data_46E # _chem_comp.id 46E _chem_comp.name "(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H66 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-10 _chem_comp.pdbx_modified_date 2016-07-15 _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 635.853 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46E _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 4XLU _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 46E P P1 P 0 1 N N N 7.761 32.098 45.014 -0.572 -3.859 1.405 P 46E 1 46E N N1 N 0 1 N N N 6.942 35.495 42.457 -4.360 -2.083 2.769 N 46E 2 46E O11 O1 O 0 1 N N N 7.951 31.336 43.602 -0.084 -3.106 0.069 O11 46E 3 46E O12 O2 O 0 1 N N N 6.320 31.910 45.439 -1.175 -5.162 1.045 O12 46E 4 46E O13 O3 O 0 1 N N N 7.969 33.668 44.645 -1.665 -2.953 2.164 O13 46E 5 46E O14 O4 O 0 1 N N N 8.877 31.636 45.937 0.690 -4.102 2.375 O14 46E 6 46E C11 C1 C 0 1 N N N 6.936 34.656 44.794 -2.367 -3.391 3.329 C11 46E 7 46E C12 C2 C 0 1 N N N 7.217 35.843 43.881 -3.325 -2.292 3.791 C12 46E 8 46E C1 C3 C 0 1 N N N 8.959 30.333 43.479 0.808 -3.698 -0.878 C1 46E 9 46E C2 C4 C 0 1 N N R 9.034 29.814 42.039 1.063 -2.717 -2.023 C2 46E 10 46E C3 C5 C 0 1 N N N 9.094 28.277 42.012 -0.273 -2.285 -2.631 C3 46E 11 46E O31 O5 O 0 1 N N N 10.296 27.791 41.393 -1.129 -1.748 -1.588 O31 46E 12 46E O32 O6 O 0 1 N N N 11.367 27.340 43.395 -2.686 -1.393 -3.115 O32 46E 13 46E C31 C6 C 0 1 N N N 11.311 27.118 42.191 -2.346 -1.321 -1.958 C31 46E 14 46E C32 C7 C 0 1 N N N 12.278 26.150 41.544 -3.290 -0.751 -0.930 C32 46E 15 46E C33 C8 C 0 1 N N N 12.611 26.527 40.098 -4.598 -0.343 -1.610 C33 46E 16 46E C34 C9 C 0 1 N N N 12.010 25.589 39.046 -5.556 0.235 -0.566 C34 46E 17 46E C35 C10 C 0 1 N N N 11.216 26.341 37.972 -6.865 0.643 -1.246 C35 46E 18 46E C36 C11 C 0 1 N N N 11.485 25.832 36.553 -7.823 1.221 -0.202 C36 46E 19 46E C37 C12 C 0 1 N N N 10.602 24.644 36.148 -9.132 1.629 -0.882 C37 46E 20 46E C38 C13 C 0 1 N N N 9.903 24.914 34.813 -10.090 2.207 0.162 C38 46E 21 46E C39 C14 C 0 1 N N N 9.464 23.658 34.053 -11.398 2.615 -0.518 C39 46E 22 46E C3A C15 C 0 1 N N N 9.740 23.829 32.559 -12.356 3.194 0.526 C3A 46E 23 46E C3B C16 C 0 1 N N N 9.015 22.797 31.703 -13.665 3.602 -0.154 C3B 46E 24 46E C3C C17 C 0 1 N N N 8.670 23.325 30.303 -14.623 4.180 0.890 C3C 46E 25 46E C3D C18 C 0 1 N N N 7.222 22.989 29.935 -15.931 4.588 0.210 C3D 46E 26 46E C3E C19 C 0 1 N N N 7.050 22.786 28.437 -16.889 5.166 1.254 C3E 46E 27 46E O21 O7 O 0 1 N N N 7.895 30.289 41.310 1.763 -1.551 -1.514 O21 46E 28 46E O22 O8 O 0 1 N N N 7.478 31.243 39.285 3.675 -2.572 -1.943 O22 46E 29 46E C21 C20 C 0 1 N N N 8.065 30.350 39.860 3.104 -1.593 -1.523 C21 46E 30 46E C22 C21 C 0 1 N N N 8.914 29.370 39.064 3.898 -0.419 -1.011 C22 46E 31 46E C23 C22 C 0 1 N N N 8.647 29.482 37.564 5.393 -0.723 -1.132 C23 46E 32 46E C24 C23 C 0 1 N N N 9.240 30.748 36.953 6.200 0.468 -0.611 C24 46E 33 46E C25 C24 C 0 1 N N N 8.899 30.854 35.468 7.694 0.164 -0.733 C25 46E 34 46E C26 C25 C 0 1 N N N 8.436 32.254 35.058 8.501 1.356 -0.212 C26 46E 35 46E C27 C26 C 0 1 N N N 9.200 32.815 33.862 9.995 1.052 -0.333 C27 46E 36 46E C28 C27 C 0 1 N N N 8.269 33.445 32.828 10.802 2.243 0.187 C28 46E 37 46E C29 C28 C 0 1 N N N 7.657 34.761 33.304 12.297 1.939 0.066 C29 46E 38 46E C2A C29 C 0 1 N N N 7.110 35.574 32.133 13.103 3.131 0.587 C2A 46E 39 46E C2B C30 C 0 1 N N N 5.701 36.091 32.412 14.598 2.827 0.465 C2B 46E 40 46E C2C C31 C 0 1 N N N 4.620 35.008 32.403 15.404 4.018 0.986 C2C 46E 41 46E C2D C32 C 0 1 N N N 3.368 35.492 31.664 16.899 3.714 0.865 C2D 46E 42 46E C2E C33 C 0 1 N N N 2.127 34.637 31.923 17.705 4.906 1.385 C2E 46E 43 46E H1 H1 H 0 1 N N N 7.133 36.287 41.877 -5.006 -1.361 3.051 H1 46E 44 46E H2 H2 H 0 1 N N N 7.527 34.732 42.182 -3.947 -1.869 1.874 H2 46E 45 46E H4 H4 H 0 1 N N N 8.502 31.259 46.724 1.136 -3.289 2.652 H4 46E 46 46E H5 H5 H 0 1 N N N 6.907 34.999 45.839 -2.933 -4.292 3.094 H5 46E 47 46E H6 H6 H 0 1 N N N 5.966 34.212 44.527 -1.652 -3.608 4.123 H6 46E 48 46E H7 H7 H 0 1 N N N 8.273 36.134 43.983 -2.770 -1.366 3.941 H7 46E 49 46E H8 H8 H 0 1 N N N 6.574 36.685 44.177 -3.795 -2.590 4.728 H8 46E 50 46E H9 H9 H 0 1 N N N 8.720 29.497 44.152 1.752 -3.938 -0.387 H9 46E 51 46E H10 H10 H 0 1 N N N 9.932 30.763 43.759 0.363 -4.611 -1.274 H10 46E 52 46E H11 H11 H 0 1 N N N 9.955 30.202 41.579 1.671 -3.200 -2.788 H11 46E 53 46E H12 H12 H 0 1 N N N 8.228 27.899 41.449 -0.098 -1.519 -3.387 H12 46E 54 46E H13 H13 H 0 1 N N N 9.052 27.903 43.046 -0.758 -3.145 -3.092 H13 46E 55 46E H14 H14 H 0 1 N N N 11.829 25.146 41.552 -3.495 -1.504 -0.169 H14 46E 56 46E H15 H15 H 0 1 N N N 13.210 26.139 42.129 -2.835 0.123 -0.464 H15 46E 57 46E H16 H16 H 0 1 N N N 13.705 26.517 39.983 -4.393 0.409 -2.371 H16 46E 58 46E H17 H17 H 0 1 N N N 12.231 27.542 39.911 -5.054 -1.217 -2.076 H17 46E 59 46E H18 H18 H 0 1 N N N 11.337 24.879 39.550 -5.762 -0.518 0.195 H18 46E 60 46E H19 H19 H 0 1 N N N 12.827 25.037 38.558 -5.101 1.109 -0.100 H19 46E 61 46E H20 H20 H 0 1 N N N 11.488 27.406 38.018 -6.660 1.395 -2.007 H20 46E 62 46E H21 H21 H 0 1 N N N 10.143 26.227 38.187 -7.320 -0.231 -1.712 H21 46E 63 46E H22 H22 H 0 1 N N N 12.538 25.520 36.489 -8.028 0.468 0.559 H22 46E 64 46E H23 H23 H 0 1 N N N 11.303 26.656 35.848 -7.368 2.095 0.264 H23 46E 65 46E H24 H24 H 0 1 N N N 9.842 24.478 36.926 -8.926 2.382 -1.643 H24 46E 66 46E H25 H25 H 0 1 N N N 11.229 23.745 36.051 -9.587 0.755 -1.348 H25 46E 67 46E H26 H26 H 0 1 N N N 10.596 25.478 34.171 -10.295 1.455 0.923 H26 46E 68 46E H27 H27 H 0 1 N N N 9.009 25.524 35.012 -9.634 3.081 0.628 H27 46E 69 46E H28 H28 H 0 1 N N N 8.387 23.496 34.208 -11.193 3.368 -1.279 H28 46E 70 46E H29 H29 H 0 1 N N N 10.024 22.790 34.430 -11.853 1.741 -0.984 H29 46E 71 46E H30 H30 H 0 1 N N N 10.822 23.730 32.388 -12.561 2.441 1.287 H30 46E 72 46E H31 H31 H 0 1 N N N 9.411 24.833 32.253 -11.901 4.067 0.992 H31 46E 73 46E H32 H32 H 0 1 N N N 8.082 22.511 32.211 -13.460 4.354 -0.915 H32 46E 74 46E H33 H33 H 0 1 N N N 9.660 21.913 31.596 -14.120 2.728 -0.620 H33 46E 75 46E H34 H34 H 0 1 N N N 9.345 22.863 29.567 -14.828 3.427 1.651 H34 46E 76 46E H35 H35 H 0 1 N N N 8.802 24.417 30.287 -14.167 5.054 1.356 H35 46E 77 46E H36 H36 H 0 1 N N N 6.572 23.815 30.259 -15.726 5.340 -0.551 H36 46E 78 46E H37 H37 H 0 1 N N N 6.928 22.065 30.455 -16.386 3.714 -0.256 H37 46E 79 46E H38 H38 H 0 1 N N N 5.999 22.547 28.217 -17.094 4.413 2.015 H38 46E 80 46E H39 H39 H 0 1 N N N 7.335 23.707 27.907 -16.434 6.040 1.720 H39 46E 81 46E H40 H40 H 0 1 N N N 7.692 21.957 28.103 -17.822 5.457 0.770 H40 46E 82 46E H41 H41 H 0 1 N N N 8.680 28.347 39.393 3.659 0.467 -1.599 H41 46E 83 46E H42 H42 H 0 1 N N N 9.976 29.582 39.254 3.648 -0.240 0.035 H42 46E 84 46E H43 H43 H 0 1 N N N 7.559 29.488 37.400 5.633 -1.609 -0.544 H43 46E 85 46E H44 H44 H 0 1 N N N 9.089 28.609 37.062 5.644 -0.903 -2.177 H44 46E 86 46E H45 H45 H 0 1 N N N 10.334 30.725 37.070 5.960 1.354 -1.200 H45 46E 87 46E H46 H46 H 0 1 N N N 8.834 31.625 37.478 5.949 0.648 0.434 H46 46E 88 46E H47 H47 H 0 1 N N N 8.095 30.139 35.241 7.934 -0.721 -0.144 H47 46E 89 46E H48 H48 H 0 1 N N N 9.795 30.596 34.884 7.945 -0.015 -1.778 H48 46E 90 46E H49 H49 H 0 1 N N N 8.577 32.933 35.912 8.261 2.241 -0.800 H49 46E 91 46E H50 H50 H 0 1 N N N 7.368 32.207 34.799 8.250 1.535 0.834 H50 46E 92 46E H51 H51 H 0 1 N N N 9.760 31.998 33.384 10.235 0.166 0.255 H51 46E 93 46E H52 H52 H 0 1 N N N 9.904 33.581 34.219 10.246 0.872 -1.379 H52 46E 94 46E H53 H53 H 0 1 N N N 7.455 32.737 32.611 10.562 3.129 -0.401 H53 46E 95 46E H54 H54 H 0 1 N N N 8.843 33.637 31.909 10.551 2.423 1.233 H54 46E 96 46E H55 H55 H 0 1 N N N 8.430 35.350 33.819 12.536 1.054 0.655 H55 46E 97 46E H56 H56 H 0 1 N N N 6.836 34.542 34.003 12.547 1.760 -0.979 H56 46E 98 46E H57 H57 H 0 1 N N N 7.084 34.936 31.237 12.863 4.017 -0.002 H57 46E 99 46E H58 H58 H 0 1 N N N 7.775 36.432 31.953 12.852 3.310 1.632 H58 46E 100 46E H59 H59 H 0 1 N N N 5.700 36.571 33.402 14.837 1.941 1.054 H59 46E 101 46E H60 H60 H 0 1 N N N 5.449 36.836 31.643 14.848 2.647 -0.580 H60 46E 102 46E H61 H61 H 0 1 N N N 4.352 34.758 33.440 15.165 4.904 0.398 H61 46E 103 46E H62 H62 H 0 1 N N N 5.012 34.112 31.899 15.153 4.198 2.032 H62 46E 104 46E H63 H63 H 0 1 N N N 3.577 35.481 30.584 17.138 2.829 1.453 H63 46E 105 46E H64 H64 H 0 1 N N N 3.152 36.522 31.985 17.149 3.535 -0.181 H64 46E 106 46E H65 H65 H 0 1 N N N 1.275 35.047 31.361 17.466 5.792 0.797 H65 46E 107 46E H66 H66 H 0 1 N N N 2.319 33.604 31.597 17.455 5.085 2.431 H66 46E 108 46E H67 H67 H 0 1 N N N 1.894 34.645 32.998 18.770 4.689 1.299 H67 46E 109 # 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 46E C3E C3D SING N N 1 46E C3D C3C SING N N 2 46E C3C C3B SING N N 3 46E C2D C2E SING N N 4 46E C2D C2C SING N N 5 46E C3B C3A SING N N 6 46E C2A C2B SING N N 7 46E C2A C29 SING N N 8 46E C2C C2B SING N N 9 46E C3A C39 SING N N 10 46E C28 C29 SING N N 11 46E C28 C27 SING N N 12 46E C27 C26 SING N N 13 46E C39 C38 SING N N 14 46E C38 C37 SING N N 15 46E C26 C25 SING N N 16 46E C25 C24 SING N N 17 46E C37 C36 SING N N 18 46E C36 C35 SING N N 19 46E C24 C23 SING N N 20 46E C23 C22 SING N N 21 46E C35 C34 SING N N 22 46E C34 C33 SING N N 23 46E C22 C21 SING N N 24 46E O22 C21 DOUB N N 25 46E C21 O21 SING N N 26 46E C33 C32 SING N N 27 46E O21 C2 SING N N 28 46E O31 C3 SING N N 29 46E O31 C31 SING N N 30 46E C32 C31 SING N N 31 46E C3 C2 SING N N 32 46E C2 C1 SING N N 33 46E C31 O32 DOUB N N 34 46E N C12 SING N N 35 46E C1 O11 SING N N 36 46E O11 P SING N N 37 46E C12 C11 SING N N 38 46E O13 C11 SING N N 39 46E O13 P SING N N 40 46E P O12 DOUB N N 41 46E P O14 SING N N 42 46E N H1 SING N N 43 46E N H2 SING N N 44 46E O14 H4 SING N N 45 46E C11 H5 SING N N 46 46E C11 H6 SING N N 47 46E C12 H7 SING N N 48 46E C12 H8 SING N N 49 46E C1 H9 SING N N 50 46E C1 H10 SING N N 51 46E C2 H11 SING N N 52 46E C3 H12 SING N N 53 46E C3 H13 SING N N 54 46E C32 H14 SING N N 55 46E C32 H15 SING N N 56 46E C33 H16 SING N N 57 46E C33 H17 SING N N 58 46E C34 H18 SING N N 59 46E C34 H19 SING N N 60 46E C35 H20 SING N N 61 46E C35 H21 SING N N 62 46E C36 H22 SING N N 63 46E C36 H23 SING N N 64 46E C37 H24 SING N N 65 46E C37 H25 SING N N 66 46E C38 H26 SING N N 67 46E C38 H27 SING N N 68 46E C39 H28 SING N N 69 46E C39 H29 SING N N 70 46E C3A H30 SING N N 71 46E C3A H31 SING N N 72 46E C3B H32 SING N N 73 46E C3B H33 SING N N 74 46E C3C H34 SING N N 75 46E C3C H35 SING N N 76 46E C3D H36 SING N N 77 46E C3D H37 SING N N 78 46E C3E H38 SING N N 79 46E C3E H39 SING N N 80 46E C3E H40 SING N N 81 46E C22 H41 SING N N 82 46E C22 H42 SING N N 83 46E C23 H43 SING N N 84 46E C23 H44 SING N N 85 46E C24 H45 SING N N 86 46E C24 H46 SING N N 87 46E C25 H47 SING N N 88 46E C25 H48 SING N N 89 46E C26 H49 SING N N 90 46E C26 H50 SING N N 91 46E C27 H51 SING N N 92 46E C27 H52 SING N N 93 46E C28 H53 SING N N 94 46E C28 H54 SING N N 95 46E C29 H55 SING N N 96 46E C29 H56 SING N N 97 46E C2A H57 SING N N 98 46E C2A H58 SING N N 99 46E C2B H59 SING N N 100 46E C2B H60 SING N N 101 46E C2C H61 SING N N 102 46E C2C H62 SING N N 103 46E C2D H63 SING N N 104 46E C2D H64 SING N N 105 46E C2E H65 SING N N 106 46E C2E H66 SING N N 107 46E C2E H67 SING N N 108 # 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 46E SMILES ACDLabs 12.01 "O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCC" 46E InChI InChI 1.03 "InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1" 46E InChIKey InChI 1.03 NEZDNQCXEZDCBI-WJOKGBTCSA-N 46E SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC" 46E SMILES CACTVS 3.385 "CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC" 46E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC" 46E SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC" # 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 46E "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate" 46E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 46E "Create component" 2015-02-10 RCSB 46E "Initial release" 2016-07-20 RCSB #