data_8ND # _chem_comp.id 8ND _chem_comp.name "(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H73 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-21 _chem_comp.pdbx_modified_date 2017-04-07 _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 611.979 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ND _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5UWA _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 8ND C2 C1 C 0 1 N N S 43.773 52.679 49.863 0.498 3.966 0.926 C2 8ND 1 8ND C1 C2 C 0 1 N N N 44.866 51.866 50.550 0.310 4.687 -0.411 C1 8ND 2 8ND C3 C3 C 0 1 N N N 44.401 53.663 48.893 -0.867 3.736 1.577 C3 8ND 3 8ND C10 C4 C 0 1 N N N 41.472 51.889 49.484 2.490 2.672 0.735 C10 8ND 4 8ND C11 C5 C 0 1 N N N 40.398 51.642 48.445 3.234 1.381 0.509 C11 8ND 5 8ND C12 C6 C 0 1 N N N 39.111 52.382 48.806 4.740 1.638 0.601 C12 8ND 6 8ND C13 C7 C 0 1 N N N 37.910 51.926 47.985 5.496 0.328 0.371 C13 8ND 7 8ND C14 C8 C 0 1 N N N 36.626 52.472 48.599 7.001 0.584 0.464 C14 8ND 8 8ND C15 C9 C 0 1 N N N 35.339 51.950 47.959 7.757 -0.726 0.234 C15 8ND 9 8ND C16 C10 C 0 1 N N N 34.575 51.009 48.891 9.263 -0.469 0.327 C16 8ND 10 8ND C17 C11 C 0 1 N N N 33.125 50.806 48.471 10.018 -1.780 0.097 C17 8ND 11 8ND C18 C12 C 0 1 N N N 32.322 50.052 49.540 11.524 -1.523 0.190 C18 8ND 12 8ND C19 C13 C 0 1 N N N 32.951 48.719 49.945 12.280 -2.833 -0.040 C19 8ND 13 8ND C20 C14 C 0 1 N N N 31.936 47.813 50.646 13.785 -2.576 0.052 C20 8ND 14 8ND C21 C15 C 0 1 N N N 32.593 46.911 51.690 14.541 -3.887 -0.177 C21 8ND 15 8ND C22 C16 C 0 1 N N N 31.548 46.167 52.510 16.046 -3.630 -0.085 C22 8ND 16 8ND C23 C17 C 0 1 N N N 32.200 45.344 53.614 16.802 -4.940 -0.314 C23 8ND 17 8ND C24 C18 C 0 1 N N N 32.298 46.121 54.915 18.308 -4.684 -0.222 C24 8ND 18 8ND C25 C19 C 0 1 N N N 32.915 45.242 55.970 19.064 -5.994 -0.451 C25 8ND 19 8ND C30 C20 C 0 1 N N N 43.684 54.977 46.923 -2.941 2.661 1.104 C30 8ND 20 8ND C31 C21 C 0 1 N N N 42.872 56.242 46.924 -3.847 1.823 0.240 C31 8ND 21 8ND C32 C22 C 0 1 N N N 41.845 56.190 45.807 -5.201 1.656 0.933 C32 8ND 22 8ND C33 C23 C 0 1 N N N 40.602 56.977 46.192 -6.122 0.805 0.055 C33 8ND 23 8ND C34 C24 C 0 1 N N N 39.471 56.760 45.198 -7.476 0.638 0.748 C34 8ND 24 8ND C35 C25 C 0 1 N N N 38.979 55.324 45.237 -8.396 -0.212 -0.130 C35 8ND 25 8ND C36 C26 C 0 1 N N N 37.624 55.176 44.561 -9.750 -0.380 0.563 C36 8ND 26 8ND C37 C27 C 0 1 N N N 37.416 53.726 44.148 -10.670 -1.230 -0.315 C37 8ND 27 8ND C38 C28 C 0 1 N N N 35.940 53.417 43.964 -12.024 -1.398 0.378 C38 8ND 28 8ND C39 C29 C 0 1 N N N 35.708 52.041 43.344 -12.945 -2.248 -0.500 C39 8ND 29 8ND C40 C30 C 0 1 N N N 34.231 51.931 42.973 -14.298 -2.415 0.193 C40 8ND 30 8ND C41 C31 C 0 1 N N N 33.750 50.504 42.732 -15.219 -3.266 -0.685 C41 8ND 31 8ND C42 C32 C 0 1 N N N 32.229 50.422 42.853 -16.573 -3.433 0.008 C42 8ND 32 8ND C43 C33 C 0 1 N N N 31.786 49.681 44.110 -17.493 -4.284 -0.869 C43 8ND 33 8ND C44 C34 C 0 1 N N N 30.272 49.513 44.173 -18.847 -4.451 -0.176 C44 8ND 34 8ND C45 C35 C 0 1 N N N 29.864 48.870 45.482 -19.767 -5.301 -1.054 C45 8ND 35 8ND O4 O1 O 0 1 N N N 41.167 52.101 50.648 3.101 3.692 0.948 O4 8ND 36 8ND O5 O2 O 0 1 N N N 44.557 54.772 46.097 -3.301 2.999 2.207 O5 8ND 37 8ND O2 O3 O 0 1 N N N 42.879 51.857 49.104 1.148 2.688 0.699 O2 8ND 38 8ND O3 O4 O 0 1 N N N 43.407 53.973 47.927 -1.733 3.030 0.649 O3 8ND 39 8ND O3P O5 O 0 1 N N N 45.743 52.721 51.279 1.589 5.003 -0.965 O3P 8ND 40 8ND H1 H1 H 0 1 N N N 43.214 53.239 50.627 1.116 4.577 1.584 H1 8ND 41 8ND H2 H2 H 0 1 N N N 44.402 51.149 51.243 -0.234 4.040 -1.099 H2 8ND 42 8ND H3 H3 H 0 1 N N N 45.443 51.320 49.789 -0.254 5.605 -0.252 H3 8ND 43 8ND H4 H4 H 0 1 N N N 45.276 53.209 48.405 -0.742 3.141 2.482 H4 8ND 44 8ND H5 H5 H 0 1 N N N 44.710 54.575 49.425 -1.314 4.696 1.833 H5 8ND 45 8ND H6 H6 H 0 1 N N N 40.190 50.563 48.391 2.942 0.656 1.268 H6 8ND 46 8ND H7 H7 H 0 1 N N N 40.755 51.996 47.467 2.992 0.990 -0.480 H7 8ND 47 8ND H8 H8 H 0 1 N N N 39.265 53.457 48.634 5.032 2.364 -0.158 H8 8ND 48 8ND H9 H9 H 0 1 N N N 38.894 52.209 49.870 4.982 2.029 1.589 H9 8ND 49 8ND H10 H10 H 0 1 N N N 37.871 50.827 47.975 5.204 -0.398 1.131 H10 8ND 50 8ND H11 H11 H 0 1 N N N 38.009 52.299 46.955 5.254 -0.063 -0.617 H11 8ND 51 8ND H12 H12 H 0 1 N N N 36.638 53.567 48.500 7.293 1.310 -0.295 H12 8ND 52 8ND H13 H13 H 0 1 N N N 36.613 52.200 49.665 7.243 0.975 1.452 H13 8ND 53 8ND H14 H14 H 0 1 N N N 34.693 52.806 47.711 7.465 -1.452 0.993 H14 8ND 54 8ND H15 H15 H 0 1 N N N 35.596 51.406 47.038 7.515 -1.117 -0.754 H15 8ND 55 8ND H16 H16 H 0 1 N N N 35.080 50.032 48.893 9.555 0.256 -0.433 H16 8ND 56 8ND H17 H17 H 0 1 N N N 34.590 51.432 49.906 9.505 -0.079 1.315 H17 8ND 57 8ND H18 H18 H 0 1 N N N 32.661 51.790 48.305 9.726 -2.505 0.856 H18 8ND 58 8ND H19 H19 H 0 1 N N N 33.103 50.228 47.535 9.776 -2.170 -0.891 H19 8ND 59 8ND H20 H20 H 0 1 N N N 32.248 50.689 50.434 11.816 -0.797 -0.570 H20 8ND 60 8ND H21 H21 H 0 1 N N N 31.314 49.856 49.145 11.766 -1.132 1.178 H21 8ND 61 8ND H22 H22 H 0 1 N N N 33.322 48.210 49.043 11.988 -3.559 0.719 H22 8ND 62 8ND H23 H23 H 0 1 N N N 33.790 48.912 50.629 12.038 -3.224 -1.028 H23 8ND 63 8ND H24 H24 H 0 1 N N N 31.184 48.442 51.144 14.077 -1.851 -0.707 H24 8ND 64 8ND H25 H25 H 0 1 N N N 31.444 47.182 49.891 14.027 -2.186 1.041 H25 8ND 65 8ND H26 H26 H 0 1 N N N 33.236 46.179 51.179 14.249 -4.612 0.582 H26 8ND 66 8ND H27 H27 H 0 1 N N N 33.205 47.529 52.364 14.299 -4.278 -1.166 H27 8ND 67 8ND H28 H28 H 0 1 N N N 30.861 46.897 52.964 16.338 -2.905 -0.844 H28 8ND 68 8ND H29 H29 H 0 1 N N N 30.983 45.495 51.847 16.288 -3.239 0.904 H29 8ND 69 8ND H30 H30 H 0 1 N N N 31.599 44.438 53.785 16.510 -5.666 0.445 H30 8ND 70 8ND H31 H31 H 0 1 N N N 33.213 45.057 53.294 16.560 -5.331 -1.303 H31 8ND 71 8ND H32 H32 H 0 1 N N N 32.925 47.012 54.765 18.600 -3.958 -0.981 H32 8ND 72 8ND H33 H33 H 0 1 N N N 31.292 46.430 55.236 18.550 -4.293 0.766 H33 8ND 73 8ND H34 H34 H 0 1 N N N 32.989 45.800 56.915 18.822 -6.385 -1.440 H34 8ND 74 8ND H35 H35 H 0 1 N N N 32.287 44.351 56.118 20.136 -5.811 -0.386 H35 8ND 75 8ND H36 H36 H 0 1 N N N 33.920 44.933 55.648 18.772 -6.720 0.308 H36 8ND 76 8ND H37 H37 H 0 1 N N N 43.537 57.104 46.769 -3.990 2.316 -0.722 H37 8ND 77 8ND H38 H38 H 0 1 N N N 42.357 56.345 47.890 -3.396 0.843 0.082 H38 8ND 78 8ND H39 H39 H 0 1 N N N 41.567 55.142 45.619 -5.059 1.163 1.894 H39 8ND 79 8ND H40 H40 H 0 1 N N N 42.280 56.623 44.894 -5.652 2.635 1.090 H40 8ND 80 8ND H41 H41 H 0 1 N N N 40.852 58.048 46.220 -6.264 1.298 -0.907 H41 8ND 81 8ND H42 H42 H 0 1 N N N 40.268 56.652 47.189 -5.670 -0.174 -0.103 H42 8ND 82 8ND H43 H43 H 0 1 N N N 39.834 56.988 44.185 -7.333 0.145 1.709 H43 8ND 83 8ND H44 H44 H 0 1 N N N 38.638 57.433 45.449 -7.927 1.618 0.905 H44 8ND 84 8ND H45 H45 H 0 1 N N N 38.891 55.006 46.286 -8.538 0.281 -1.092 H45 8ND 85 8ND H46 H46 H 0 1 N N N 39.708 54.683 44.719 -7.945 -1.192 -0.287 H46 8ND 86 8ND H47 H47 H 0 1 N N N 37.587 55.820 43.670 -9.607 -0.873 1.524 H47 8ND 87 8ND H48 H48 H 0 1 N N N 36.831 55.475 45.262 -10.201 0.600 0.720 H48 8ND 88 8ND H49 H49 H 0 1 N N N 37.827 53.068 44.928 -10.813 -0.737 -1.276 H49 8ND 89 8ND H50 H50 H 0 1 N N N 37.942 53.543 43.200 -10.219 -2.210 -0.472 H50 8ND 90 8ND H51 H51 H 0 1 N N N 35.498 54.180 43.306 -11.882 -1.891 1.339 H51 8ND 91 8ND H52 H52 H 0 1 N N N 35.447 53.450 44.947 -12.475 -0.418 0.535 H52 8ND 92 8ND H53 H53 H 0 1 N N N 35.970 51.256 44.069 -13.087 -1.755 -1.461 H53 8ND 93 8ND H54 H54 H 0 1 N N N 36.328 51.929 42.443 -12.493 -3.228 -0.657 H54 8ND 94 8ND H55 H55 H 0 1 N N N 34.062 52.511 42.054 -14.156 -2.908 1.155 H55 8ND 95 8ND H56 H56 H 0 1 N N N 33.637 52.361 43.793 -14.750 -1.436 0.351 H56 8ND 96 8ND H57 H57 H 0 1 N N N 34.208 49.837 43.477 -15.361 -2.773 -1.646 H57 8ND 97 8ND H58 H58 H 0 1 N N N 34.050 50.187 41.722 -14.768 -4.245 -0.842 H58 8ND 98 8ND H59 H59 H 0 1 N N N 31.821 51.443 42.882 -16.430 -3.926 0.970 H59 8ND 99 8ND H60 H60 H 0 1 N N N 31.832 49.894 41.973 -17.024 -2.454 0.166 H60 8ND 100 8ND H61 H61 H 0 1 N N N 32.254 48.686 44.118 -17.636 -3.790 -1.831 H61 8ND 101 8ND H62 H62 H 0 1 N N N 32.117 50.249 44.992 -17.042 -5.263 -1.027 H62 8ND 102 8ND H63 H63 H 0 1 N N N 29.794 50.500 44.090 -18.704 -4.944 0.785 H63 8ND 103 8ND H64 H64 H 0 1 N N N 29.943 48.876 43.339 -19.298 -3.471 -0.019 H64 8ND 104 8ND H65 H65 H 0 1 N N N 28.770 48.757 45.510 -19.910 -4.808 -2.016 H65 8ND 105 8ND H66 H66 H 0 1 N N N 30.337 47.881 45.568 -19.316 -6.281 -1.212 H66 8ND 106 8ND H67 H67 H 0 1 N N N 30.188 49.505 46.319 -20.732 -5.420 -0.561 H67 8ND 107 8ND C4 C36 C 0 1 N N N ? ? ? 1.527 5.778 -2.164 C4 8ND 108 8ND C5 C37 C 0 1 N N N ? ? ? 2.936 5.952 -2.733 C5 8ND 109 8ND N1 N1 N 0 1 N N N ? ? ? 3.462 4.645 -3.148 N1 8ND 110 8ND H68 H68 H 0 1 N N N ? ? ? 0.901 5.267 -2.896 H68 8ND 111 8ND H69 H69 H 0 1 N N N ? ? ? 1.101 6.757 -1.942 H69 8ND 112 8ND H70 H70 H 0 1 N N N ? ? ? 2.901 6.620 -3.593 H70 8ND 113 8ND H71 H71 H 0 1 N N N ? ? ? 3.586 6.379 -1.968 H71 8ND 114 8ND H72 H72 H 0 1 N N N ? ? ? 4.418 4.722 -3.460 H72 8ND 115 8ND H73 H73 H 0 1 N N N ? ? ? 3.378 3.969 -2.404 H73 8ND 116 # 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 8ND C41 C42 SING N N 1 8ND C41 C40 SING N N 2 8ND C42 C43 SING N N 3 8ND C40 C39 SING N N 4 8ND C39 C38 SING N N 5 8ND C38 C37 SING N N 6 8ND C43 C44 SING N N 7 8ND C37 C36 SING N N 8 8ND C44 C45 SING N N 9 8ND C36 C35 SING N N 10 8ND C34 C35 SING N N 11 8ND C34 C33 SING N N 12 8ND C32 C33 SING N N 13 8ND C32 C31 SING N N 14 8ND O5 C30 DOUB N N 15 8ND C30 C31 SING N N 16 8ND C30 O3 SING N N 17 8ND O3 C3 SING N N 18 8ND C15 C14 SING N N 19 8ND C15 C16 SING N N 20 8ND C13 C14 SING N N 21 8ND C13 C12 SING N N 22 8ND C11 C12 SING N N 23 8ND C11 C10 SING N N 24 8ND C17 C16 SING N N 25 8ND C17 C18 SING N N 26 8ND C3 C2 SING N N 27 8ND O2 C10 SING N N 28 8ND O2 C2 SING N N 29 8ND C10 O4 DOUB N N 30 8ND C18 C19 SING N N 31 8ND C2 C1 SING N N 32 8ND C19 C20 SING N N 33 8ND C1 O3P SING N N 34 8ND C20 C21 SING N N 35 8ND C21 C22 SING N N 36 8ND C22 C23 SING N N 37 8ND C23 C24 SING N N 38 8ND C24 C25 SING N N 39 8ND C2 H1 SING N N 40 8ND C1 H2 SING N N 41 8ND C1 H3 SING N N 42 8ND C3 H4 SING N N 43 8ND C3 H5 SING N N 44 8ND C11 H6 SING N N 45 8ND C11 H7 SING N N 46 8ND C12 H8 SING N N 47 8ND C12 H9 SING N N 48 8ND C13 H10 SING N N 49 8ND C13 H11 SING N N 50 8ND C14 H12 SING N N 51 8ND C14 H13 SING N N 52 8ND C15 H14 SING N N 53 8ND C15 H15 SING N N 54 8ND C16 H16 SING N N 55 8ND C16 H17 SING N N 56 8ND C17 H18 SING N N 57 8ND C17 H19 SING N N 58 8ND C18 H20 SING N N 59 8ND C18 H21 SING N N 60 8ND C19 H22 SING N N 61 8ND C19 H23 SING N N 62 8ND C20 H24 SING N N 63 8ND C20 H25 SING N N 64 8ND C21 H26 SING N N 65 8ND C21 H27 SING N N 66 8ND C22 H28 SING N N 67 8ND C22 H29 SING N N 68 8ND C23 H30 SING N N 69 8ND C23 H31 SING N N 70 8ND C24 H32 SING N N 71 8ND C24 H33 SING N N 72 8ND C25 H34 SING N N 73 8ND C25 H35 SING N N 74 8ND C25 H36 SING N N 75 8ND C31 H37 SING N N 76 8ND C31 H38 SING N N 77 8ND C32 H39 SING N N 78 8ND C32 H40 SING N N 79 8ND C33 H41 SING N N 80 8ND C33 H42 SING N N 81 8ND C34 H43 SING N N 82 8ND C34 H44 SING N N 83 8ND C35 H45 SING N N 84 8ND C35 H46 SING N N 85 8ND C36 H47 SING N N 86 8ND C36 H48 SING N N 87 8ND C37 H49 SING N N 88 8ND C37 H50 SING N N 89 8ND C38 H51 SING N N 90 8ND C38 H52 SING N N 91 8ND C39 H53 SING N N 92 8ND C39 H54 SING N N 93 8ND C40 H55 SING N N 94 8ND C40 H56 SING N N 95 8ND C41 H57 SING N N 96 8ND C41 H58 SING N N 97 8ND C42 H59 SING N N 98 8ND C42 H60 SING N N 99 8ND C43 H61 SING N N 100 8ND C43 H62 SING N N 101 8ND C44 H63 SING N N 102 8ND C44 H64 SING N N 103 8ND C45 H65 SING N N 104 8ND C45 H66 SING N N 105 8ND C45 H67 SING N N 106 8ND O3P C4 SING N N 107 8ND C4 C5 SING N N 108 8ND C5 N1 SING N N 109 8ND C4 H68 SING N N 110 8ND C4 H69 SING N N 111 8ND C5 H70 SING N N 112 8ND C5 H71 SING N N 113 8ND N1 H72 SING N N 114 8ND N1 H73 SING N N 115 # 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 8ND SMILES ACDLabs 12.01 "C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC" 8ND InChI InChI 1.03 "InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1" 8ND InChIKey InChI 1.03 UWTLPHGXKLBELN-DHUJRADRSA-N 8ND SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC" 8ND SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](COCCN)OC(=O)CCCCCCCCCCCCCCC" 8ND SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC" 8ND SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCC(=O)OCC(COCCN)OC(=O)CCCCCCCCCCCCCCC" # 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 8ND "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate" 8ND "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S})-3-(2-azanylethoxy)-2-hexadecanoyloxy-propyl] hexadecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8ND "Create component" 2017-02-21 RCSB 8ND "Initial release" 2017-04-12 RCSB #