.841 -0.441 C15 JLS 55 JLS C16 C16 C 0 1 N N N -0.579 -16.935 -8.530 13.865 11.323 -0.063 C16 JLS 56 JLS C17 C17 C 0 1 N N N -1.762 -15.985 -8.673 15.141 11.953 -0.626 C17 JLS 57 JLS C18 C18 C 0 1 N N N -3.062 -16.749 -8.619 15.187 13.435 -0.248 C18 JLS 58 JLS H1 H1 H 0 1 N N N 8.843 -15.735 5.166 1.270 -1.414 0.143 H1 JLS 59 JLS H2 H2 H 0 1 N N N 9.326 -15.171 3.531 0.961 -3.052 -0.482 H2 JLS 60 JLS H3 H3 H 0 1 N N N 7.934 -16.910 2.483 -0.313 -3.597 1.574 H3 JLS 61 JLS H4 H4 H 0 1 N N N 7.339 -17.438 4.094 -0.004 -1.959 2.200 H4 JLS 62 JLS H5 H5 H 0 1 N N N 9.686 -18.288 2.647 -1.190 -0.991 0.249 H5 JLS 63 JLS H6 H6 H 0 1 N N N 10.192 -17.506 4.184 -1.499 -2.628 -0.376 H6 JLS 64 JLS H7 H7 H 0 1 N N N 8.083 -18.966 5.076 -2.773 -3.174 1.680 H7 JLS 65 JLS H8 H8 H 0 1 N N N 9.777 -19.566 5.051 -2.464 -1.536 2.306 H8 JLS 66 JLS H9 H9 H 0 1 N N N 9.383 -21.016 3.304 -3.650 -0.567 0.356 H9 JLS 67 JLS H10 H10 H 0 1 N N N 8.068 -20.007 2.612 -3.959 -2.205 -0.270 H10 JLS 68 JLS H11 H11 H 0 1 N N N 7.546 -21.031 5.360 -5.233 -2.750 1.786 H11 JLS 69 JLS H12 H12 H 0 1 N N N 6.468 -20.968 3.924 -4.924 -1.112 2.412 H12 JLS 70 JLS H13 H13 H 0 1 N N N 7.538 -23.266 4.984 -6.110 -0.144 0.462 H13 JLS 71 JLS H14 H14 H 0 1 N N N 8.744 -22.873 3.712 -6.419 -1.781 -0.164 H14 JLS 72 JLS H15 H15 H 0 1 N N N 7.281 -23.283 2.008 -7.693 -2.326 1.893 H15 JLS 73 JLS H16 H16 H 0 1 N N N 5.873 -22.638 2.917 -7.384 -0.689 2.518 H16 JLS 74 JLS H17 H17 H 0 1 N N N 6.231 -24.776 4.425 -8.570 0.280 0.568 H17 JLS 75 JLS H18 H18 H 0 1 N N N 7.123 -25.397 2.996 -8.879 -1.358 -0.058 H18 JLS 76 JLS H19 H19 H 0 1 N N N 4.811 -24.354 1.863 -10.153 -1.903 1.999 H19 JLS 77 JLS H20 H20 H 0 1 N N N 5.107 -26.084 2.247 -9.844 -0.266 2.625 H20 JLS 78 JLS H21 H21 H 0 1 N N N 4.136 -24.408 4.515 -11.030 0.703 0.674 H21 JLS 79 JLS H22 H22 H 0 1 N N N 2.973 -24.633 3.164 -11.339 -0.934 0.049 H22 JLS 80 JLS H23 H23 H 0 1 N N N 2.422 -26.585 4.143 -12.613 -1.480 2.105 H23 JLS 81 JLS H24 H24 H 0 1 N N N 4.014 -27.199 3.580 -12.304 0.158 2.731 H24 JLS 82 JLS H25 H25 H 0 1 N N N 5.062 -26.654 5.680 -13.490 1.127 0.781 H25 JLS 83 JLS H26 H26 H 0 1 N N N 3.628 -25.722 6.227 -13.799 -0.511 0.155 H26 JLS 84 JLS H27 H27 H 0 1 N N N 2.615 -28.383 5.725 -15.141 -0.951 2.394 H27 JLS 85 JLS H28 H28 H 0 1 N N N 3.296 -29.256 7.805 -16.464 0.999 2.809 H28 JLS 86 JLS H29 H29 H 0 1 N N N 5.173 -26.783 7.865 -15.056 3.086 2.011 H29 JLS 87 JLS H30 H30 H 0 1 N N N 4.381 -27.481 9.318 -14.602 2.118 0.588 H30 JLS 88 JLS H31 H31 H 0 1 N N N 5.669 -29.569 9.026 -16.989 1.960 -0.065 H31 JLS 89 JLS H32 H32 H 0 1 N N N 6.451 -28.888 7.559 -17.442 2.929 1.358 H32 JLS 90 JLS H33 H33 H 0 1 N N N 6.923 -26.899 9.415 -16.068 4.812 0.514 H33 JLS 91 JLS H34 H34 H 0 1 N N N 6.993 -28.374 10.439 -15.614 3.843 -0.909 H34 JLS 92 JLS H35 H35 H 0 1 N N N 8.420 -28.374 7.782 -18.001 3.686 -1.562 H35 JLS 93 JLS H36 H36 H 0 1 N N N 8.811 -29.250 9.301 -18.454 4.654 -0.139 H36 JLS 94 JLS H37 H37 H 0 1 N N N 9.836 -27.388 10.271 -17.080 6.537 -0.983 H37 JLS 95 JLS H38 H38 H 0 1 N N N 9.000 -26.232 9.181 -16.626 5.569 -2.406 H38 JLS 96 JLS H39 H39 H 0 1 N N N 11.380 -28.025 8.577 -19.013 5.411 -3.059 H39 JLS 97 JLS H40 H40 H 0 1 N N N 11.293 -26.231 8.554 -19.466 6.380 -1.636 H40 JLS 98 JLS H41 H41 H 0 1 N N N 9.344 -27.248 6.706 -18.091 8.263 -2.480 H41 JLS 99 JLS H42 H42 H 0 1 N N N 10.898 -28.096 6.405 -17.638 7.294 -3.903 H42 JLS 100 JLS H43 H43 H 0 1 N N N 10.677 -26.099 4.999 -19.507 8.835 -4.434 H43 JLS 101 JLS H44 H44 H 0 1 N N N 10.479 -25.078 6.463 -20.025 7.137 -4.556 H44 JLS 102 JLS H45 H45 H 0 1 N N N 12.034 -25.926 6.162 -20.478 8.105 -3.133 H45 JLS 103 JLS H46 H46 H 0 1 N N N 4.961 -11.425 3.818 3.803 -5.450 1.506 H46 JLS 104 JLS H47 H47 H 0 1 N N N 6.186 -12.242 4.846 5.553 -5.391 1.825 H47 JLS 105 JLS H48 H48 H 0 1 N N N 5.761 -9.276 3.739 5.786 -7.200 0.308 H48 JLS 106 JLS H49 H49 H 0 1 N N N 5.089 -13.737 3.188 4.573 -3.225 2.392 H49 JLS 107 JLS H50 H50 H 0 1 N N N 7.525 -7.653 3.651 5.730 -8.061 -2.003 H50 JLS 108 JLS H51 H51 H 0 1 N N N 7.966 -13.669 2.538 3.619 -2.662 -0.310 H51 JLS 109 JLS H52 H52 H 0 1 N N N 6.729 -8.481 1.624 7.570 -6.669 -1.383 H52 JLS 110 JLS H53 H53 H 0 1 N N N 6.717 -12.509 0.959 5.997 -3.032 -0.299 H53 JLS 111 JLS H54 H54 H 0 1 N N N 9.381 -10.037 3.441 4.552 -5.330 -2.697 H54 JLS 112 JLS H55 H55 H 0 1 N N N 5.152 -10.950 1.793 7.074 -3.391 2.372 H55 JLS 113 JLS H56 H56 H 0 1 N N N 11.008 -8.389 3.364 5.932 -6.323 -4.380 H56 JLS 114 JLS H57 H57 H 0 1 N N N 4.655 -13.375 -0.308 5.886 -1.174 2.121 H57 JLS 115 JLS H58 H58 H 0 1 N N N 10.343 -9.243 5.514 2.522 -6.600 -3.281 H58 JLS 116 JLS H59 H59 H 0 1 N N N 3.465 -14.006 1.580 4.772 -0.881 -0.544 H59 JLS 117 JLS H60 H60 H 0 1 N N N 9.230 -7.545 6.656 3.602 -8.680 -3.752 H60 JLS 118 JLS H61 H61 H 0 1 N N N 7.098 -14.698 0.284 8.080 -1.228 0.898 H61 JLS 119 JLS H62 H62 H 0 1 N N N 6.079 -14.729 -1.195 7.215 -0.818 -0.603 H62 JLS 120 JLS H63 H63 H 0 1 N N N 8.595 -10.857 5.535 2.722 -5.734 -0.980 H63 JLS 121 JLS H64 H64 H 0 1 N N N 7.401 -10.862 8.801 0.174 -7.572 0.647 H64 JLS 122 JLS H65 H65 H 0 1 N N N 4.592 -16.425 0.046 6.386 1.270 0.446 H65 JLS 123 JLS H66 H66 H 0 1 N N N 5.910 -16.537 1.261 7.251 0.860 1.947 H66 JLS 124 JLS H67 H67 H 0 1 N N N 9.363 -10.189 7.728 0.749 -7.147 -1.632 H67 JLS 125 JLS H68 H68 H 0 1 N N N 8.130 -8.884 7.795 1.600 -8.572 -0.988 H68 JLS 126 JLS H69 H69 H 0 1 N N N 6.907 -18.059 -0.058 9.402 0.884 0.713 H69 JLS 127 JLS H70 H70 H 0 1 N N N 7.163 -16.765 -1.277 8.537 1.294 -0.787 H70 JLS 128 JLS H71 H71 H 0 1 N N N 4.400 -17.829 -1.216 7.708 3.382 0.261 H71 JLS 129 JLS H72 H72 H 0 1 N N N 5.639 -19.057 -1.644 8.573 2.973 1.762 H72 JLS 130 JLS H73 H73 H 0 1 N N N 6.534 -17.230 -3.296 10.724 2.996 0.528 H73 JLS 131 JLS H74 H74 H 0 1 N N N 4.919 -16.475 -3.074 9.859 3.406 -0.972 H74 JLS 132 JLS H75 H75 H 0 1 N N N 3.999 -18.886 -3.521 9.030 5.495 0.076 H75 JLS 133 JLS H76 H76 H 0 1 N N N 5.627 -19.203 -4.210 9.895 5.085 1.577 H76 JLS 134 JLS H77 H77 H 0 1 N N N 4.991 -18.222 -6.118 12.046 5.108 0.343 H77 JLS 135 JLS H78 H78 H 0 1 N N N 4.750 -16.681 -5.227 11.181 5.518 -1.157 H78 JLS 136 JLS H79 H79 H 0 1 N N N 2.455 -17.931 -4.537 10.351 7.607 -0.109 H79 JLS 137 JLS H80 H80 H 0 1 N N N 2.751 -18.734 -6.116 11.217 7.197 1.392 H80 JLS 138 JLS H81 H81 H 0 1 N N N 3.363 -15.994 -6.518 13.368 7.220 0.159 H81 JLS 139 JLS H82 H82 H 0 1 N N N 1.848 -16.015 -5.552 12.502 7.630 -1.342 H82 JLS 140 JLS H83 H83 H 0 1 N N N 1.803 -18.025 -7.687 11.673 9.719 -0.294 H83 JLS 141 JLS H84 H84 H 0 1 N N N 2.086 -16.373 -8.332 12.538 9.309 1.207 H84 JLS 142 JLS H85 H85 H 0 1 N N N 0.126 -15.546 -7.043 14.689 9.333 -0.026 H85 JLS 143 JLS H86 H86 H 0 1 N N N -0.166 -17.211 -6.435 13.824 9.743 -1.527 H86 JLS 144 JLS H87 H87 H 0 1 N N N -0.952 -17.968 -8.467 12.995 11.831 -0.478 H87 JLS 145 JLS H88 H88 H 0 1 N N N 0.073 -16.834 -9.410 13.860 11.421 1.022 H88 JLS 146 JLS H89 H89 H 0 1 N N N -1.690 -15.460 -9.637 16.011 11.445 -0.211 H89 JLS 147 JLS H90 H90 H 0 1 N N N -1.739 -15.252 -7.853 15.146 11.855 -1.712 H90 JLS 148 JLS H91 H91 H 0 1 N N N -3.904 -16.049 -8.724 16.096 13.884 -0.649 H91 JLS 149 JLS H92 H92 H 0 1 N N N -3.091 -17.482 -9.439 14.317 13.943 -0.663 H92 JLS 150 JLS H93 H93 H 0 1 N N N -3.139 -17.274 -7.655 15.182 13.533 0.837 H93 JLS 151 # # 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 JLS C17 C18 SING N N 1 JLS C17 C16 SING N N 2 JLS C16 C15 SING N N 3 JLS C14 C15 SING N N 4 JLS C14 C13 SING N N 5 JLS C13 C12 SING N N 6 JLS C12 C11 SING N N 7 JLS C11 C10 SING N N 8 JLS C10 C9 SING N N 9 JLS C9 C8 SING N N 10 JLS C8 C7 SING N N 11 JLS C7 C6 SING N N 12 JLS C5 C6 SING N N 13 JLS C5 C4 SING N N 14 JLS C4 O4 SING N N 15 JLS C4 C3 SING N N 16 JLS O3 C3 SING N N 17 JLS C3 C2 SING N N 18 JLS O2A C2A SING N N 19 JLS CAK CAJ SING N N 20 JLS CAK CAL SING N N 21 JLS C2 N2 SING N N 22 JLS C2 C1 SING N N 23 JLS CAI CAJ SING N N 24 JLS CAI CAH SING N N 25 JLS O3A C3A SING N N 26 JLS N2 CAA SING N N 27 JLS C2A C3A SING N N 28 JLS C2A C1A SING N N 29 JLS O1A C1 SING N N 30 JLS O1A C1A SING N N 31 JLS CAF CAG SING N N 32 JLS CAF CAE SING N N 33 JLS CAC CAD SING N N 34 JLS CAC CAB SING N N 35 JLS CAD CAE SING N N 36 JLS CAL CAM SING N N 37 JLS C3A C4A SING N N 38 JLS C1A O5A SING N N 39 JLS CAA CAB SING N N 40 JLS CAA OAA DOUB N N 41 JLS CAH CAG SING N N 42 JLS CAM CAN SING N N 43 JLS C4A O4A SING N N 44 JLS C4A C5M SING N N 45 JLS O5A C5M SING N N 46 JLS CAN CAO SING N N 47 JLS C5M C6A SING N N 48 JLS CAX CAW SING N N 49 JLS CAO CAP DOUB N Z 50 JLS CAW CAV SING N N 51 JLS C6A O6A SING N N 52 JLS CAP CAQ SING N N 53 JLS CAV CAU SING N N 54 JLS CAQ CAR SING N N 55 JLS CAR CAS SING N N 56 JLS CAT CAU SING N N 57 JLS CAT CAS SING N N 58 JLS CAB H1 SING N N 59 JLS CAB H2 SING N N 60 JLS CAC H3 SING N N 61 JLS CAC H4 SING N N 62 JLS CAD H5 SING N N 63 JLS CAD H6 SING N N 64 JLS CAE H7 SING N N 65 JLS CAE H8 SING N N 66 JLS CAF H9 SING N N 67 JLS CAF H10 SING N N 68 JLS CAG H11 SING N N 69 JLS CAG H12 SING N N 70 JLS CAH H13 SING N N 71 JLS CAH H14 SING N N 72 JLS CAI H15 SING N N 73 JLS CAI H16 SING N N 74 JLS CAJ H17 SING N N 75 JLS CAJ H18 SING N N 76 JLS CAK H19 SING N N 77 JLS CAK H20 SING N N 78 JLS CAL H21 SING N N 79 JLS CAL H22 SING N N 80 JLS CAM H23 SING N N 81 JLS CAM H24 SING N N 82 JLS CAN H25 SING N N 83 JLS CAN H26 SING N N 84 JLS CAO H27 SING N N 85 JLS CAP H28 SING N N 86 JLS CAQ H29 SING N N 87 JLS CAQ H30 SING N N 88 JLS CAR H31 SING N N 89 JLS CAR H32 SING N N 90 JLS CAS H33 SING N N 91 JLS CAS H34 SING N N 92 JLS CAT H35 SING N N 93 JLS CAT H36 SING N N 94 JLS CAU H37 SING N N 95 JLS CAU H38 SING N N 96 JLS CAV H39 SING N N 97 JLS CAV H40 SING N N 98 JLS CAW H41 SING N N 99 JLS CAW H42 SING N N 100 JLS CAX H43 SING N N 101 JLS CAX H44 SING N N 102 JLS CAX H45 SING N N 103 JLS C1 H46 SING N N 104 JLS C1 H47 SING N N 105 JLS C1A H48 SING N N 106 JLS C2 H49 SING N N 107 JLS C2A H50 SING N N 108 JLS N2 H51 SING N N 109 JLS O2A H52 SING N N 110 JLS C3 H53 SING N N 111 JLS C3A H54 SING N N 112 JLS O3 H55 SING N N 113 JLS O3A H56 SING N N 114 JLS C4 H57 SING N N 115 JLS C4A H58 SING N N 116 JLS O4 H59 SING N N 117 JLS O4A H60 SING N N 118 JLS C5 H61 SING N N 119 JLS C5 H62 SING N N 120 JLS C5M H63 SING N N 121 JLS O6A H64 SING N N 122 JLS C6 H65 SING N N 123 JLS C6 H66 SING N N 124 JLS C6A H67 SING N N 125 JLS C6A H68 SING N N 126 JLS C7 H69 SING N N 127 JLS C7 H70 SING N N 128 JLS C8 H71 SING N N 129 JLS C8 H72 SING N N 130 JLS C9 H73 SING N N 131 JLS C9 H74 SING N N 132 JLS C10 H75 SING N N 133 JLS C10 H76 SING N N 134 JLS C11 H77 SING N N 135 JLS C11 H78 SING N N 136 JLS C12 H79 SING N N 137 JLS C12 H80 SING N N 138 JLS C13 H81 SING N N 139 JLS C13 H82 SING N N 140 JLS C14 H83 SING N N 141 JLS C14 H84 SING N N 142 JLS C15 H85 SING N N 143 JLS C15 H86 SING N N 144 JLS C16 H87 SING N N 145 JLS C16 H88 SING N N 146 JLS C17 H89 SING N N 147 JLS C17 H90 SING N N 148 JLS C18 H91 SING N N 149 JLS C18 H92 SING N N 150 JLS C18 H93 SING N N 151 # # 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 JLS SMILES ACDLabs 12.01 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCC\C=C/CCCCCCCC" JLS InChI InChI 1.03 "InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,40-42,44-48,50-51,53-56H,3-16,19-39H2,1-2H3,(H,49,52)/b18-17-/t40-,41+,42+,44-,45-,46-,47+,48-/m0/s1" JLS InChIKey InChI 1.03 QMLKBWVXCMTWOZ-WWHSRKRPSA-N JLS SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC" JLS SMILES CACTVS 3.385 "CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC" JLS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O)O" JLS SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)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 JLS "SYSTEMATIC NAME" ACDLabs 12.01 "(15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide" JLS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]tetracos-15-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JLS "Create component" 2013-08-01 RCSB JLS "Initial release" 2013-10-02 RCSB JLS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JLS _pdbx_chem_comp_synonyms.name PBS-44 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##