data_LJQ
# 
_chem_comp.id                                    LJQ 
_chem_comp.name                                  "[(2~{S})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] pentadecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H58 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-08-20 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        498.779 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LJQ 
_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        6SLJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
LJQ C1  C1  C 0 1 N N N N N N 56.487 55.482 35.992 1.321   4.155  1.282  C1  LJQ 1  
LJQ C2  C2  C 0 1 N N S N N N 56.435 56.157 34.591 1.059   3.656  -0.140 C2  LJQ 2  
LJQ C3  C3  C 0 1 N N N N N N 56.969 55.198 33.506 2.393   3.376  -0.836 C3  LJQ 3  
LJQ O31 O1  O 0 1 N N N N N N 57.175 55.911 32.328 3.174   2.452  -0.032 O31 LJQ 4  
LJQ O32 O2  O 0 1 N N N N N N 59.291 55.221 32.259 4.770   2.551  -1.556 O32 LJQ 5  
LJQ C31 C4  C 0 1 N N N N N N 58.426 55.804 31.705 4.380   2.101  -0.505 C31 LJQ 6  
LJQ C32 C5  C 0 1 N N N N N N 58.696 56.490 30.345 5.246   1.146  0.274  C32 LJQ 7  
LJQ C33 C6  C 0 1 N N N N N N 58.331 55.692 29.089 6.557   0.915  -0.480 C33 LJQ 8  
LJQ C34 C7  C 0 1 N N N N N N 58.046 56.664 27.944 7.437   -0.055 0.311  C34 LJQ 9  
LJQ C35 C8  C 0 1 N N N N N N 57.882 55.931 26.597 8.748   -0.286 -0.443 C35 LJQ 10 
LJQ C36 C9  C 0 1 N N N N N N 56.796 56.609 25.743 9.628   -1.255 0.349  C36 LJQ 11 
LJQ C37 C10 C 0 1 N N N N N N 56.999 56.537 24.225 10.939  -1.486 -0.406 C37 LJQ 12 
LJQ C38 C11 C 0 1 N N N N N N 55.962 57.483 23.584 11.819  -2.456 0.386  C38 LJQ 13 
LJQ C39 C12 C 0 1 N N N N N N 55.280 56.914 22.329 13.130  -2.687 -0.369 C39 LJQ 14 
LJQ C3A C13 C 0 1 N N N N N N 55.784 57.584 21.052 14.009  -3.657 0.423  C3A LJQ 15 
LJQ C3B C14 C 0 1 N N N N N N 54.644 57.595 20.044 15.320  -3.888 -0.332 C3B LJQ 16 
LJQ C3C C15 C 0 1 N N N N N N 54.792 56.401 19.109 16.200  -4.857 0.460  C3C LJQ 17 
LJQ O21 O3  O 0 1 N N N N N N 55.089 56.583 34.350 0.275   2.435  -0.088 O21 LJQ 18 
LJQ O22 O4  O 0 1 N N N N N N 54.224 58.437 33.403 -1.558  3.667  -0.166 O22 LJQ 19 
LJQ C21 C16 C 0 1 N N N N N N 54.629 57.348 33.237 -1.061  2.568  -0.108 C21 LJQ 20 
LJQ C22 C17 C 0 1 N N N N N N 54.526 56.851 31.802 -1.940  1.345  -0.056 C22 LJQ 21 
LJQ C23 C18 C 0 1 N N N N N N 54.221 58.007 30.859 -3.409  1.771  -0.091 C23 LJQ 22 
LJQ C24 C19 C 0 1 N N N N N N 53.653 57.437 29.550 -4.302  0.530  -0.039 C24 LJQ 23 
LJQ C25 C20 C 0 1 N N N N N N 53.598 58.514 28.470 -5.771  0.956  -0.074 C25 LJQ 24 
LJQ C26 C21 C 0 1 N N N N N N 52.946 57.999 27.189 -6.663  -0.285 -0.022 C26 LJQ 25 
LJQ C27 C22 C 0 1 N N N N N N 52.633 59.206 26.293 -8.132  0.141  -0.057 C27 LJQ 26 
LJQ C28 C23 C 0 1 N N N N N N 52.451 58.815 24.817 -9.025  -1.100 -0.005 C28 LJQ 27 
LJQ C29 C24 C 0 1 N N N N N N 52.208 60.057 23.939 -10.494 -0.674 -0.040 C29 LJQ 28 
LJQ C2A C25 C 0 1 N N N N N N 51.786 59.637 22.528 -11.387 -1.915 0.012  C2A LJQ 29 
LJQ C2B C26 C 0 1 N N N N N N 52.307 60.545 21.412 -12.856 -1.489 -0.023 C2B LJQ 30 
LJQ C2C C27 C 0 1 N N N N N N 51.104 61.058 20.603 -13.749 -2.730 0.029  C2C LJQ 31 
LJQ C2D C28 C 0 1 N N N N N N 51.225 60.791 19.091 -15.218 -2.304 -0.006 C2D LJQ 32 
LJQ C2E C29 C 0 1 N N N N N N 49.937 61.254 18.384 -16.110 -3.545 0.046  C2E LJQ 33 
LJQ C2F C30 C 0 1 N N N N N N 50.176 62.327 17.312 -17.579 -3.119 0.011  C2F LJQ 34 
LJQ O1  O5  O 0 1 N Y N N N N 58.200 55.394 35.594 2.138   3.210  1.976  O1  LJQ 35 
LJQ H1  H1  H 0 1 N N N N N N 56.223 56.124 36.846 1.832   5.117  1.241  H1  LJQ 36 
LJQ H2  H2  H 0 1 N N N N N N 55.964 54.519 36.082 0.373   4.270  1.807  H2  LJQ 37 
LJQ H3  H3  H 0 1 N N N N N N 57.095 57.036 34.619 0.512   4.416  -0.697 H3  LJQ 38 
LJQ H4  H4  H 0 1 N N N N N N 56.235 54.398 33.329 2.207   2.937  -1.816 H4  LJQ 39 
LJQ H5  H5  H 0 1 N N N N N N 57.920 54.757 33.840 2.944   4.309  -0.954 H5  LJQ 40 
LJQ H6  H6  H 0 1 N N N N N N 59.771 56.719 30.294 5.461   1.569  1.256  H6  LJQ 41 
LJQ H7  H7  H 0 1 N N N N N N 58.120 57.427 30.324 4.724   0.197  0.394  H7  LJQ 42 
LJQ H8  H8  H 0 1 N N N N N N 57.436 55.083 29.287 6.342   0.492  -1.461 H8  LJQ 43 
LJQ H9  H9  H 0 1 N N N N N N 59.169 55.034 28.814 7.079   1.864  -0.600 H9  LJQ 44 
LJQ H10 H10 H 0 1 N N N N N N 58.882 57.374 27.863 7.652   0.368  1.293  H10 LJQ 45 
LJQ H11 H11 H 0 1 N N N N N N 57.119 57.213 28.166 6.915   -1.004 0.431  H11 LJQ 46 
LJQ H12 H12 H 0 1 N N N N N N 57.594 54.886 26.786 8.533   -0.709 -1.424 H12 LJQ 47 
LJQ H13 H13 H 0 1 N N N N N N 58.838 55.955 26.053 9.270   0.664  -0.563 H13 LJQ 48 
LJQ H14 H14 H 0 1 N N N N N N 56.756 57.671 26.028 9.843   -0.832 1.330  H14 LJQ 49 
LJQ H15 H15 H 0 1 N N N N N N 55.834 56.130 25.978 9.106   -2.205 0.468  H15 LJQ 50 
LJQ H16 H16 H 0 1 N N N N N N 56.840 55.508 23.871 10.724  -1.909 -1.387 H16 LJQ 51 
LJQ H17 H17 H 0 1 N N N N N N 58.017 56.861 23.965 11.461  -0.537 -0.526 H17 LJQ 52 
LJQ H18 H18 H 0 1 N N N N N N 56.473 58.417 23.306 12.034  -2.033 1.367  H18 LJQ 53 
LJQ H19 H19 H 0 1 N N N N N N 55.184 57.699 24.331 11.296  -3.405 0.506  H19 LJQ 54 
LJQ H20 H20 H 0 1 N N N N N N 54.195 57.075 22.410 12.914  -3.110 -1.350 H20 LJQ 55 
LJQ H21 H21 H 0 1 N N N N N N 55.487 55.835 22.270 13.652  -1.738 -0.489 H21 LJQ 56 
LJQ H22 H22 H 0 1 N N N N N N 56.636 57.019 20.646 14.224  -3.234 1.404  H22 LJQ 57 
LJQ H23 H23 H 0 1 N N N N N N 56.099 58.615 21.271 13.487  -4.606 0.543  H23 LJQ 58 
LJQ H24 H24 H 0 1 N N N N N N 54.678 58.526 19.460 15.105  -4.310 -1.313 H24 LJQ 59 
LJQ H25 H25 H 0 1 N N N N N N 53.683 57.530 20.575 15.842  -2.938 -0.451 H25 LJQ 60 
LJQ H26 H26 H 0 1 N N N N N N 53.970 56.403 18.378 16.415  -4.434 1.441  H26 LJQ 61 
LJQ H27 H27 H 0 1 N N N N N N 55.754 56.467 18.580 15.678  -5.806 0.580  H27 LJQ 62 
LJQ H28 H28 H 0 1 N N N N N N 54.759 55.470 19.695 17.134  -5.022 -0.078 H28 LJQ 63 
LJQ H29 H29 H 0 1 N N N N N N 53.720 56.106 31.734 -1.726  0.707  -0.914 H29 LJQ 64 
LJQ H30 H30 H 0 1 N N N N N N 55.480 56.387 31.510 -1.743  0.794  0.864  H30 LJQ 65 
LJQ H31 H31 H 0 1 N N N N N N 55.144 58.567 30.649 -3.623  2.409  0.766  H31 LJQ 66 
LJQ H32 H32 H 0 1 N N N N N N 53.482 58.678 31.322 -3.605  2.322  -1.011 H32 LJQ 67 
LJQ H33 H33 H 0 1 N N N N N N 52.637 57.057 29.733 -4.088  -0.108 -0.897 H33 LJQ 68 
LJQ H34 H34 H 0 1 N N N N N N 54.296 56.614 29.206 -4.105  -0.021 0.881  H34 LJQ 69 
LJQ H35 H35 H 0 1 N N N N N N 54.623 58.842 28.241 -5.984  1.594  0.783  H35 LJQ 70 
LJQ H36 H36 H 0 1 N N N N N N 53.016 59.368 28.848 -5.967  1.507  -0.994 H36 LJQ 71 
LJQ H37 H37 H 0 1 N N N N N N 52.016 57.465 27.433 -6.450  -0.923 -0.880 H37 LJQ 72 
LJQ H38 H38 H 0 1 N N N N N N 53.635 57.317 26.668 -6.467  -0.836 0.898  H38 LJQ 73 
LJQ H39 H39 H 0 1 N N N N N N 53.462 59.925 26.367 -8.346  0.779  0.800  H39 LJQ 74 
LJQ H40 H40 H 0 1 N N N N N N 51.706 59.678 26.649 -8.329  0.692  -0.977 H40 LJQ 75 
LJQ H41 H41 H 0 1 N N N N N N 51.588 58.138 24.729 -8.811  -1.738 -0.863 H41 LJQ 76 
LJQ H42 H42 H 0 1 N N N N N N 53.358 58.300 24.467 -8.828  -1.651 0.915  H42 LJQ 77 
LJQ H43 H43 H 0 1 N N N N N N 53.135 60.647 23.880 -10.708 -0.036 0.817  H43 LJQ 78 
LJQ H44 H44 H 0 1 N N N N N N 51.412 60.669 24.389 -10.691 -0.123 -0.960 H44 LJQ 79 
LJQ H45 H45 H 0 1 N N N N N N 50.687 59.636 22.484 -11.173 -2.553 -0.846 H45 LJQ 80 
LJQ H46 H46 H 0 1 N N N N N N 52.161 58.619 22.346 -11.190 -2.466 0.932  H46 LJQ 81 
LJQ H47 H47 H 0 1 N N N N N N 52.982 59.976 20.755 -13.070 -0.851 0.834  H47 LJQ 82 
LJQ H48 H48 H 0 1 N N N N N N 52.851 61.396 21.849 -13.052 -0.938 -0.943 H48 LJQ 83 
LJQ H49 H49 H 0 1 N N N N N N 51.016 62.143 20.759 -13.535 -3.368 -0.829 H49 LJQ 84 
LJQ H50 H50 H 0 1 N N N N N N 50.196 60.559 20.974 -13.552 -3.280 0.949  H50 LJQ 85 
LJQ H51 H51 H 0 1 N N N N N N 51.371 59.714 18.919 -15.432 -1.666 0.851  H51 LJQ 86 
LJQ H52 H52 H 0 1 N N N N N N 52.085 61.347 18.688 -15.414 -1.753 -0.926 H52 LJQ 87 
LJQ H53 H53 H 0 1 N N N N N N 49.253 61.665 19.141 -15.896 -4.183 -0.812 H53 LJQ 88 
LJQ H54 H54 H 0 1 N N N N N N 49.471 60.381 17.904 -15.914 -4.095 0.966  H54 LJQ 89 
LJQ H55 H55 H 0 1 N N N N N N 49.217 62.607 16.853 -17.793 -2.481 0.868  H55 LJQ 90 
LJQ H56 H56 H 0 1 N N N N N N 50.633 63.213 17.776 -17.776 -2.568 -0.909 H56 LJQ 91 
LJQ H57 H57 H 0 1 N N N N N N 50.850 61.929 16.539 -18.215 -4.003 0.048  H57 LJQ 92 
LJQ H58 H58 H 0 1 N N N N N N 58.670 54.979 36.307 2.345   3.463  2.886  H58 LJQ 93 
# 
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 
LJQ C2F C2E SING N N 1  
LJQ C2E C2D SING N N 2  
LJQ C2D C2C SING N N 3  
LJQ C3C C3B SING N N 4  
LJQ C3B C3A SING N N 5  
LJQ C2C C2B SING N N 6  
LJQ C3A C39 SING N N 7  
LJQ C2B C2A SING N N 8  
LJQ C39 C38 SING N N 9  
LJQ C2A C29 SING N N 10 
LJQ C38 C37 SING N N 11 
LJQ C29 C28 SING N N 12 
LJQ C37 C36 SING N N 13 
LJQ C28 C27 SING N N 14 
LJQ C36 C35 SING N N 15 
LJQ C27 C26 SING N N 16 
LJQ C35 C34 SING N N 17 
LJQ C26 C25 SING N N 18 
LJQ C34 C33 SING N N 19 
LJQ C25 C24 SING N N 20 
LJQ C33 C32 SING N N 21 
LJQ C24 C23 SING N N 22 
LJQ C32 C31 SING N N 23 
LJQ C23 C22 SING N N 24 
LJQ C31 O32 DOUB N N 25 
LJQ C31 O31 SING N N 26 
LJQ C22 C21 SING N N 27 
LJQ O31 C3  SING N N 28 
LJQ C21 O22 DOUB N N 29 
LJQ C21 O21 SING N N 30 
LJQ C3  C2  SING N N 31 
LJQ O21 C2  SING N N 32 
LJQ C2  C1  SING N N 33 
LJQ C1  O1  SING N N 34 
LJQ C1  H1  SING N N 35 
LJQ C1  H2  SING N N 36 
LJQ C2  H3  SING N N 37 
LJQ C3  H4  SING N N 38 
LJQ C3  H5  SING N N 39 
LJQ C32 H6  SING N N 40 
LJQ C32 H7  SING N N 41 
LJQ C33 H8  SING N N 42 
LJQ C33 H9  SING N N 43 
LJQ C34 H10 SING N N 44 
LJQ C34 H11 SING N N 45 
LJQ C35 H12 SING N N 46 
LJQ C35 H13 SING N N 47 
LJQ C36 H14 SING N N 48 
LJQ C36 H15 SING N N 49 
LJQ C37 H16 SING N N 50 
LJQ C37 H17 SING N N 51 
LJQ C38 H18 SING N N 52 
LJQ C38 H19 SING N N 53 
LJQ C39 H20 SING N N 54 
LJQ C39 H21 SING N N 55 
LJQ C3A H22 SING N N 56 
LJQ C3A H23 SING N N 57 
LJQ C3B H24 SING N N 58 
LJQ C3B H25 SING N N 59 
LJQ C3C H26 SING N N 60 
LJQ C3C H27 SING N N 61 
LJQ C3C H28 SING N N 62 
LJQ C22 H29 SING N N 63 
LJQ C22 H30 SING N N 64 
LJQ C23 H31 SING N N 65 
LJQ C23 H32 SING N N 66 
LJQ C24 H33 SING N N 67 
LJQ C24 H34 SING N N 68 
LJQ C25 H35 SING N N 69 
LJQ C25 H36 SING N N 70 
LJQ C26 H37 SING N N 71 
LJQ C26 H38 SING N N 72 
LJQ C27 H39 SING N N 73 
LJQ C27 H40 SING N N 74 
LJQ C28 H41 SING N N 75 
LJQ C28 H42 SING N N 76 
LJQ C29 H43 SING N N 77 
LJQ C29 H44 SING N N 78 
LJQ C2A H45 SING N N 79 
LJQ C2A H46 SING N N 80 
LJQ C2B H47 SING N N 81 
LJQ C2B H48 SING N N 82 
LJQ C2C H49 SING N N 83 
LJQ C2C H50 SING N N 84 
LJQ C2D H51 SING N N 85 
LJQ C2D H52 SING N N 86 
LJQ C2E H53 SING N N 87 
LJQ C2E H54 SING N N 88 
LJQ C2F H55 SING N N 89 
LJQ C2F H56 SING N N 90 
LJQ C2F H57 SING N N 91 
LJQ O1  H58 SING N N 92 
# 
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 
LJQ InChI            InChI                1.03  "InChI=1S/C30H58O5/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(33)35-28(26-31)27-34-29(32)24-22-20-18-16-12-10-8-6-4-2/h28,31H,3-27H2,1-2H3/t28-/m0/s1" 
LJQ InChIKey         InChI                1.03  IWQJHHBIHRVMSK-NDEPHWFRSA-N                                                                                                                          
LJQ SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC"                                                                                                   
LJQ SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCC"                                                                                                     
LJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC"                                                                                                   
LJQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           LJQ 
_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~{S})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] pentadecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LJQ "Create component" 2019-08-20 EBI  
LJQ "Initial release"  2025-10-01 RCSB 
# 
