data_0SH # _chem_comp.id 0SH _chem_comp.name "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H79 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-22 _chem_comp.pdbx_modified_date 2012-11-09 _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 718.057 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SH _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 4F7E _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 0SH C18 C18 C 0 1 N N N -28.442 -14.831 -0.382 -17.006 -8.335 -0.854 C18 0SH 1 0SH C17 C17 C 0 1 N N N -27.489 -14.655 0.812 -16.416 -6.938 -1.058 C17 0SH 2 0SH C16 C16 C 0 1 N N N -26.048 -14.487 0.286 -14.970 -6.918 -0.558 C16 0SH 3 0SH C15 C15 C 0 1 N N N -25.029 -14.491 1.434 -14.380 -5.521 -0.761 C15 0SH 4 0SH C14 C14 C 0 1 N N N -24.894 -13.090 2.021 -12.934 -5.501 -0.261 C14 0SH 5 0SH C13 C13 C 0 1 N N N -23.434 -12.638 1.994 -12.344 -4.104 -0.464 C13 0SH 6 0SH C12 C12 C 0 1 N N N -23.364 -11.140 2.314 -10.898 -4.083 0.036 C12 0SH 7 0SH C11 C11 C 0 1 N N N -21.930 -10.667 2.097 -10.307 -2.687 -0.167 C11 0SH 8 0SH C10 C10 C 0 1 N N N -21.906 -9.165 1.818 -8.862 -2.666 0.333 C10 0SH 9 0SH C9 C9 C 0 1 N N N -21.279 -8.875 0.441 -8.271 -1.270 0.130 C9 0SH 10 0SH C8 C8 C 0 1 N N N -22.351 -8.283 -0.491 -6.826 -1.249 0.631 C8 0SH 11 0SH C7 C7 C 0 1 N N N -21.857 -6.986 -1.134 -6.235 0.148 0.427 C7 0SH 12 0SH C6 C6 C 0 1 N N N -22.882 -6.503 -2.169 -4.790 0.168 0.928 C6 0SH 13 0SH C5 C5 C 0 1 N N N -22.172 -5.620 -3.205 -4.199 1.565 0.724 C5 0SH 14 0SH C4 C4 C 0 1 N N R -23.180 -4.961 -4.168 -2.754 1.586 1.225 C4 0SH 15 0SH O4 O4 O 0 1 N N N -24.304 -4.410 -3.445 -1.957 0.717 0.417 O4 0SH 16 0SH C3 C3 C 0 1 N N S -22.481 -3.886 -5.052 -2.204 3.011 1.137 C3 0SH 17 0SH O3 O3 O 0 1 N N N -23.136 -3.847 -6.330 -3.000 3.879 1.944 O3 0SH 18 0SH C2 C2 C 0 1 N N S -22.445 -2.483 -4.364 -0.758 3.031 1.637 C2 0SH 19 0SH C1 C1 C 0 1 N N N -22.749 -1.270 -5.292 -0.253 4.475 1.679 C1 0SH 20 0SH O1A O1A O 0 1 N N N -22.461 -1.538 -6.667 -0.404 5.069 0.388 O1A 0SH 21 0SH C1A C1A C 0 1 N N S -23.226 -0.714 -7.595 0.041 6.426 0.317 C1A 0SH 22 0SH O6A O6A O 0 1 N N N -22.519 0.506 -7.942 1.465 6.467 0.421 O6A 0SH 23 0SH C5M C5M C 0 1 N N R -21.136 0.261 -8.407 2.146 5.725 -0.593 C5M 0SH 24 0SH C6A C6A C 0 1 N N N -20.404 1.575 -8.738 3.656 5.817 -0.366 C6A 0SH 25 0SH O5A O5A O 0 1 N N N -21.230 2.698 -8.404 3.993 5.171 0.864 O5A 0SH 26 0SH C4A C4A C 0 1 N N R -21.088 -0.728 -9.620 1.800 6.306 -1.967 C4A 0SH 27 0SH O4A O4A O 0 1 N N N -21.342 -0.042 -10.866 2.255 7.659 -2.042 O4A 0SH 28 0SH C3A C3A C 0 1 N N S -22.066 -1.943 -9.419 0.281 6.266 -2.162 C3A 0SH 29 0SH O3A O3A O 0 1 N N N -22.232 -2.696 -10.636 -0.057 6.874 -3.410 O3A 0SH 30 0SH C2A C2A C 0 1 N N R -23.446 -1.508 -8.867 -0.390 7.035 -1.019 C2A 0SH 31 0SH O2A O2A O 0 1 N N N -24.248 -2.662 -8.576 -1.810 6.943 -1.151 O2A 0SH 32 0SH N2 N2 N 0 1 N N N -21.161 -2.354 -3.624 0.084 2.245 0.732 N2 0SH 33 0SH CAA CAA C 0 1 N N N -20.535 -1.205 -3.282 1.229 1.696 1.183 CAA 0SH 34 0SH OAA OAA O 0 1 N N N -20.899 -0.075 -3.602 1.562 1.852 2.339 OAA 0SH 35 0SH CAB CAB C 0 1 N N N -19.248 -1.405 -2.471 2.094 0.887 0.252 CAB 0SH 36 0SH CAC CAC C 0 1 N N N -19.382 -0.757 -1.093 3.324 0.381 1.009 CAC 0SH 37 0SH CAD CAD C 0 1 N N N -19.004 -1.769 -0.001 4.203 -0.440 0.063 CAD 0SH 38 0SH CAE CAE C 0 1 N N N -19.127 -1.108 1.371 5.432 -0.946 0.820 CAE 0SH 39 0SH CAF CAF C 0 1 N N N -19.684 -2.095 2.400 6.312 -1.767 -0.126 CAF 0SH 40 0SH CAG CAG C 0 1 N N N -19.954 -1.341 3.710 7.541 -2.273 0.631 CAG 0SH 41 0SH CAH CAH C 0 1 N N N -19.860 -2.283 4.913 8.420 -3.094 -0.314 CAH 0SH 42 0SH CAI CAI C 0 1 N N N -21.069 -2.059 5.833 9.649 -3.600 0.443 CAI 0SH 43 0SH CAJ CAJ C 0 1 N N N -20.757 -1.020 6.919 10.529 -4.420 -0.503 CAJ 0SH 44 0SH CAK CAK C 0 1 N N N -21.954 -0.787 7.868 11.758 -4.927 0.254 CAK 0SH 45 0SH CAL CAL C 0 1 N N N -22.317 0.708 7.858 12.637 -5.747 -0.692 CAL 0SH 46 0SH CAM CAM C 0 1 N N N -22.298 1.299 9.277 13.867 -6.254 0.066 CAM 0SH 47 0SH CAN CAN C 0 1 N N N -22.632 2.801 9.215 14.746 -7.074 -0.880 CAN 0SH 48 0SH CAO CAO C 0 1 N N N -21.744 3.590 10.210 15.975 -7.581 -0.123 CAO 0SH 49 0SH CAP CAP C 0 1 N N N -20.945 4.716 9.500 16.854 -8.401 -1.069 CAP 0SH 50 0SH H1 H1 H 0 1 N N N -29.472 -14.951 -0.015 -16.985 -8.587 0.206 H1 0SH 51 0SH H2 H2 H 0 1 N N N -28.385 -13.944 -1.030 -18.036 -8.350 -1.211 H2 0SH 52 0SH H3 H3 H 0 1 N N N -28.150 -15.723 -0.955 -16.418 -9.063 -1.413 H3 0SH 53 0SH H4 H4 H 0 1 N N N -27.778 -13.762 1.386 -16.437 -6.686 -2.119 H4 0SH 54 0SH H5 H5 H 0 1 N N N -27.543 -15.542 1.461 -17.004 -6.210 -0.500 H5 0SH 55 0SH H6 H6 H 0 1 N N N -25.818 -15.316 -0.399 -14.949 -7.170 0.503 H6 0SH 56 0SH H7 H7 H 0 1 N N N -25.974 -13.532 -0.255 -14.382 -7.646 -1.116 H7 0SH 57 0SH H8 H8 H 0 1 N N N -25.368 -15.183 2.219 -14.400 -5.269 -1.822 H8 0SH 58 0SH H9 H9 H 0 1 N N N -24.052 -14.821 1.052 -14.968 -4.793 -0.203 H9 0SH 59 0SH H10 H10 H 0 1 N N N -25.501 -12.389 1.429 -12.913 -5.753 0.800 H10 0SH 60 0SH H11 H11 H 0 1 N N N -25.252 -13.097 3.061 -12.346 -6.229 -0.819 H11 0SH 61 0SH H12 H12 H 0 1 N N N -22.860 -13.202 2.744 -12.364 -3.852 -1.525 H12 0SH 62 0SH H13 H13 H 0 1 N N N -23.011 -12.821 0.995 -12.932 -3.376 0.094 H13 0SH 63 0SH H14 H14 H 0 1 N N N -24.042 -10.586 1.649 -10.877 -4.335 1.097 H14 0SH 64 0SH H15 H15 H 0 1 N N N -23.657 -10.970 3.361 -10.310 -4.812 -0.522 H15 0SH 65 0SH H16 H16 H 0 1 N N N -21.497 -11.203 1.240 -10.328 -2.435 -1.227 H16 0SH 66 0SH H17 H17 H 0 1 N N N -21.337 -10.878 2.999 -10.896 -1.959 0.391 H17 0SH 67 0SH H18 H18 H 0 1 N N N -21.314 -8.663 2.597 -8.841 -2.918 1.394 H18 0SH 68 0SH H19 H19 H 0 1 N N N -22.936 -8.779 1.834 -8.274 -3.394 -0.225 H19 0SH 69 0SH H20 H20 H 0 1 N N N -20.892 -9.810 0.009 -8.292 -1.017 -0.930 H20 0SH 70 0SH H21 H21 H 0 1 N N N -20.455 -8.156 0.557 -8.860 -0.541 0.688 H21 0SH 71 0SH H22 H22 H 0 1 N N N -23.260 -8.073 0.092 -6.805 -1.501 1.691 H22 0SH 72 0SH H23 H23 H 0 1 N N N -22.583 -9.012 -1.282 -6.238 -1.977 0.072 H23 0SH 73 0SH H24 H24 H 0 1 N N N -20.893 -7.168 -1.631 -6.256 0.400 -0.633 H24 0SH 74 0SH H25 H25 H 0 1 N N N -21.730 -6.217 -0.357 -6.824 0.876 0.985 H25 0SH 75 0SH H26 H26 H 0 1 N N N -23.668 -5.921 -1.665 -4.769 -0.084 1.988 H26 0SH 76 0SH H28 H28 H 0 1 N N N -21.475 -6.241 -3.787 -4.220 1.817 -0.336 H28 0SH 77 0SH H30 H30 H 0 1 N N N -23.550 -5.746 -4.844 -2.723 1.248 2.260 H30 0SH 78 0SH H31 H31 H 0 1 N N N -24.706 -5.090 -2.918 -1.938 0.958 -0.520 H31 0SH 79 0SH H32 H32 H 0 1 N N N -21.439 -4.207 -5.196 -2.234 3.349 0.101 H32 0SH 80 0SH H33 H33 H 0 1 N N N -23.136 -4.716 -6.713 -3.041 3.623 2.876 H33 0SH 81 0SH H34 H34 H 0 1 N N N -23.246 -2.496 -3.610 -0.714 2.602 2.638 H34 0SH 82 0SH H35 H35 H 0 1 N N N -22.138 -0.416 -4.965 -0.831 5.041 2.409 H35 0SH 83 0SH H36 H36 H 0 1 N N N -23.815 -1.015 -5.199 0.799 4.484 1.963 H36 0SH 84 0SH H37 H37 H 0 1 N N N -24.203 -0.467 -7.154 -0.400 6.996 1.135 H37 0SH 85 0SH H38 H38 H 0 1 N N N -20.584 -0.218 -7.584 1.834 4.681 -0.552 H38 0SH 86 0SH H39 H39 H 0 1 N N N -19.470 1.626 -8.160 4.178 5.327 -1.188 H39 0SH 87 0SH H40 H40 H 0 1 N N N -20.172 1.601 -9.813 3.954 6.864 -0.320 H40 0SH 88 0SH H41 H41 H 0 1 N N N -20.770 3.503 -8.612 4.937 5.190 1.073 H41 0SH 89 0SH H42 H42 H 0 1 N N N -20.069 -1.142 -9.654 2.283 5.715 -2.745 H42 0SH 90 0SH H43 H43 H 0 1 N N N -20.737 0.684 -10.957 2.065 8.092 -2.885 H43 0SH 91 0SH H44 H44 H 0 1 N N N -21.608 -2.599 -8.664 -0.060 5.231 -2.154 H44 0SH 92 0SH H45 H45 H 0 1 N N N -22.827 -3.421 -10.482 -1.005 6.883 -3.599 H45 0SH 93 0SH H46 H46 H 0 1 N N N -23.944 -0.871 -9.613 -0.088 8.082 -1.058 H46 0SH 94 0SH H47 H47 H 0 1 N N N -25.092 -2.385 -8.238 -2.300 7.408 -0.459 H47 0SH 95 0SH H48 H48 H 0 1 N N N -20.714 -3.206 -3.351 -0.183 2.121 -0.192 H48 0SH 96 0SH H49 H49 H 0 1 N N N -19.060 -2.482 -2.349 1.526 0.038 -0.128 H49 0SH 97 0SH H50 H50 H 0 1 N N N -18.406 -0.944 -3.008 2.413 1.513 -0.582 H50 0SH 98 0SH H51 H51 H 0 1 N N N -18.711 0.113 -1.032 3.892 1.230 1.388 H51 0SH 99 0SH H52 H52 H 0 1 N N N -20.421 -0.430 -0.943 3.005 -0.244 1.843 H52 0SH 100 0SH H53 H53 H 0 1 N N N -19.681 -2.634 -0.053 3.635 -1.289 -0.316 H53 0SH 101 0SH H54 H54 H 0 1 N N N -17.968 -2.104 -0.155 4.522 0.185 -0.771 H54 0SH 102 0SH H55 H55 H 0 1 N N N -18.133 -0.768 1.698 6.001 -0.097 1.199 H55 0SH 103 0SH H56 H56 H 0 1 N N N -19.804 -0.244 1.296 5.114 -1.571 1.654 H56 0SH 104 0SH H57 H57 H 0 1 N N N -20.621 -2.532 2.024 5.743 -2.616 -0.505 H57 0SH 105 0SH H58 H58 H 0 1 N N N -18.952 -2.896 2.578 6.630 -1.141 -0.960 H58 0SH 106 0SH H59 H59 H 0 1 N N N -19.211 -0.538 3.823 8.109 -1.423 1.010 H59 0SH 107 0SH H60 H60 H 0 1 N N N -20.963 -0.904 3.673 7.222 -2.898 1.465 H60 0SH 108 0SH H61 H61 H 0 1 N N N -19.854 -3.326 4.563 7.852 -3.943 -0.693 H61 0SH 109 0SH H62 H62 H 0 1 N N N -18.933 -2.077 5.469 8.739 -2.468 -1.148 H62 0SH 110 0SH H63 H63 H 0 1 N N N -21.917 -1.704 5.230 10.218 -2.750 0.822 H63 0SH 111 0SH H64 H64 H 0 1 N N N -21.335 -3.012 6.314 9.331 -4.225 1.277 H64 0SH 112 0SH H65 H65 H 0 1 N N N -19.900 -1.373 7.511 9.960 -5.270 -0.882 H65 0SH 113 0SH H66 H66 H 0 1 N N N -20.500 -0.067 6.434 10.847 -3.795 -1.337 H66 0SH 114 0SH H67 H67 H 0 1 N N N -22.816 -1.378 7.526 12.326 -4.077 0.633 H67 0SH 115 0SH H68 H68 H 0 1 N N N -21.681 -1.093 8.889 11.439 -5.552 1.088 H68 0SH 116 0SH H69 H69 H 0 1 N N N -21.589 1.249 7.235 12.069 -6.597 -1.071 H69 0SH 117 0SH H70 H70 H 0 1 N N N -23.325 0.829 7.433 12.956 -5.122 -1.526 H70 0SH 118 0SH H71 H71 H 0 1 N N N -23.045 0.783 9.899 14.435 -5.404 0.445 H71 0SH 119 0SH H72 H72 H 0 1 N N N -21.299 1.164 9.717 13.548 -6.879 0.900 H72 0SH 120 0SH H73 H73 H 0 1 N N N -22.452 3.171 8.195 14.177 -7.924 -1.259 H73 0SH 121 0SH H74 H74 H 0 1 N N N -23.690 2.949 9.477 15.065 -6.449 -1.714 H74 0SH 122 0SH H75 H75 H 0 1 N N N -22.386 4.041 10.981 16.544 -6.731 0.256 H75 0SH 123 0SH H76 H76 H 0 1 N N N -21.035 2.895 10.684 15.656 -8.206 0.711 H76 0SH 124 0SH H77 H77 H 0 1 N N N -20.329 5.251 10.238 17.730 -8.762 -0.529 H77 0SH 125 0SH H78 H78 H 0 1 N N N -20.294 4.275 8.731 16.286 -9.251 -1.448 H78 0SH 126 0SH H79 H79 H 0 1 N N N -21.645 5.421 9.028 17.173 -7.776 -1.903 H79 0SH 127 0SH H27 H27 H 0 1 N N N -23.334 -7.370 -2.672 -4.201 -0.560 0.369 H27 0SH 128 0SH H29 H29 H 0 1 N N N -21.611 -4.833 -2.680 -4.788 2.293 1.282 H29 0SH 129 # 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 0SH O4A C4A SING N N 1 0SH O3A C3A SING N N 2 0SH C4A C3A SING N N 3 0SH C4A C5M SING N N 4 0SH C3A C2A SING N N 5 0SH C2A O2A SING N N 6 0SH C2A C1A SING N N 7 0SH C6A C5M SING N N 8 0SH C6A O5A SING N N 9 0SH C5M O6A SING N N 10 0SH O6A C1A SING N N 11 0SH C1A O1A SING N N 12 0SH O1A C1 SING N N 13 0SH O3 C3 SING N N 14 0SH C1 C2 SING N N 15 0SH C3 C2 SING N N 16 0SH C3 C4 SING N N 17 0SH C2 N2 SING N N 18 0SH C4 O4 SING N N 19 0SH C4 C5 SING N N 20 0SH N2 CAA SING N N 21 0SH OAA CAA DOUB N N 22 0SH CAA CAB SING N N 23 0SH C5 C6 SING N N 24 0SH CAB CAC SING N N 25 0SH C6 C7 SING N N 26 0SH C7 C8 SING N N 27 0SH CAC CAD SING N N 28 0SH C8 C9 SING N N 29 0SH C18 C17 SING N N 30 0SH CAD CAE SING N N 31 0SH C16 C17 SING N N 32 0SH C16 C15 SING N N 33 0SH C9 C10 SING N N 34 0SH CAE CAF SING N N 35 0SH C15 C14 SING N N 36 0SH C10 C11 SING N N 37 0SH C13 C14 SING N N 38 0SH C13 C12 SING N N 39 0SH C11 C12 SING N N 40 0SH CAF CAG SING N N 41 0SH CAG CAH SING N N 42 0SH CAH CAI SING N N 43 0SH CAI CAJ SING N N 44 0SH CAJ CAK SING N N 45 0SH CAL CAK SING N N 46 0SH CAL CAM SING N N 47 0SH CAN CAM SING N N 48 0SH CAN CAO SING N N 49 0SH CAP CAO SING N N 50 0SH C18 H1 SING N N 51 0SH C18 H2 SING N N 52 0SH C18 H3 SING N N 53 0SH C17 H4 SING N N 54 0SH C17 H5 SING N N 55 0SH C16 H6 SING N N 56 0SH C16 H7 SING N N 57 0SH C15 H8 SING N N 58 0SH C15 H9 SING N N 59 0SH C14 H10 SING N N 60 0SH C14 H11 SING N N 61 0SH C13 H12 SING N N 62 0SH C13 H13 SING N N 63 0SH C12 H14 SING N N 64 0SH C12 H15 SING N N 65 0SH C11 H16 SING N N 66 0SH C11 H17 SING N N 67 0SH C10 H18 SING N N 68 0SH C10 H19 SING N N 69 0SH C9 H20 SING N N 70 0SH C9 H21 SING N N 71 0SH C8 H22 SING N N 72 0SH C8 H23 SING N N 73 0SH C7 H24 SING N N 74 0SH C7 H25 SING N N 75 0SH C6 H26 SING N N 76 0SH C5 H28 SING N N 77 0SH C4 H30 SING N N 78 0SH O4 H31 SING N N 79 0SH C3 H32 SING N N 80 0SH O3 H33 SING N N 81 0SH C2 H34 SING N N 82 0SH C1 H35 SING N N 83 0SH C1 H36 SING N N 84 0SH C1A H37 SING N N 85 0SH C5M H38 SING N N 86 0SH C6A H39 SING N N 87 0SH C6A H40 SING N N 88 0SH O5A H41 SING N N 89 0SH C4A H42 SING N N 90 0SH O4A H43 SING N N 91 0SH C3A H44 SING N N 92 0SH O3A H45 SING N N 93 0SH C2A H46 SING N N 94 0SH O2A H47 SING N N 95 0SH N2 H48 SING N N 96 0SH CAB H49 SING N N 97 0SH CAB H50 SING N N 98 0SH CAC H51 SING N N 99 0SH CAC H52 SING N N 100 0SH CAD H53 SING N N 101 0SH CAD H54 SING N N 102 0SH CAE H55 SING N N 103 0SH CAE H56 SING N N 104 0SH CAF H57 SING N N 105 0SH CAF H58 SING N N 106 0SH CAG H59 SING N N 107 0SH CAG H60 SING N N 108 0SH CAH H61 SING N N 109 0SH CAH H62 SING N N 110 0SH CAI H63 SING N N 111 0SH CAI H64 SING N N 112 0SH CAJ H65 SING N N 113 0SH CAJ H66 SING N N 114 0SH CAK H67 SING N N 115 0SH CAK H68 SING N N 116 0SH CAL H69 SING N N 117 0SH CAL H70 SING N N 118 0SH CAM H71 SING N N 119 0SH CAM H72 SING N N 120 0SH CAN H73 SING N N 121 0SH CAN H74 SING N N 122 0SH CAO H75 SING N N 123 0SH CAO H76 SING N N 124 0SH CAP H77 SING N N 125 0SH CAP H78 SING N N 126 0SH CAP H79 SING N N 127 0SH C6 H27 SING N N 128 0SH C5 H29 SING N N 129 # 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 0SH SMILES ACDLabs 12.01 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" 0SH InChI InChI 1.03 "InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(44)41-32(31-49-40-39(48)38(47)37(46)34(30-42)50-40)36(45)33(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-34,36-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1" 0SH InChIKey InChI 1.03 HRAAKPGXJOTHIU-WVLAUNTOSA-N 0SH SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" 0SH SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" 0SH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" 0SH SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)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 0SH "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide" 0SH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "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]hexadecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0SH "Create component" 2012-05-22 RCSB 0SH "Initial release" 2012-11-09 RCSB #