data_A1EM3
# 
_chem_comp.id                                    A1EM3 
_chem_comp.name                                  "[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] dodecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H54 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                     2025-03-17 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        551.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EM3 
_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        9M88 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EM3 P19 P1  P 0 1 N N N N N N 113.897 120.633 140.907 -0.409  3.456  0.794  P19 A1EM3 1  
A1EM3 C01 C1  C 0 1 N N R N N N 115.117 120.498 137.032 -2.033  1.498  -2.249 C01 A1EM3 2  
A1EM3 C02 C2  C 0 1 N N N N N N 114.597 121.850 136.548 -0.684  1.032  -2.799 C02 A1EM3 3  
A1EM3 O03 O1  O 0 1 N N N N N N 115.329 122.092 135.345 0.230   0.789  -1.697 O03 A1EM3 4  
A1EM3 C04 C3  C 0 1 N N N N N N 114.639 122.640 134.243 1.466   0.371  -2.012 C04 A1EM3 5  
A1EM3 O05 O2  O 0 1 N N N N N N 113.790 123.404 134.427 1.774   0.214  -3.169 O05 A1EM3 6  
A1EM3 C06 C4  C 0 1 N N N N N N 114.948 122.303 132.760 2.470   0.099  -0.921 C06 A1EM3 7  
A1EM3 C07 C5  C 0 1 N N N N N N 115.308 120.805 132.490 3.789   -0.361 -1.545 C07 A1EM3 8  
A1EM3 C08 C6  C 0 1 N N N N N N 115.119 120.447 130.987 4.807   -0.638 -0.438 C08 A1EM3 9  
A1EM3 C09 C7  C 0 1 N N N N N N 115.837 119.134 130.588 6.126   -1.099 -1.062 C09 A1EM3 10 
A1EM3 C10 C8  C 0 1 N N N N N N 115.511 118.706 129.147 7.145   -1.375 0.046  C10 A1EM3 11 
A1EM3 C11 C9  C 0 1 N N N N N N 114.098 118.112 128.973 8.464   -1.836 -0.578 C11 A1EM3 12 
A1EM3 C12 C10 C 0 1 N N N N N N 113.242 118.805 127.897 9.483   -2.112 0.529  C12 A1EM3 13 
A1EM3 C13 C11 C 0 1 N N N N N N 113.580 118.274 126.486 10.802  -2.572 -0.095 C13 A1EM3 14 
A1EM3 C14 C12 C 0 1 N N N N N N 112.995 119.133 125.344 11.821  -2.849 1.013  C14 A1EM3 15 
A1EM3 C15 C13 C 0 1 N N N N N N 113.750 118.938 124.027 13.140  -3.309 0.389  C15 A1EM3 16 
A1EM3 C16 C14 C 0 1 N N N N N N 114.839 119.991 123.808 14.159  -3.586 1.496  C16 A1EM3 17 
A1EM3 C17 C15 C 0 1 N N N N N N 115.226 120.384 138.574 -1.824  2.719  -1.350 C17 A1EM3 18 
A1EM3 O18 O3  O 0 1 N N N N N N 114.067 120.867 139.243 -0.872  2.402  -0.332 O18 A1EM3 19 
A1EM3 O20 O4  O 0 1 N N N N N N 112.793 119.648 141.184 -1.600  3.974  1.504  O20 A1EM3 20 
A1EM3 O21 O5  O 0 1 N N N N N N 113.448 121.901 141.557 0.374   4.677  0.097  O21 A1EM3 21 
A1EM3 O22 O6  O 0 1 N N N N N N 115.311 120.193 141.644 0.566   2.724  1.846  O22 A1EM3 22 
A1EM3 C23 C16 C 0 1 N N N N N N 115.704 118.844 141.762 1.062   3.365  3.023  C23 A1EM3 23 
A1EM3 C24 C17 C 0 1 N N N N N N 117.209 118.771 141.486 1.955   2.391  3.795  C24 A1EM3 24 
A1EM3 N25 N1  N 0 1 N N N N N N 117.456 118.037 140.256 3.145   2.076  2.992  N25 A1EM3 25 
A1EM3 O26 O7  O 0 1 N N N N N N 116.346 120.445 136.381 -2.638  0.427  -1.477 O26 A1EM3 26 
A1EM3 C27 C18 C 0 1 N N N N N N 117.198 119.311 136.470 -3.979  0.380  -1.446 C27 A1EM3 27 
A1EM3 O28 O8  O 0 1 N N N N N N 116.972 118.421 137.189 -4.627  1.207  -2.044 O28 A1EM3 28 
A1EM3 C29 C19 C 0 1 N N N N N N 118.470 119.262 135.609 -4.677  -0.703 -0.666 C29 A1EM3 29 
A1EM3 C30 C20 C 0 1 N N N N N N 118.540 118.008 134.733 -6.192  -0.529 -0.795 C30 A1EM3 30 
A1EM3 C31 C21 C 0 1 N N N N N N 119.942 117.826 134.145 -6.901  -1.630 -0.003 C31 A1EM3 31 
A1EM3 C32 C22 C 0 1 N N N N N N 119.933 116.793 133.010 -8.416  -1.456 -0.132 C32 A1EM3 32 
A1EM3 C33 C23 C 0 1 N N N N N N 119.555 117.421 131.650 -9.125  -2.556 0.661  C33 A1EM3 33 
A1EM3 C34 C24 C 0 1 N N N N N N 118.527 116.591 130.860 -10.639 -2.382 0.532  C34 A1EM3 34 
A1EM3 C35 C25 C 0 1 N N N N N N 118.989 115.169 130.472 -11.348 -3.482 1.324  C35 A1EM3 35 
A1EM3 C36 C26 C 0 1 N N N N N N 118.000 114.500 129.515 -12.863 -3.308 1.195  C36 A1EM3 36 
A1EM3 C37 C27 C 0 1 N N N N N N 118.694 113.846 128.317 -13.572 -4.409 1.987  C37 A1EM3 37 
A1EM3 H1  H1  H 0 1 N N N N N N 114.446 119.706 136.667 -2.691  1.766  -3.076 H1  A1EM3 38 
A1EM3 H2  H2  H 0 1 N N N N N N 114.797 122.635 137.292 -0.822  0.112  -3.367 H2  A1EM3 39 
A1EM3 H3  H3  H 0 1 N N N N N N 113.517 121.804 136.346 -0.271  1.803  -3.450 H3  A1EM3 40 
A1EM3 H4  H4  H 0 1 N N N N N N 115.798 122.923 132.438 2.638   1.009  -0.346 H4  A1EM3 41 
A1EM3 H5  H5  H 0 1 N N N N N N 114.062 122.556 132.160 2.088   -0.682 -0.262 H5  A1EM3 42 
A1EM3 H6  H6  H 0 1 N N N N N N 114.654 120.163 133.098 3.620   -1.272 -2.120 H6  A1EM3 43 
A1EM3 H7  H7  H 0 1 N N N N N N 116.357 120.631 132.772 4.171   0.419  -2.204 H7  A1EM3 44 
A1EM3 H8  H8  H 0 1 N N N N N N 115.523 121.268 130.377 4.976   0.272  0.137  H8  A1EM3 45 
A1EM3 H9  H9  H 0 1 N N N N N N 114.044 120.335 130.785 4.425   -1.418 0.221  H9  A1EM3 46 
A1EM3 H10 H10 H 0 1 N N N N N N 115.521 118.335 131.275 5.958   -2.009 -1.637 H10 A1EM3 47 
A1EM3 H11 H11 H 0 1 N N N N N N 116.923 119.284 130.675 6.509   -0.318 -1.720 H11 A1EM3 48 
A1EM3 H12 H12 H 0 1 N N N N N N 116.245 117.948 128.837 7.313   -0.465 0.621  H12 A1EM3 49 
A1EM3 H13 H13 H 0 1 N N N N N N 115.598 119.589 128.496 6.763   -2.155 0.704  H13 A1EM3 50 
A1EM3 H14 H14 H 0 1 N N N N N N 113.571 118.192 129.935 8.296   -2.746 -1.153 H14 A1EM3 51 
A1EM3 H15 H15 H 0 1 N N N N N N 114.202 117.052 128.699 8.846   -1.055 -1.237 H15 A1EM3 52 
A1EM3 H16 H16 H 0 1 N N N N N N 113.434 119.888 127.928 9.651   -1.202 1.104  H16 A1EM3 53 
A1EM3 H17 H17 H 0 1 N N N N N N 112.179 118.615 128.107 9.101   -2.892 1.188  H17 A1EM3 54 
A1EM3 H18 H18 H 0 1 N N N N N N 113.179 117.254 126.394 10.634  -3.483 -0.670 H18 A1EM3 55 
A1EM3 H19 H19 H 0 1 N N N N N N 114.674 118.250 126.377 11.184  -1.792 -0.753 H19 A1EM3 56 
A1EM3 H20 H20 H 0 1 N N N N N N 113.054 120.193 125.632 11.989  -1.939 1.587  H20 A1EM3 57 
A1EM3 H21 H21 H 0 1 N N N N N N 111.942 118.852 125.193 11.439  -3.629 1.671  H21 A1EM3 58 
A1EM3 H22 H22 H 0 1 N N N N N N 113.031 118.998 123.197 12.972  -4.220 -0.186 H22 A1EM3 59 
A1EM3 H23 H23 H 0 1 N N N N N N 114.219 117.943 124.034 13.522  -2.529 -0.270 H23 A1EM3 60 
A1EM3 H24 H24 H 0 1 N N N N N N 115.346 119.801 122.850 15.099  -3.914 1.051  H24 A1EM3 61 
A1EM3 H25 H25 H 0 1 N N N N N N 114.383 120.992 123.790 14.327  -2.676 2.071  H25 A1EM3 62 
A1EM3 H26 H26 H 0 1 N N N N N N 115.571 119.937 124.627 13.777  -4.366 2.154  H26 A1EM3 63 
A1EM3 H27 H27 H 0 1 N N N N N N 115.371 119.326 138.839 -1.453  3.551  -1.948 H27 A1EM3 64 
A1EM3 H28 H28 H 0 1 N N N N N N 116.095 120.968 138.910 -2.771  2.997  -0.888 H28 A1EM3 65 
A1EM3 H29 H29 H 0 1 N N N N N N 112.603 121.764 141.968 1.167   4.411  -0.387 H29 A1EM3 66 
A1EM3 H30 H30 H 0 1 N N N N N N 115.159 118.230 141.030 1.642   4.244  2.740  H30 A1EM3 67 
A1EM3 H31 H31 H 0 1 N N N N N N 115.491 118.479 142.778 0.226   3.668  3.652  H31 A1EM3 68 
A1EM3 H32 H32 H 0 1 N N N N N N 117.708 118.259 142.322 2.263   2.848  4.735  H32 A1EM3 69 
A1EM3 H33 H33 H 0 1 N N N N N N 117.611 119.790 141.388 1.402   1.475  4.000  H33 A1EM3 70 
A1EM3 H34 H34 H 0 1 N N N N N N 118.440 117.995 140.084 3.640   2.917  2.734  H34 A1EM3 71 
A1EM3 H35 H35 H 0 1 N N N N N N 117.093 117.109 140.343 3.751   1.435  3.481  H35 A1EM3 72 
A1EM3 H37 H37 H 0 1 N N N N N N 119.346 119.277 136.274 -4.389  -1.678 -1.060 H37 A1EM3 73 
A1EM3 H38 H38 H 0 1 N N N N N N 118.489 120.148 134.958 -4.392  -0.637 0.384  H38 A1EM3 74 
A1EM3 H39 H39 H 0 1 N N N N N N 117.815 118.103 133.911 -6.481  0.445  -0.401 H39 A1EM3 75 
A1EM3 H40 H40 H 0 1 N N N N N N 118.289 117.128 135.344 -6.478  -0.596 -1.845 H40 A1EM3 76 
A1EM3 H41 H41 H 0 1 N N N N N N 120.623 117.483 134.938 -6.613  -2.604 -0.397 H41 A1EM3 77 
A1EM3 H42 H42 H 0 1 N N N N N N 120.295 118.790 133.751 -6.616  -1.563 1.047  H42 A1EM3 78 
A1EM3 H43 H43 H 0 1 N N N N N N 119.202 116.007 133.252 -8.704  -0.481 0.262  H43 A1EM3 79 
A1EM3 H44 H44 H 0 1 N N N N N N 120.936 116.348 132.928 -8.701  -1.522 -1.181 H44 A1EM3 80 
A1EM3 H45 H45 H 0 1 N N N N N N 120.468 117.515 131.043 -8.836  -3.531 0.267  H45 A1EM3 81 
A1EM3 H46 H46 H 0 1 N N N N N N 119.131 118.420 131.832 -8.839  -2.489 1.710  H46 A1EM3 82 
A1EM3 H47 H47 H 0 1 N N N N N N 118.289 117.136 129.935 -10.928 -1.407 0.926  H47 A1EM3 83 
A1EM3 H48 H48 H 0 1 N N N N N N 117.620 116.498 131.475 -10.925 -2.449 -0.518 H48 A1EM3 84 
A1EM3 H49 H49 H 0 1 N N N N N N 119.073 114.559 131.384 -11.060 -4.457 0.930  H49 A1EM3 85 
A1EM3 H50 H50 H 0 1 N N N N N N 119.972 115.234 129.983 -11.063 -3.416 2.374  H50 A1EM3 86 
A1EM3 H51 H51 H 0 1 N N N N N N 117.298 115.262 129.144 -13.151 -2.334 1.589  H51 A1EM3 87 
A1EM3 H52 H52 H 0 1 N N N N N N 117.444 113.727 130.066 -13.148 -3.375 0.146  H52 A1EM3 88 
A1EM3 H53 H53 H 0 1 N N N N N N 117.940 113.382 127.664 -14.651 -4.285 1.896  H53 A1EM3 89 
A1EM3 H54 H54 H 0 1 N N N N N N 119.248 114.610 127.752 -13.283 -5.383 1.594  H54 A1EM3 90 
A1EM3 H55 H55 H 0 1 N N N N N N 119.393 113.076 128.674 -13.286 -4.342 3.037  H55 A1EM3 91 
# 
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 
A1EM3 C16 C15 SING N N 1  
A1EM3 C15 C14 SING N N 2  
A1EM3 C14 C13 SING N N 3  
A1EM3 C13 C12 SING N N 4  
A1EM3 C12 C11 SING N N 5  
A1EM3 C37 C36 SING N N 6  
A1EM3 C11 C10 SING N N 7  
A1EM3 C10 C09 SING N N 8  
A1EM3 C36 C35 SING N N 9  
A1EM3 C35 C34 SING N N 10 
A1EM3 C09 C08 SING N N 11 
A1EM3 C34 C33 SING N N 12 
A1EM3 C08 C07 SING N N 13 
A1EM3 C33 C32 SING N N 14 
A1EM3 C07 C06 SING N N 15 
A1EM3 C06 C04 SING N N 16 
A1EM3 C32 C31 SING N N 17 
A1EM3 C31 C30 SING N N 18 
A1EM3 C04 O05 DOUB N N 19 
A1EM3 C04 O03 SING N N 20 
A1EM3 C30 C29 SING N N 21 
A1EM3 O03 C02 SING N N 22 
A1EM3 C29 C27 SING N N 23 
A1EM3 O26 C27 SING N N 24 
A1EM3 O26 C01 SING N N 25 
A1EM3 C27 O28 DOUB N N 26 
A1EM3 C02 C01 SING N N 27 
A1EM3 C01 C17 SING N N 28 
A1EM3 C17 O18 SING N N 29 
A1EM3 O18 P19 SING N N 30 
A1EM3 N25 C24 SING N N 31 
A1EM3 P19 O20 DOUB N N 32 
A1EM3 P19 O21 SING N N 33 
A1EM3 P19 O22 SING N N 34 
A1EM3 C24 C23 SING N N 35 
A1EM3 O22 C23 SING N N 36 
A1EM3 C01 H1  SING N N 37 
A1EM3 C02 H2  SING N N 38 
A1EM3 C02 H3  SING N N 39 
A1EM3 C06 H4  SING N N 40 
A1EM3 C06 H5  SING N N 41 
A1EM3 C07 H6  SING N N 42 
A1EM3 C07 H7  SING N N 43 
A1EM3 C08 H8  SING N N 44 
A1EM3 C08 H9  SING N N 45 
A1EM3 C09 H10 SING N N 46 
A1EM3 C09 H11 SING N N 47 
A1EM3 C10 H12 SING N N 48 
A1EM3 C10 H13 SING N N 49 
A1EM3 C11 H14 SING N N 50 
A1EM3 C11 H15 SING N N 51 
A1EM3 C12 H16 SING N N 52 
A1EM3 C12 H17 SING N N 53 
A1EM3 C13 H18 SING N N 54 
A1EM3 C13 H19 SING N N 55 
A1EM3 C14 H20 SING N N 56 
A1EM3 C14 H21 SING N N 57 
A1EM3 C15 H22 SING N N 58 
A1EM3 C15 H23 SING N N 59 
A1EM3 C16 H24 SING N N 60 
A1EM3 C16 H25 SING N N 61 
A1EM3 C16 H26 SING N N 62 
A1EM3 C17 H27 SING N N 63 
A1EM3 C17 H28 SING N N 64 
A1EM3 O21 H29 SING N N 65 
A1EM3 C23 H30 SING N N 66 
A1EM3 C23 H31 SING N N 67 
A1EM3 C24 H32 SING N N 68 
A1EM3 C24 H33 SING N N 69 
A1EM3 N25 H34 SING N N 70 
A1EM3 N25 H35 SING N N 71 
A1EM3 C29 H37 SING N N 72 
A1EM3 C29 H38 SING N N 73 
A1EM3 C30 H39 SING N N 74 
A1EM3 C30 H40 SING N N 75 
A1EM3 C31 H41 SING N N 76 
A1EM3 C31 H42 SING N N 77 
A1EM3 C32 H43 SING N N 78 
A1EM3 C32 H44 SING N N 79 
A1EM3 C33 H45 SING N N 80 
A1EM3 C33 H46 SING N N 81 
A1EM3 C34 H47 SING N N 82 
A1EM3 C34 H48 SING N N 83 
A1EM3 C35 H49 SING N N 84 
A1EM3 C35 H50 SING N N 85 
A1EM3 C36 H51 SING N N 86 
A1EM3 C36 H52 SING N N 87 
A1EM3 C37 H53 SING N N 88 
A1EM3 C37 H54 SING N N 89 
A1EM3 C37 H55 SING N N 90 
# 
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 
A1EM3 InChI            InChI                1.06  "InChI=1S/C27H54NO8P/c1-3-5-7-9-11-12-14-15-17-19-26(29)33-23-25(24-35-37(31,32)34-22-21-28)36-27(30)20-18-16-13-10-8-6-4-2/h25H,3-24,28H2,1-2H3,(H,31,32)/t25-/m1/s1" 
A1EM3 InChIKey         InChI                1.06  GFVZVLNRUBXMQX-RUZDIDTESA-N                                                                                                                                            
A1EM3 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC"                                                                                                             
A1EM3 SMILES           CACTVS               3.385 "CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC"                                                                                                              
A1EM3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC"                                                                                                               
A1EM3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EM3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] dodecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EM3 "Create component" 2025-03-17 PDBC 
A1EM3 "Initial release"  2025-09-24 RCSB 
# 
