data_DB3 # _chem_comp.id DB3 _chem_comp.name "(11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-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 DB3 _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 3ARF _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 DB3 C1 C1 C 0 1 N N N -9.562 -44.082 -62.741 -2.523 5.038 1.537 C1 DB3 1 DB3 C2 C2 C 0 1 N N S -9.940 -45.082 -63.845 -2.628 3.512 1.564 C2 DB3 2 DB3 N2 N2 N 0 1 N N N -11.410 -45.154 -63.929 -1.571 2.935 0.728 N2 DB3 3 DB3 C3 C3 C 0 1 N N S -9.368 -46.469 -63.505 -3.994 3.085 1.026 C3 DB3 4 DB3 O3 O3 O 0 1 N N N -7.939 -46.366 -63.487 -5.024 3.753 1.758 O3 DB3 5 DB3 C4 C4 C 0 1 N N R -9.734 -47.628 -64.441 -4.155 1.572 1.184 C4 DB3 6 DB3 O4 O4 O 0 1 N N N -8.869 -48.740 -64.155 -3.125 0.905 0.451 O4 DB3 7 DB3 C5 C5 C 0 1 N N N -9.630 -47.308 -65.932 -5.522 1.145 0.645 C5 DB3 8 DB3 C6 C6 C 0 1 N N N -9.475 -48.574 -66.774 -5.734 -0.346 0.916 C6 DB3 9 DB3 C7 C7 C 0 1 N N N -10.819 -49.176 -67.157 -7.101 -0.773 0.377 C7 DB3 10 DB3 C8 C8 C 0 1 N N N -10.770 -49.697 -68.585 -7.313 -2.263 0.648 C8 DB3 11 DB3 C9 C9 C 0 1 N N N -11.075 -51.189 -68.635 -8.680 -2.690 0.109 C9 DB3 12 DB3 C10 C10 C 0 1 N N N -9.808 -52.016 -68.814 -8.892 -4.181 0.380 C10 DB3 13 DB3 C11 C11 C 0 1 N N N -10.027 -53.112 -69.844 -10.259 -4.608 -0.159 C11 DB3 14 DB3 C12 C12 C 0 1 N N N -9.935 -54.481 -69.187 -10.471 -6.099 0.112 C12 DB3 15 DB3 C13 C13 C 0 1 N N N -8.955 -55.378 -69.931 -11.838 -6.526 -0.427 C13 DB3 16 DB3 C14 C14 C 0 1 N N N -7.682 -55.571 -69.117 -12.050 -8.017 -0.156 C14 DB3 17 DB3 C15 C15 C 0 1 N N N -6.769 -56.602 -69.768 -13.417 -8.443 -0.695 C15 DB3 18 DB3 C16 C16 C 0 1 N N N -5.316 -56.159 -69.686 -13.629 -9.934 -0.424 C16 DB3 19 DB3 C17 C17 C 0 1 N N N -4.389 -57.323 -70.005 -14.996 -10.361 -0.963 C17 DB3 20 DB3 C18 C18 C 0 1 N N N -2.971 -56.840 -70.208 -15.208 -11.852 -0.692 C18 DB3 21 DB3 C1A C1A C 0 1 N N S -9.524 -43.863 -60.356 -2.727 6.932 0.083 C1A DB3 22 DB3 O1A O1A O 0 1 N N N -10.117 -44.490 -61.494 -2.799 5.511 0.218 O1A DB3 23 DB3 C2A C2A C 0 1 N N R -9.811 -44.722 -59.131 -3.277 7.344 -1.285 C2A DB3 24 DB3 O2A O2A O 0 1 N N N -9.294 -46.036 -59.332 -4.620 6.873 -1.421 O2A DB3 25 DB3 C3A C3A C 0 1 N N S -11.312 -44.786 -58.869 -2.405 6.728 -2.384 C3A DB3 26 DB3 O3A O3A O 0 1 N N N -11.539 -45.511 -57.660 -2.867 7.167 -3.663 O3A DB3 27 DB3 C4A C4A C 0 1 N N R -11.907 -43.382 -58.761 -0.955 7.178 -2.181 C4A DB3 28 DB3 O4A O4A O 0 1 N N N -11.486 -42.757 -57.541 -0.871 8.597 -2.320 O4A DB3 29 DB3 O5A O5A O 0 1 N N N -11.320 -40.268 -60.804 1.405 6.794 0.715 O5A DB3 30 DB3 C5M C5M C 0 1 N N R -11.493 -42.520 -59.954 -0.494 6.773 -0.779 C5M DB3 31 DB3 C6A C6A C 0 1 N N N -11.943 -41.073 -59.798 0.933 7.271 -0.546 C6A DB3 32 DB3 O6A O6A O 0 1 N N N -10.072 -42.557 -60.130 -1.366 7.353 0.194 O6A DB3 33 DB3 CAA CAA C 0 1 N N N -12.240 -44.153 -64.299 -0.342 2.731 1.242 CAA DB3 34 DB3 OAA OAA O 0 1 N N N -11.901 -43.013 -64.607 -0.110 3.024 2.395 OAA DB3 35 DB3 CAB CAB C 0 1 N N N -13.712 -44.498 -64.316 0.744 2.137 0.382 CAB DB3 36 DB3 CAC CAC C 0 1 N N N -14.303 -44.176 -65.686 2.031 2.012 1.200 CAC DB3 37 DB3 CAD CAD C 0 1 N N N -14.597 -45.443 -66.484 3.134 1.409 0.327 CAD DB3 38 DB3 CAE CAE C 0 1 N N N -14.795 -45.132 -67.964 4.420 1.284 1.145 CAE DB3 39 DB3 CAF CAF C 0 1 N N N -15.282 -46.354 -68.743 5.523 0.681 0.273 CAF DB3 40 DB3 CAG CAG C 0 1 N N N -14.732 -46.378 -70.169 6.810 0.556 1.091 CAG DB3 41 DB3 CAH CAH C 0 1 N N N -15.730 -45.830 -71.188 7.912 -0.047 0.218 CAH DB3 42 DB3 CAI CAI C 0 1 N N N -15.493 -46.430 -72.572 9.199 -0.172 1.036 CAI DB3 43 DB3 CAJ CAJ C 0 1 N N N -15.334 -45.359 -73.651 10.302 -0.775 0.164 CAJ DB3 44 DB3 CAK CAK C 0 1 N N N -13.874 -45.213 -74.035 11.569 -0.899 0.970 CAK DB3 45 DB3 CAL CAL C 0 1 N N N -13.428 -44.495 -75.074 12.198 -2.046 1.030 CAL DB3 46 DB3 CAM CAM C 0 1 N N N -14.324 -43.729 -76.025 11.743 -3.200 0.174 CAM DB3 47 DB3 CAN CAN C 0 1 N N N -14.580 -42.341 -75.486 12.910 -3.727 -0.621 CAN DB3 48 DB3 CAO CAO C 0 1 N N N -15.339 -41.485 -76.165 13.233 -4.995 -0.548 CAO DB3 49 DB3 CAP CAP C 0 1 N N N -15.594 -40.102 -75.607 14.400 -5.521 -1.343 CAP DB3 50 DB3 CAQ CAQ C 0 1 N N N -16.972 -39.595 -76.037 15.383 -6.221 -0.402 CAQ DB3 51 DB3 CAR CAR C 0 1 N N N -18.105 -40.168 -75.190 16.568 -6.756 -1.209 CAR DB3 52 DB3 CAS CAS C 0 1 N N N -19.458 -39.651 -75.656 17.551 -7.456 -0.269 CAS DB3 53 DB3 CAT CAT C 0 1 N N N -20.535 -40.011 -74.656 18.736 -7.991 -1.075 CAT DB3 54 DB3 H1 H1 H 0 1 N N N -8.466 -44.038 -62.652 -3.244 5.464 2.235 H1 DB3 55 DB3 H1A H1A H 0 1 N N N -9.954 -43.088 -63.003 -1.516 5.338 1.828 H1A DB3 56 DB3 H2 H2 H 0 1 N N N -9.525 -44.754 -64.810 -2.514 3.158 2.589 H2 DB3 57 DB3 HN2 HN2 H 0 1 N N N -11.834 -46.027 -63.689 -1.757 2.701 -0.194 HN2 DB3 58 DB3 H3 H3 H 0 1 N N N -9.825 -46.726 -62.538 -4.068 3.350 -0.029 H3 DB3 59 DB3 HO3 HO3 H 0 1 N N N -7.563 -47.213 -63.279 -4.974 3.623 2.715 HO3 DB3 60 DB3 H4 H4 H 0 1 N N N -10.793 -47.851 -64.247 -4.081 1.307 2.238 H4 DB3 61 DB3 HO4 HO4 H 0 1 N N N -9.085 -49.466 -64.729 -3.130 1.095 -0.497 HO4 DB3 62 DB3 H5 H5 H 0 1 N N N -10.546 -46.786 -66.246 -6.304 1.719 1.142 H5 DB3 63 DB3 H5A H5A H 0 1 N N N -8.752 -46.666 -66.095 -5.563 1.329 -0.429 H5A DB3 64 DB3 H6 H6 H 0 1 N N N -8.930 -48.318 -67.695 -4.952 -0.920 0.419 H6 DB3 65 DB3 H6A H6A H 0 1 N N N -8.912 -49.317 -66.190 -5.693 -0.530 1.989 H6A DB3 66 DB3 H7 H7 H 0 1 N N N -11.052 -50.007 -66.475 -7.883 -0.198 0.874 H7 DB3 67 DB3 H7A H7A H 0 1 N N N -11.598 -48.403 -67.079 -7.142 -0.589 -0.697 H7A DB3 68 DB3 H8 H8 H 0 1 N N N -11.518 -49.159 -69.187 -6.531 -2.838 0.151 H8 DB3 69 DB3 H8A H8A H 0 1 N N N -9.763 -49.525 -68.994 -7.272 -2.447 1.721 H8A DB3 70 DB3 H9 H9 H 0 1 N N N -11.559 -51.483 -67.692 -9.462 -2.116 0.606 H9 DB3 71 DB3 H9A H9A H 0 1 N N N -11.747 -51.384 -69.483 -8.721 -2.507 -0.965 H9A DB3 72 DB3 H10 H10 H 0 1 N N N -8.994 -51.359 -69.155 -8.110 -4.755 -0.117 H10 DB3 73 DB3 H10A H10A H 0 0 N N N -9.539 -52.475 -67.851 -8.851 -4.365 1.453 H10A DB3 74 DB3 H11 H11 H 0 1 N N N -11.024 -52.993 -70.292 -11.041 -4.034 0.338 H11 DB3 75 DB3 H11A H11A H 0 0 N N N -9.256 -53.033 -70.625 -10.300 -4.424 -1.232 H11A DB3 76 DB3 H12 H12 H 0 1 N N N -9.590 -54.357 -68.150 -9.689 -6.673 -0.385 H12 DB3 77 DB3 H12A H12A H 0 0 N N N -10.930 -54.951 -69.199 -10.430 -6.283 1.185 H12A DB3 78 DB3 H13 H13 H 0 1 N N N -9.424 -56.358 -70.104 -12.620 -5.951 0.070 H13 DB3 79 DB3 H13A H13A H 0 0 N N N -8.699 -54.911 -70.894 -11.879 -6.342 -1.500 H13A DB3 80 DB3 H14 H14 H 0 1 N N N -7.149 -54.611 -69.054 -11.268 -8.591 -0.653 H14 DB3 81 DB3 H14A H14A H 0 0 N N N -7.952 -55.918 -68.109 -12.009 -8.200 0.918 H14A DB3 82 DB3 H15 H15 H 0 1 N N N -6.882 -57.563 -69.246 -14.199 -7.869 -0.198 H15 DB3 83 DB3 H15A H15A H 0 0 N N N -7.051 -56.716 -70.825 -13.458 -8.259 -1.768 H15A DB3 84 DB3 H16 H16 H 0 1 N N N -5.143 -55.350 -70.411 -12.847 -10.508 -0.921 H16 DB3 85 DB3 H16A H16A H 0 0 N N N -5.105 -55.798 -68.669 -13.588 -10.118 0.650 H16A DB3 86 DB3 H17 H17 H 0 1 N N N -4.408 -58.037 -69.168 -15.778 -9.787 -0.466 H17 DB3 87 DB3 H17A H17A H 0 0 N N N -4.735 -57.816 -70.926 -15.037 -10.177 -2.036 H17A DB3 88 DB3 H18 H18 H 0 1 N N N -2.320 -57.697 -70.437 -15.167 -12.036 0.382 H18 DB3 89 DB3 H18A H18A H 0 0 N N N -2.943 -56.125 -71.044 -16.182 -12.156 -1.076 H18A DB3 90 DB3 H18B H18B H 0 0 N N N -2.617 -56.346 -69.291 -14.426 -12.426 -1.189 H18B DB3 91 DB3 H1AA H1AA H 0 0 N N N -8.444 -43.762 -60.537 -3.318 7.402 0.869 H1AA DB3 92 DB3 H2A H2A H 0 1 N N N -9.321 -44.270 -58.256 -3.261 8.430 -1.372 H2A DB3 93 DB3 HO2A HO2A H 0 0 N N N -9.475 -46.568 -58.566 -5.227 7.220 -0.754 HO2A DB3 94 DB3 H3A H3A H 0 1 N N N -11.804 -45.297 -59.710 -2.462 5.641 -2.328 H3A DB3 95 DB3 HO3A HO3A H 0 0 N N N -12.472 -45.556 -57.488 -3.783 6.922 -3.855 HO3A DB3 96 DB3 H4A H4A H 0 1 N N N -13.003 -43.475 -58.761 -0.318 6.701 -2.926 H4A DB3 97 DB3 HO4A HO4A H 0 0 N N N -11.861 -41.886 -57.485 -1.153 8.925 -3.185 HO4A DB3 98 DB3 HO5A HO5A H 0 0 N N N -11.601 -39.366 -60.707 2.306 7.072 0.929 HO5A DB3 99 DB3 H5M H5M H 0 1 N N N -11.990 -42.940 -60.841 -0.520 5.687 -0.687 H5M DB3 100 DB3 H6AA H6AA H 0 0 N N N -11.654 -40.705 -58.803 0.943 8.361 -0.549 H6AA DB3 101 DB3 H6AB H6AB H 0 0 N N N -13.036 -41.015 -59.907 1.581 6.900 -1.340 H6AB DB3 102 DB3 HAB HAB H 0 1 N N N -13.837 -45.571 -64.108 0.436 1.151 0.036 HAB DB3 103 DB3 HABA HABA H 0 0 N N N -14.233 -43.910 -63.547 0.922 2.784 -0.477 HABA DB3 104 DB3 HAC HAC H 0 1 N N N -15.242 -43.621 -65.544 2.339 2.998 1.546 HAC DB3 105 DB3 HACA HACA H 0 0 N N N -13.582 -43.564 -66.247 1.853 1.365 2.059 HACA DB3 106 DB3 HAD HAD H 0 1 N N N -13.749 -46.136 -66.376 2.825 0.423 -0.019 HAD DB3 107 DB3 HADA HADA H 0 0 N N N -15.515 -45.905 -66.092 3.311 2.056 -0.532 HADA DB3 108 DB3 HAE HAE H 0 1 N N N -15.544 -44.332 -68.059 4.729 2.270 1.491 HAE DB3 109 DB3 HAEA HAEA H 0 0 N N N -13.834 -44.805 -68.387 4.243 0.637 2.005 HAEA DB3 110 DB3 HAF HAF H 0 1 N N N -14.945 -47.262 -68.221 5.214 -0.305 -0.073 HAF DB3 111 DB3 HAFA HAFA H 0 0 N N N -16.381 -46.327 -68.790 5.701 1.328 -0.586 HAFA DB3 112 DB3 HAG HAG H 0 1 N N N -13.823 -45.759 -70.203 7.118 1.542 1.437 HAG DB3 113 DB3 HAGA HAGA H 0 0 N N N -14.498 -47.419 -70.435 6.632 -0.091 1.950 HAGA DB3 114 DB3 HAH HAH H 0 1 N N N -16.749 -46.083 -70.860 7.604 -1.033 -0.128 HAH DB3 115 DB3 HAHA HAHA H 0 0 N N N -15.614 -44.738 -71.249 8.090 0.600 -0.641 HAHA DB3 116 DB3 HAI HAI H 0 1 N N N -14.573 -47.032 -72.539 9.507 0.814 1.382 HAI DB3 117 DB3 HAIA HAIA H 0 0 N N N -16.355 -47.062 -72.831 9.021 -0.819 1.895 HAIA DB3 118 DB3 HAJ HAJ H 0 1 N N N -15.914 -45.651 -74.539 9.993 -1.761 -0.182 HAJ DB3 119 DB3 HAJA HAJA H 0 0 N N N -15.704 -44.398 -73.264 10.479 -0.128 -0.696 HAJA DB3 120 DB3 HAK HAK H 0 1 N N N -13.142 -45.724 -73.427 11.959 -0.041 1.498 HAK DB3 121 DB3 HAL HAL H 0 1 N N N -12.362 -44.460 -75.244 13.042 -2.165 1.692 HAL DB3 122 DB3 HAM HAM H 0 1 N N N -13.833 -43.653 -77.006 11.350 -3.992 0.811 HAM DB3 123 DB3 HAMA HAMA H 0 0 N N N -15.281 -44.261 -76.131 10.962 -2.862 -0.508 HAMA DB3 124 DB3 HAN HAN H 0 1 N N N -14.144 -42.042 -74.544 13.480 -3.060 -1.250 HAN DB3 125 DB3 HAO HAO H 0 1 N N N -15.771 -41.776 -77.111 12.663 -5.662 0.081 HAO DB3 126 DB3 HAP HAP H 0 1 N N N -15.552 -40.143 -74.509 14.041 -6.232 -2.088 HAP DB3 127 DB3 HAPA HAPA H 0 0 N N N -14.823 -39.414 -75.984 14.902 -4.693 -1.843 HAPA DB3 128 DB3 HAQ HAQ H 0 1 N N N -16.985 -38.500 -75.937 15.742 -5.511 0.342 HAQ DB3 129 DB3 HAQA HAQA H 0 0 N N N -17.139 -39.890 -77.084 14.881 -7.049 0.098 HAQA DB3 130 DB3 HAR HAR H 0 1 N N N -18.094 -41.265 -75.276 16.209 -7.466 -1.954 HAR DB3 131 DB3 HARA HARA H 0 0 N N N -17.952 -39.870 -74.142 17.070 -5.928 -1.709 HARA DB3 132 DB3 HAS HAS H 0 1 N N N -19.411 -38.557 -75.757 17.910 -6.745 0.476 HAS DB3 133 DB3 HASA HASA H 0 0 N N N -19.702 -40.105 -76.628 17.049 -8.284 0.232 HASA DB3 134 DB3 HAT HAT H 0 1 N N N -21.505 -39.630 -75.008 19.436 -8.489 -0.405 HAT DB3 135 DB3 HATA HATA H 0 0 N N N -20.587 -41.105 -74.551 18.377 -8.701 -1.820 HATA DB3 136 DB3 HATB HATB H 0 0 N N N -20.296 -39.560 -73.682 19.238 -7.163 -1.575 HATB DB3 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 DB3 C1 C2 SING N N 1 DB3 C1 O1A SING N N 2 DB3 C2 N2 SING N N 3 DB3 C2 C3 SING N N 4 DB3 N2 CAA SING N N 5 DB3 C3 O3 SING N N 6 DB3 C3 C4 SING N N 7 DB3 C4 O4 SING N N 8 DB3 C4 C5 SING N N 9 DB3 C5 C6 SING N N 10 DB3 C6 C7 SING N N 11 DB3 C7 C8 SING N N 12 DB3 C8 C9 SING N N 13 DB3 C9 C10 SING N N 14 DB3 C10 C11 SING N N 15 DB3 C11 C12 SING N N 16 DB3 C12 C13 SING N N 17 DB3 C13 C14 SING N N 18 DB3 C14 C15 SING N N 19 DB3 C15 C16 SING N N 20 DB3 C16 C17 SING N N 21 DB3 C17 C18 SING N N 22 DB3 C1A O1A SING N N 23 DB3 C1A C2A SING N N 24 DB3 C1A O6A SING N N 25 DB3 C2A O2A SING N N 26 DB3 C2A C3A SING N N 27 DB3 C3A O3A SING N N 28 DB3 C3A C4A SING N N 29 DB3 C4A O4A SING N N 30 DB3 C4A C5M SING N N 31 DB3 O5A C6A SING N N 32 DB3 C5M C6A SING N N 33 DB3 C5M O6A SING N N 34 DB3 CAA OAA DOUB N N 35 DB3 CAA CAB SING N N 36 DB3 CAB CAC SING N N 37 DB3 CAC CAD SING N N 38 DB3 CAD CAE SING N N 39 DB3 CAE CAF SING N N 40 DB3 CAF CAG SING N N 41 DB3 CAG CAH SING N N 42 DB3 CAH CAI SING N N 43 DB3 CAI CAJ SING N N 44 DB3 CAJ CAK SING N N 45 DB3 CAK CAL DOUB N N 46 DB3 CAL CAM SING N N 47 DB3 CAM CAN SING N N 48 DB3 CAN CAO DOUB N N 49 DB3 CAO CAP SING N N 50 DB3 CAP CAQ SING N N 51 DB3 CAQ CAR SING N N 52 DB3 CAR CAS SING N N 53 DB3 CAS CAT SING N N 54 DB3 C1 H1 SING N N 55 DB3 C1 H1A SING N N 56 DB3 C2 H2 SING N N 57 DB3 N2 HN2 SING N N 58 DB3 C3 H3 SING N N 59 DB3 O3 HO3 SING N N 60 DB3 C4 H4 SING N N 61 DB3 O4 HO4 SING N N 62 DB3 C5 H5 SING N N 63 DB3 C5 H5A SING N N 64 DB3 C6 H6 SING N N 65 DB3 C6 H6A SING N N 66 DB3 C7 H7 SING N N 67 DB3 C7 H7A SING N N 68 DB3 C8 H8 SING N N 69 DB3 C8 H8A SING N N 70 DB3 C9 H9 SING N N 71 DB3 C9 H9A SING N N 72 DB3 C10 H10 SING N N 73 DB3 C10 H10A SING N N 74 DB3 C11 H11 SING N N 75 DB3 C11 H11A SING N N 76 DB3 C12 H12 SING N N 77 DB3 C12 H12A SING N N 78 DB3 C13 H13 SING N N 79 DB3 C13 H13A SING N N 80 DB3 C14 H14 SING N N 81 DB3 C14 H14A SING N N 82 DB3 C15 H15 SING N N 83 DB3 C15 H15A SING N N 84 DB3 C16 H16 SING N N 85 DB3 C16 H16A SING N N 86 DB3 C17 H17 SING N N 87 DB3 C17 H17A SING N N 88 DB3 C18 H18 SING N N 89 DB3 C18 H18A SING N N 90 DB3 C18 H18B SING N N 91 DB3 C1A H1AA SING N N 92 DB3 C2A H2A SING N N 93 DB3 O2A HO2A SING N N 94 DB3 C3A H3A SING N N 95 DB3 O3A HO3A SING N N 96 DB3 C4A H4A SING N N 97 DB3 O4A HO4A SING N N 98 DB3 O5A HO5A SING N N 99 DB3 C5M H5M SING N N 100 DB3 C6A H6AA SING N N 101 DB3 C6A H6AB SING N N 102 DB3 CAB HAB SING N N 103 DB3 CAB HABA SING N N 104 DB3 CAC HAC SING N N 105 DB3 CAC HACA SING N N 106 DB3 CAD HAD SING N N 107 DB3 CAD HADA SING N N 108 DB3 CAE HAE SING N N 109 DB3 CAE HAEA SING N N 110 DB3 CAF HAF SING N N 111 DB3 CAF HAFA SING N Z 112 DB3 CAG HAG SING N N 113 DB3 CAG HAGA SING N N 114 DB3 CAH HAH SING N N 115 DB3 CAH HAHA SING N N 116 DB3 CAI HAI SING N N 117 DB3 CAI HAIA SING N N 118 DB3 CAJ HAJ SING N E 119 DB3 CAJ HAJA SING N N 120 DB3 CAK HAK SING N N 121 DB3 CAL HAL SING N N 122 DB3 CAM HAM SING N N 123 DB3 CAM HAMA SING N N 124 DB3 CAN HAN SING N N 125 DB3 CAO HAO SING N N 126 DB3 CAP HAP SING N N 127 DB3 CAP HAPA SING N N 128 DB3 CAQ HAQ SING N N 129 DB3 CAQ HAQA SING N N 130 DB3 CAR HAR SING N N 131 DB3 CAR HARA SING N N 132 DB3 CAS HAS SING N N 133 DB3 CAS HASA SING N N 134 DB3 CAT HAT SING N N 135 DB3 CAT HATA SING N N 136 DB3 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 DB3 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" DB3 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" DB3 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" DB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "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)CCCCCCCCC/C=C\C/C=C/CCCCC)O)O" DB3 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" DB3 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 ; DB3 InChIKey InChI 1.03 WSXMIFGRYXQZQZ-HJCGRHBQSA-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 DB3 "SYSTEMATIC NAME" ACDLabs 12.01 "(11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" DB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(11Z,14E)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,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 DB3 "Create component" 2010-12-06 PDBJ DB3 "Modify descriptor" 2011-06-04 RCSB #