data_DB6 # _chem_comp.id DB6 _chem_comp.name "(11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H83 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 770.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DB6 _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 3ARG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DB6 C1 C1 C 0 1 N N N -9.834 -43.454 -62.982 -2.137 4.962 1.917 C1 DB6 1 DB6 C2 C2 C 0 1 N N S -10.122 -44.542 -64.027 -2.260 3.446 1.750 C2 DB6 2 DB6 N2 N2 N 0 1 N N N -11.582 -44.653 -64.080 -1.322 2.990 0.721 N2 DB6 3 DB6 C3 C3 C 0 1 N N S -9.507 -45.895 -63.644 -3.688 3.093 1.331 C3 DB6 4 DB6 O3 O3 O 0 1 N N N -8.080 -45.787 -63.740 -4.612 3.648 2.269 O3 DB6 5 DB6 C4 C4 C 0 1 N N R -9.965 -47.077 -64.501 -3.849 1.572 1.297 C4 DB6 6 DB6 O4 O4 O 0 1 N N N -9.424 -48.277 -63.931 -2.926 1.016 0.359 O4 DB6 7 DB6 C5 C5 C 0 1 N N N -9.539 -46.956 -65.966 -5.277 1.219 0.877 C5 DB6 8 DB6 C6 C6 C 0 1 N N N -9.600 -48.291 -66.698 -5.475 -0.296 0.964 C6 DB6 9 DB6 C7 C7 C 0 1 N N N -10.881 -48.421 -67.506 -6.903 -0.649 0.544 C7 DB6 10 DB6 C8 C8 C 0 1 N N N -11.102 -49.870 -67.904 -7.101 -2.164 0.631 C8 DB6 11 DB6 C9 C9 C 0 1 N N N -10.977 -50.059 -69.409 -8.529 -2.516 0.211 C9 DB6 12 DB6 C10 C10 C 0 1 N N N -11.157 -51.526 -69.776 -8.727 -4.031 0.298 C10 DB6 13 DB6 C11 C11 C 0 1 N N N -9.850 -52.130 -70.268 -10.155 -4.384 -0.122 C11 DB6 14 DB6 C12 C12 C 0 1 N N N -10.004 -53.629 -70.479 -10.352 -5.899 -0.036 C12 DB6 15 DB6 C13 C13 C 0 1 N N N -8.859 -54.384 -69.822 -11.781 -6.252 -0.455 C13 DB6 16 DB6 C14 C14 C 0 1 N N N -8.915 -55.864 -70.181 -11.978 -7.766 -0.369 C14 DB6 17 DB6 C15 C15 C 0 1 N N N -7.797 -56.244 -71.149 -13.407 -8.119 -0.789 C15 DB6 18 DB6 C16 C16 C 0 1 N N N -6.638 -56.911 -70.410 -13.604 -9.634 -0.702 C16 DB6 19 DB6 C17 C17 C 0 1 N N N -5.296 -56.552 -71.036 -15.033 -9.987 -1.122 C17 DB6 20 DB6 C18 C18 C 0 1 N N N -4.553 -55.547 -70.187 -15.230 -11.502 -1.035 C18 DB6 21 DB6 C1A C1A C 0 1 N N S -10.448 -43.593 -60.561 -2.464 7.034 0.758 C1A DB6 22 DB6 O1A O1A O 0 1 N N N -9.588 -43.976 -61.671 -2.542 5.608 0.709 O1A DB6 23 DB6 C2A C2A C 0 1 N N R -10.797 -44.540 -59.458 -3.147 7.626 -0.477 C2A DB6 24 DB6 O2A O2A O 0 1 N N N -10.188 -45.817 -59.670 -4.503 7.178 -0.534 O2A DB6 25 DB6 C3A C3A C 0 1 N N S -12.315 -44.694 -59.426 -2.402 7.163 -1.733 C3A DB6 26 DB6 O3A O3A O 0 1 N N N -12.695 -45.055 -58.094 -2.988 7.770 -2.887 O3A DB6 27 DB6 C4A C4A C 0 1 N N S -13.134 -43.455 -59.826 -0.933 7.582 -1.625 C4A DB6 28 DB6 O4A O4A O 0 1 N N N -14.282 -43.913 -60.552 -0.212 7.093 -2.758 O4A DB6 29 DB6 O5A O5A O 0 1 N N N -14.071 -40.748 -61.423 1.709 6.812 0.932 O5A DB6 30 DB6 C5M C5M C 0 1 N N R -12.454 -42.367 -60.683 -0.335 6.992 -0.345 C5M DB6 31 DB6 C6A C6A C 0 1 N N N -13.082 -41.002 -60.417 1.116 7.455 -0.198 C6A DB6 32 DB6 O6A O6A O 0 1 N N N -11.041 -42.276 -60.489 -1.093 7.437 0.782 O6A DB6 33 DB6 CAA CAA C 0 1 N N N -12.305 -43.991 -64.990 -0.042 2.720 1.048 CAA DB6 34 DB6 OAA OAA O 0 1 N N N -11.811 -43.253 -65.833 0.333 2.855 2.193 OAA DB6 35 DB6 CAB CAB C 0 1 N N N -13.806 -44.194 -64.926 0.922 2.252 -0.011 CAB DB6 36 DB6 CAC CAC C 0 1 N N N -14.471 -43.978 -66.286 2.297 2.019 0.619 CAC DB6 37 DB6 CAD CAD C 0 1 N N N -14.335 -45.209 -67.187 3.277 1.543 -0.455 CAD DB6 38 DB6 CAE CAE C 0 1 N N N -15.220 -45.096 -68.426 4.651 1.311 0.175 CAE DB6 39 DB6 CAF CAF C 0 1 N N N -14.681 -45.908 -69.602 5.631 0.835 -0.900 CAF DB6 40 DB6 CAG CAG C 0 1 N N N -14.644 -45.055 -70.872 7.006 0.602 -0.270 CAG DB6 41 DB6 CAH CAH C 0 1 N N N -14.704 -45.891 -72.149 7.985 0.126 -1.345 CAH DB6 42 DB6 CAI CAI C 0 1 N N N -15.187 -45.045 -73.326 9.360 -0.106 -0.715 CAI DB6 43 DB6 CAJ CAJ C 0 1 N N N -14.403 -45.342 -74.603 10.340 -0.582 -1.789 CAJ DB6 44 DB6 CAK CAK C 0 1 N N N -14.669 -44.265 -75.631 11.694 -0.811 -1.169 CAK DB6 45 DB6 CAL CAL C 0 1 N N N -13.864 -43.206 -75.724 12.286 -1.972 -1.299 CAL DB6 46 DB6 CAM CAM C 0 1 N N N -14.140 -42.128 -76.747 13.640 -2.202 -0.679 CAM DB6 47 DB6 CAN CAN C 0 1 N N N -14.845 -40.966 -76.083 13.583 -3.411 0.219 CAN DB6 48 DB6 CAO CAO C 0 1 N N N -16.034 -40.558 -76.522 14.424 -4.400 0.040 CAO DB6 49 DB6 CAP CAP C 0 1 N N N -16.737 -39.396 -75.851 14.367 -5.609 0.937 CAP DB6 50 DB6 CAQ CAQ C 0 1 N N N -18.154 -39.209 -76.396 14.216 -6.870 0.085 CAQ DB6 51 DB6 CAR CAR C 0 1 N N N -19.149 -40.132 -75.696 14.158 -8.098 0.996 CAR DB6 52 DB6 CAS CAS C 0 1 N N N -20.447 -39.416 -75.339 14.007 -9.359 0.143 CAS DB6 53 DB6 CAT CAT C 0 1 N N N -21.218 -40.173 -74.276 13.949 -10.587 1.054 CAT DB6 54 DB6 H1 H1 H 0 1 N N N -8.941 -42.897 -63.303 -2.777 5.290 2.737 H1 DB6 55 DB6 H1A H1A H 0 1 N N N -10.709 -42.789 -62.928 -1.102 5.220 2.139 H1A DB6 56 DB6 H2 H2 H 0 1 N N N -9.679 -44.272 -64.997 -2.028 2.956 2.696 H2 DB6 57 DB6 HN2 HN2 H 0 1 N N N -12.050 -45.239 -63.419 -1.622 2.882 -0.195 HN2 DB6 58 DB6 H3 H3 H 0 1 N N N -9.851 -46.110 -62.622 -3.887 3.501 0.340 H3 DB6 59 DB6 HO3 HO3 H 0 1 N N N -7.683 -46.618 -63.506 -4.446 3.388 3.186 HO3 DB6 60 DB6 H4 H4 H 0 1 N N N -11.065 -47.094 -64.501 -3.650 1.163 2.288 H4 DB6 61 DB6 HO4 HO4 H 0 1 N N N -9.697 -49.025 -64.449 -3.044 1.335 -0.546 HO4 DB6 62 DB6 H5 H5 H 0 1 N N N -10.215 -46.250 -66.470 -5.984 1.716 1.542 H5 DB6 63 DB6 H5A H5A H 0 1 N N N -8.504 -46.586 -66.000 -5.447 1.549 -0.147 H5A DB6 64 DB6 H6 H6 H 0 1 N N N -8.740 -48.362 -67.381 -4.768 -0.793 0.300 H6 DB6 65 DB6 H6A H6A H 0 1 N N N -9.562 -49.104 -65.958 -5.305 -0.627 1.989 H6A DB6 66 DB6 H7 H7 H 0 1 N N N -11.731 -48.078 -66.897 -7.610 -0.152 1.208 H7 DB6 67 DB6 H7A H7A H 0 1 N N N -10.802 -47.803 -68.413 -7.073 -0.318 -0.480 H7A DB6 68 DB6 H8 H8 H 0 1 N N N -10.347 -50.494 -67.404 -6.394 -2.661 -0.033 H8 DB6 69 DB6 H8A H8A H 0 1 N N N -12.112 -50.174 -67.591 -6.931 -2.494 1.655 H8A DB6 70 DB6 H9 H9 H 0 1 N N N -11.752 -49.463 -69.913 -9.236 -2.019 0.875 H9 DB6 71 DB6 H9A H9A H 0 1 N N N -9.980 -49.725 -69.733 -8.699 -2.186 -0.814 H9A DB6 72 DB6 H10 H10 H 0 1 N N N -11.493 -52.078 -68.886 -8.019 -4.528 -0.366 H10 DB6 73 DB6 H10A H10A H 0 0 N N N -11.910 -51.605 -70.574 -8.557 -4.362 1.322 H10A DB6 74 DB6 H11 H11 H 0 1 N N N -9.571 -51.658 -71.222 -10.862 -3.887 0.542 H11 DB6 75 DB6 H11A H11A H 0 0 N N N -9.065 -51.950 -69.519 -10.325 -4.053 -1.147 H11A DB6 76 DB6 H12 H12 H 0 1 N N N -10.954 -53.959 -70.034 -9.645 -6.396 -0.700 H12 DB6 77 DB6 H12A H12A H 0 0 N N N -10.003 -53.842 -71.558 -10.183 -6.229 0.989 H12A DB6 78 DB6 H13 H13 H 0 1 N N N -7.904 -53.965 -70.172 -12.488 -5.754 0.209 H13 DB6 79 DB6 H13A H13A H 0 0 N N N -8.937 -54.276 -68.730 -11.951 -5.921 -1.480 H13A DB6 80 DB6 H14 H14 H 0 1 N N N -8.806 -56.457 -69.261 -11.271 -8.264 -1.033 H14 DB6 81 DB6 H14A H14A H 0 0 N N N -9.884 -56.078 -70.656 -11.809 -8.097 0.656 H14A DB6 82 DB6 H15 H15 H 0 1 N N N -8.195 -56.945 -71.898 -14.114 -7.622 -0.124 H15 DB6 83 DB6 H15A H15A H 0 0 N N N -7.429 -55.334 -71.645 -13.577 -7.789 -1.813 H15A DB6 84 DB6 H16 H16 H 0 1 N N N -6.643 -56.572 -69.364 -12.897 -10.131 -1.366 H16 DB6 85 DB6 H16A H16A H 0 0 N N N -6.770 -58.002 -70.455 -13.434 -9.965 0.323 H16A DB6 86 DB6 H17 H17 H 0 1 N N N -4.688 -57.464 -71.124 -15.740 -9.490 -0.458 H17 DB6 87 DB6 H17A H17A H 0 0 N N N -5.471 -56.119 -72.032 -15.203 -9.656 -2.146 H17A DB6 88 DB6 H18 H18 H 0 1 N N N -3.590 -55.306 -70.661 -15.060 -11.832 -0.011 H18 DB6 89 DB6 H18A H18A H 0 0 N N N -5.154 -54.631 -70.093 -16.248 -11.753 -1.334 H18A DB6 90 DB6 H18B H18B H 0 0 N N N -4.374 -55.972 -69.188 -14.523 -11.999 -1.699 H18B DB6 91 DB6 H1AA H1AA H 0 0 N N N -9.482 -43.853 -61.018 -2.965 7.394 1.658 H1AA DB6 92 DB6 H2A H2A H 0 1 N N N -10.426 -44.142 -58.502 -3.125 8.714 -0.420 H2A DB6 93 DB6 HO2A HO2A H 0 0 N N N -10.422 -46.402 -58.959 -5.034 7.431 0.233 HO2A DB6 94 DB6 H3A H3A H 0 1 N N N -12.545 -45.457 -60.184 -2.469 6.079 -1.818 H3A DB6 95 DB6 HO3A HO3A H 0 0 N N N -13.639 -45.157 -58.050 -3.922 7.553 -3.014 HO3A DB6 96 DB6 H4A H4A H 0 1 N N N -13.340 -42.954 -58.869 -0.865 8.669 -1.592 H4A DB6 97 DB6 HO4A HO4A H 0 0 N N N -14.810 -43.168 -60.814 -0.540 7.423 -3.605 HO4A DB6 98 DB6 HO5A HO5A H 0 0 N N N -14.470 -39.900 -61.268 2.631 7.059 1.086 HO5A DB6 99 DB6 H5M H5M H 0 1 N N N -12.619 -42.672 -61.727 -0.366 5.904 -0.397 H5M DB6 100 DB6 H6AA H6AA H 0 0 N N N -12.306 -40.223 -60.453 1.140 8.535 -0.056 H6AA DB6 101 DB6 H6AB H6AB H 0 0 N N N -13.553 -40.997 -59.423 1.673 7.194 -1.098 H6AB DB6 102 DB6 HAB HAB H 0 1 N N N -14.008 -45.224 -64.595 0.560 1.321 -0.446 HAB DB6 103 DB6 HABA HABA H 0 0 N N N -14.228 -43.474 -64.210 1.003 3.010 -0.790 HABA DB6 104 DB6 HAC HAC H 0 1 N N N -15.540 -43.773 -66.127 2.660 2.950 1.055 HAC DB6 105 DB6 HACA HACA H 0 0 N N N -13.989 -43.123 -66.782 2.216 1.261 1.398 HACA DB6 106 DB6 HAD HAD H 0 1 N N N -13.287 -45.300 -67.507 2.914 0.612 -0.891 HAD DB6 107 DB6 HADA HADA H 0 0 N N N -14.635 -46.101 -66.617 3.358 2.301 -1.235 HADA DB6 108 DB6 HAE HAE H 0 1 N N N -16.223 -45.470 -68.174 5.014 2.242 0.610 HAE DB6 109 DB6 HAEA HAEA H 0 0 N N N -15.269 -44.039 -68.725 4.570 0.553 0.954 HAEA DB6 110 DB6 HAF HAF H 0 1 N N N -13.662 -46.249 -69.367 5.269 -0.096 -1.335 HAF DB6 111 DB6 HAFA HAFA H 0 0 N N N -15.335 -46.776 -69.770 5.712 1.593 -1.679 HAFA DB6 112 DB6 HAG HAG H 0 1 N N N -15.511 -44.378 -70.860 7.368 1.533 0.165 HAG DB6 113 DB6 HAGA HAGA H 0 0 N N N -13.706 -44.481 -70.877 6.925 -0.156 0.509 HAGA DB6 114 DB6 HAH HAH H 0 1 N N N -13.699 -46.278 -72.373 7.623 -0.805 -1.780 HAH DB6 115 DB6 HAHA HAHA H 0 0 N N N -15.402 -46.728 -71.998 8.066 0.884 -2.124 HAHA DB6 116 DB6 HAI HAI H 0 1 N N N -16.249 -45.267 -73.506 9.722 0.825 -0.279 HAI DB6 117 DB6 HAIA HAIA H 0 0 N N N -15.057 -43.983 -73.072 9.279 -0.864 0.064 HAIA DB6 118 DB6 HAJ HAJ H 0 1 N N N -13.328 -45.368 -74.373 9.977 -1.513 -2.225 HAJ DB6 119 DB6 HAJA HAJA H 0 0 N N N -14.718 -46.316 -75.006 10.421 0.176 -2.569 HAJA DB6 120 DB6 HAK HAK H 0 1 N N N -15.517 -44.354 -76.294 12.176 -0.018 -0.617 HAK DB6 121 DB6 HAL HAL H 0 1 N N N -13.012 -43.118 -75.066 11.804 -2.766 -1.851 HAL DB6 122 DB6 HAM HAM H 0 1 N N N -13.189 -41.781 -77.178 14.377 -2.367 -1.465 HAM DB6 123 DB6 HAMA HAMA H 0 0 N N N -14.778 -42.536 -77.545 13.924 -1.327 -0.093 HAMA DB6 124 DB6 HAN HAN H 0 1 N N N -14.381 -40.464 -75.247 12.849 -3.462 1.010 HAN DB6 125 DB6 HAO HAO H 0 1 N N N -16.499 -41.057 -77.359 15.157 -4.348 -0.751 HAO DB6 126 DB6 HAP HAP H 0 1 N N N -16.796 -39.593 -74.770 15.286 -5.672 1.520 HAP DB6 127 DB6 HAPA HAPA H 0 0 N N N -16.161 -38.478 -76.037 13.514 -5.522 1.611 HAPA DB6 128 DB6 HAQ HAQ H 0 1 N N N -18.462 -38.166 -76.232 13.297 -6.807 -0.498 HAQ DB6 129 DB6 HAQA HAQA H 0 0 N N N -18.153 -39.439 -77.472 15.068 -6.957 -0.589 HAQA DB6 130 DB6 HAR HAR H 0 1 N N N -19.385 -40.969 -76.370 15.077 -8.161 1.579 HAR DB6 131 DB6 HARA HARA H 0 0 N N N -18.688 -40.505 -74.769 13.306 -8.010 1.669 HARA DB6 132 DB6 HAS HAS H 0 1 N N N -20.207 -38.413 -74.958 13.088 -9.296 -0.440 HAS DB6 133 DB6 HASA HASA H 0 0 N N N -21.070 -39.337 -76.242 14.859 -9.447 -0.531 HASA DB6 134 DB6 HAT HAT H 0 1 N N N -22.147 -39.632 -74.041 13.841 -11.486 0.447 HAT DB6 135 DB6 HATA HATA H 0 0 N N N -21.463 -41.179 -74.648 14.868 -10.650 1.637 HATA DB6 136 DB6 HATB HATB H 0 0 N N N -20.603 -40.258 -73.368 13.097 -10.500 1.728 HATB DB6 137 # 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 DB6 C1 C2 SING N N 1 DB6 C1 O1A SING N N 2 DB6 C2 N2 SING N N 3 DB6 C2 C3 SING N N 4 DB6 N2 CAA SING N N 5 DB6 C3 O3 SING N N 6 DB6 C3 C4 SING N N 7 DB6 C4 O4 SING N N 8 DB6 C4 C5 SING N N 9 DB6 C5 C6 SING N N 10 DB6 C6 C7 SING N N 11 DB6 C7 C8 SING N N 12 DB6 C8 C9 SING N N 13 DB6 C9 C10 SING N N 14 DB6 C10 C11 SING N N 15 DB6 C11 C12 SING N N 16 DB6 C12 C13 SING N N 17 DB6 C13 C14 SING N N 18 DB6 C14 C15 SING N N 19 DB6 C15 C16 SING N N 20 DB6 C16 C17 SING N N 21 DB6 C17 C18 SING N N 22 DB6 C1A O1A SING N N 23 DB6 C1A C2A SING N N 24 DB6 C1A O6A SING N N 25 DB6 C2A O2A SING N N 26 DB6 C2A C3A SING N N 27 DB6 C3A O3A SING N N 28 DB6 C3A C4A SING N N 29 DB6 C4A O4A SING N N 30 DB6 C4A C5M SING N N 31 DB6 O5A C6A SING N N 32 DB6 C5M C6A SING N N 33 DB6 C5M O6A SING N N 34 DB6 CAA OAA DOUB N N 35 DB6 CAA CAB SING N N 36 DB6 CAB CAC SING N N 37 DB6 CAC CAD SING N N 38 DB6 CAD CAE SING N N 39 DB6 CAE CAF SING N N 40 DB6 CAF CAG SING N N 41 DB6 CAG CAH SING N N 42 DB6 CAH CAI SING N N 43 DB6 CAI CAJ SING N N 44 DB6 CAJ CAK SING N N 45 DB6 CAK CAL DOUB N N 46 DB6 CAL CAM SING N N 47 DB6 CAM CAN SING N N 48 DB6 CAN CAO DOUB N N 49 DB6 CAO CAP SING N N 50 DB6 CAP CAQ SING N N 51 DB6 CAQ CAR SING N N 52 DB6 CAR CAS SING N N 53 DB6 CAS CAT SING N N 54 DB6 C1 H1 SING N N 55 DB6 C1 H1A SING N N 56 DB6 C2 H2 SING N N 57 DB6 N2 HN2 SING N N 58 DB6 C3 H3 SING N N 59 DB6 O3 HO3 SING N N 60 DB6 C4 H4 SING N N 61 DB6 O4 HO4 SING N N 62 DB6 C5 H5 SING N N 63 DB6 C5 H5A SING N N 64 DB6 C6 H6 SING N N 65 DB6 C6 H6A SING N N 66 DB6 C7 H7 SING N N 67 DB6 C7 H7A SING N N 68 DB6 C8 H8 SING N N 69 DB6 C8 H8A SING N N 70 DB6 C9 H9 SING N N 71 DB6 C9 H9A SING N N 72 DB6 C10 H10 SING N N 73 DB6 C10 H10A SING N N 74 DB6 C11 H11 SING N N 75 DB6 C11 H11A SING N N 76 DB6 C12 H12 SING N N 77 DB6 C12 H12A SING N N 78 DB6 C13 H13 SING N N 79 DB6 C13 H13A SING N N 80 DB6 C14 H14 SING N N 81 DB6 C14 H14A SING N N 82 DB6 C15 H15 SING N N 83 DB6 C15 H15A SING N N 84 DB6 C16 H16 SING N N 85 DB6 C16 H16A SING N N 86 DB6 C17 H17 SING N N 87 DB6 C17 H17A SING N N 88 DB6 C18 H18 SING N N 89 DB6 C18 H18A SING N N 90 DB6 C18 H18B SING N N 91 DB6 C1A H1AA SING N N 92 DB6 C2A H2A SING N N 93 DB6 O2A HO2A SING N N 94 DB6 C3A H3A SING N N 95 DB6 O3A HO3A SING N N 96 DB6 C4A H4A SING N N 97 DB6 O4A HO4A SING N N 98 DB6 O5A HO5A SING N N 99 DB6 C5M H5M SING N N 100 DB6 C6A H6AA SING N N 101 DB6 C6A H6AB SING N N 102 DB6 CAB HAB SING N N 103 DB6 CAB HABA SING N N 104 DB6 CAC HAC SING N N 105 DB6 CAC HACA SING N N 106 DB6 CAD HAD SING N N 107 DB6 CAD HADA SING N N 108 DB6 CAE HAE SING N N 109 DB6 CAE HAEA SING N N 110 DB6 CAF HAF SING N N 111 DB6 CAF HAFA SING N E 112 DB6 CAG HAG SING N N 113 DB6 CAG HAGA SING N N 114 DB6 CAH HAH SING N N 115 DB6 CAH HAHA SING N N 116 DB6 CAI HAI SING N N 117 DB6 CAI HAIA SING N N 118 DB6 CAJ HAJ SING N E 119 DB6 CAJ HAJA SING N N 120 DB6 CAK HAK SING N N 121 DB6 CAL HAL SING N N 122 DB6 CAM HAM SING N N 123 DB6 CAM HAMA SING N N 124 DB6 CAN HAN SING N N 125 DB6 CAO HAO SING N N 126 DB6 CAP HAP SING N N 127 DB6 CAP HAPA SING N N 128 DB6 CAQ HAQ SING N N 129 DB6 CAQ HAQA SING N N 130 DB6 CAR HAR SING N N 131 DB6 CAR HARA SING N N 132 DB6 CAS HAS SING N N 133 DB6 CAS HASA SING N N 134 DB6 CAT HAT SING N N 135 DB6 CAT HATA SING N N 136 DB6 CAT HATB SING N N 137 # 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 DB6 SMILES ACDLabs 12.01 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCC/C=C/C/C=C/CCCCC" DB6 SMILES_CANONICAL CACTVS 3.370 "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)CCCCCCCCC\C=C\C\C=C\CCCCC" DB6 SMILES CACTVS 3.370 "CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC" DB6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)O)O" DB6 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O" DB6 InChI InChI 1.03 ;InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11+,18-17+/t36-,37+,38+,40-,41+,42-,43+,44-/m0/s1 ; DB6 InChIKey InChI 1.03 WSXMIFGRYXQZQZ-IHVNXUITSA-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 DB6 "SYSTEMATIC NAME" ACDLabs 12.01 "(11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" DB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(11E,14E)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-octadecan-2-yl]icosa-11,14-dienamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DB6 "Create component" 2010-12-06 PDBJ DB6 "Modify descriptor" 2011-06-04 RCSB #