data_3LY
# 
_chem_comp.id                                    3LY 
_chem_comp.name                                  "[(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H80 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2021-07-06 
_chem_comp.pdbx_modified_date                    2023-09-15 
_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                        704.036 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3LY 
_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        7RBB 
_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 
3LY C2B C1  C 0 1 N N N -2.572 20.747 -10.271 11.001  -1.214 -0.261 C2B 3LY 1   
3LY C3B C2  C 0 1 N N N 4.413  20.800 -1.113  -9.795  -2.983 -0.098 C3B 3LY 2   
3LY C11 C3  C 0 1 N N N 14.156 24.107 -12.087 -1.320  2.805  5.026  C11 3LY 3   
3LY C12 C4  C 0 1 N N N 11.789 24.207 -12.199 -3.071  1.207  5.391  C12 3LY 4   
3LY C2I C5  C 0 1 N N N -1.477 17.174 -17.437 18.907  -4.489 1.741  C2I 3LY 5   
3LY C2H C6  C 0 1 N N N -2.220 18.496 -17.177 18.038  -3.427 1.066  C2H 3LY 6   
3LY C2G C7  C 0 1 N N N -1.950 19.076 -15.782 16.562  -3.752 1.299  C2G 3LY 7   
3LY C2F C8  C 0 1 N N N -3.198 19.500 -15.016 15.693  -2.689 0.623  C2F 3LY 8   
3LY C2E C9  C 0 1 N N N -3.296 18.889 -13.618 14.216  -3.014 0.857  C2E 3LY 9   
3LY C2D C10 C 0 1 N N N -3.483 19.921 -12.500 13.347  -1.952 0.181  C2D 3LY 10  
3LY C2C C11 C 0 1 N N N -2.413 19.748 -11.417 11.870  -2.277 0.414  C2C 3LY 11  
3LY C2A C12 C 0 1 N N N -1.298 20.995 -9.454  9.524   -1.539 -0.028 C2A 3LY 12  
3LY C29 C13 C 0 1 N N N -0.495 19.731 -9.142  8.655   -0.477 -0.703 C29 3LY 13  
3LY C28 C14 C 0 1 N N N 0.609  19.960 -8.106  7.178   -0.802 -0.470 C28 3LY 14  
3LY C27 C15 C 0 1 N N N 1.546  21.123 -8.456  6.309   0.261  -1.146 C27 3LY 15  
3LY C26 C16 C 0 1 N N N 2.856  21.104 -7.664  4.832   -0.064 -0.913 C26 3LY 16  
3LY C25 C17 C 0 1 N N N 3.780  22.288 -7.955  3.963   0.998  -1.588 C25 3LY 17  
3LY C24 C18 C 0 1 N N N 5.229  21.877 -8.244  2.487   0.673  -1.355 C24 3LY 18  
3LY C22 C19 C 0 1 N N N 6.226  22.912 -7.727  1.631   1.720  -2.020 C22 3LY 19  
3LY O23 O1  O 0 1 N N N 6.080  23.320 -6.631  2.151   2.635  -2.622 O23 3LY 20  
3LY N21 N1  N 0 1 N N N 7.330  23.397 -8.552  0.287   1.638  -1.947 N21 3LY 21  
3LY C18 C20 C 0 1 N N R 8.280  24.406 -8.067  -0.545  2.655  -2.594 C18 3LY 22  
3LY C17 C21 C 0 1 N N N 8.505  25.473 -9.150  -0.713  3.850  -1.653 C17 3LY 23  
3LY OP4 O2  O 0 1 N N N 9.876  25.600 -9.406  -1.437  3.443  -0.491 OP4 3LY 24  
3LY P   P1  P 0 1 N N N 10.557 27.085 -9.669  -1.797  4.448  0.715  P   3LY 25  
3LY OP3 O3  O 0 1 N N N 10.254 27.557 -11.073 -0.557  5.083  1.215  OP3 3LY 26  
3LY OP2 O4  O 0 1 N N N 10.032 28.088 -8.670  -2.805  5.585  0.183  OP2 3LY 27  
3LY OP1 O5  O 0 1 N N N 12.186 26.913 -9.501  -2.498  3.626  1.908  OP1 3LY 28  
3LY C16 C22 C 0 1 N N N 12.848 26.220 -10.523 -2.842  4.216  3.163  C16 3LY 29  
3LY C15 C23 C 0 1 N N N 12.887 24.737 -10.170 -3.488  3.161  4.063  C15 3LY 30  
3LY N14 N2  N 1 1 N N N 12.923 23.893 -11.349 -2.488  2.148  4.425  N14 3LY 31  
3LY C13 C24 C 0 1 N N N 12.846 22.507 -10.919 -2.072  1.417  3.220  C13 3LY 32  
3LY C31 C25 C 0 1 N N S 9.580  23.779 -7.530  -1.918  2.062  -2.915 C31 3LY 33  
3LY O32 O6  O 0 1 N N N 10.723 23.714 -8.336  -2.760  3.079  -3.463 O32 3LY 34  
3LY C33 C26 C 0 1 N N N 9.976  24.533 -6.256  -1.762  0.947  -3.916 C33 3LY 35  
3LY C34 C27 C 0 1 N N N 10.275 23.898 -5.136  -2.270  -0.234 -3.665 C34 3LY 36  
3LY C35 C28 C 0 1 N N N 10.255 22.372 -5.015  -3.154  -0.434 -2.461 C35 3LY 37  
3LY C36 C29 C 0 1 N N N 8.818  21.859 -4.900  -4.471  -1.081 -2.896 C36 3LY 38  
3LY C37 C30 C 0 1 N N N 8.493  21.171 -3.584  -5.368  -1.284 -1.673 C37 3LY 39  
3LY C38 C31 C 0 1 N N N 7.149  20.463 -3.706  -6.684  -1.931 -2.108 C38 3LY 40  
3LY C39 C32 C 0 1 N N N 6.534  20.189 -2.342  -7.581  -2.133 -0.886 C39 3LY 41  
3LY C3A C33 C 0 1 N N N 5.624  21.323 -1.882  -8.898  -2.781 -1.321 C3A 3LY 42  
3LY C3C C34 C 0 1 N N N 3.250  21.792 -1.118  -11.111 -3.631 -0.533 C3C 3LY 43  
3LY C3D C35 C 0 1 N N N 2.027  21.283 -1.877  -12.009 -3.833 0.689  C3D 3LY 44  
3LY C3E C36 C 0 1 N N N 0.821  22.206 -1.720  -13.325 -4.480 0.255  C3E 3LY 45  
3LY C3F C37 C 0 1 N N N 0.108  22.461 -3.045  -14.222 -4.683 1.477  C3F 3LY 46  
3LY C3G C38 C 0 1 N N N -1.412 22.407 -2.909  -15.538 -5.330 1.042  C3G 3LY 47  
3LY C3H C39 C 0 1 N N N -2.027 23.801 -2.946  -16.436 -5.533 2.265  C3H 3LY 48  
3LY H1  H1  H 0 1 N N N -2.898 21.707 -10.697 11.229  -0.236 0.162  H1  3LY 49  
3LY H2  H2  H 0 1 N N N -3.347 20.366 -9.590  11.206  -1.204 -1.332 H2  3LY 50  
3LY H3  H3  H 0 1 N N N 4.078  19.860 -1.577  -9.291  -3.631 0.619  H3  3LY 51  
3LY H4  H4  H 0 1 N N N 4.711  20.609 -0.071  -10.000 -2.018 0.366  H4  3LY 52  
3LY H5  H5  H 0 1 N N N 15.015 23.869 -11.443 -0.578  2.053  5.295  H5  3LY 53  
3LY H6  H6  H 0 1 N N N 14.171 23.455 -12.973 -0.887  3.503  4.310  H6  3LY 54  
3LY H7  H7  H 0 1 N N N 14.216 25.159 -12.404 -1.628  3.347  5.920  H7  3LY 55  
3LY H8  H8  H 0 1 N N N 10.855 24.045 -11.640 -3.380  1.749  6.285  H8  3LY 56  
3LY H9  H9  H 0 1 N N N 11.849 25.259 -12.516 -3.938  0.719  4.945  H9  3LY 57  
3LY H10 H10 H 0 1 N N N 11.804 23.555 -13.085 -2.329  0.455  5.660  H10 3LY 58  
3LY H11 H11 H 0 1 N N N -1.712 16.813 -18.449 19.959  -4.258 1.575  H11 3LY 59  
3LY H12 H12 H 0 1 N N N -0.393 17.339 -17.350 18.702  -4.499 2.812  H12 3LY 60  
3LY H13 H13 H 0 1 N N N -1.794 16.424 -16.698 18.680  -5.468 1.318  H13 3LY 61  
3LY H14 H14 H 0 1 N N N -1.899 19.231 -17.930 18.266  -2.448 1.489  H14 3LY 62  
3LY H15 H15 H 0 1 N N N -3.300 18.316 -17.278 18.243  -3.416 -0.005 H15 3LY 63  
3LY H16 H16 H 0 1 N N N -1.427 18.312 -15.189 16.334  -4.730 0.876  H16 3LY 64  
3LY H17 H17 H 0 1 N N N -1.302 19.958 -15.897 16.357  -3.762 2.370  H17 3LY 65  
3LY H18 H18 H 0 1 N N N -3.190 20.595 -14.917 15.920  -1.711 1.046  H18 3LY 66  
3LY H19 H19 H 0 1 N N N -4.082 19.191 -15.593 15.898  -2.679 -0.447 H19 3LY 67  
3LY H20 H20 H 0 1 N N N -4.154 18.200 -13.600 13.988  -3.993 0.434  H20 3LY 68  
3LY H21 H21 H 0 1 N N N -2.371 18.328 -13.420 14.011  -3.025 1.927  H21 3LY 69  
3LY H22 H22 H 0 1 N N N -3.405 20.932 -12.926 13.575  -0.973 0.604  H22 3LY 70  
3LY H23 H23 H 0 1 N N N -4.478 19.788 -12.049 13.552  -1.941 -0.889 H23 3LY 71  
3LY H24 H24 H 0 1 N N N -2.486 18.729 -11.009 11.665  -2.287 1.485  H24 3LY 72  
3LY H25 H25 H 0 1 N N N -1.423 19.890 -11.874 11.642  -3.255 -0.009 H25 3LY 73  
3LY H26 H26 H 0 1 N N N -0.653 21.682 -10.022 9.296   -2.518 -0.451 H26 3LY 74  
3LY H27 H27 H 0 1 N N N -1.585 21.465 -8.502  9.319   -1.550 1.043  H27 3LY 75  
3LY H28 H28 H 0 1 N N N -1.184 18.965 -8.756  8.883   0.502  -0.280 H28 3LY 76  
3LY H29 H29 H 0 1 N N N -0.032 19.372 -10.073 8.860   -0.467 -1.774 H29 3LY 77  
3LY H30 H30 H 0 1 N N N 0.137  20.173 -7.136  6.951   -1.780 -0.893 H30 3LY 78  
3LY H31 H31 H 0 1 N N N 1.209  19.041 -8.028  6.973   -0.812 0.600  H31 3LY 79  
3LY H32 H32 H 0 1 N N N 1.785  21.068 -9.528  6.537   1.239  -0.723 H32 3LY 80  
3LY H33 H33 H 0 1 N N N 1.024  22.068 -8.245  6.514   0.271  -2.216 H33 3LY 81  
3LY H34 H34 H 0 1 N N N 2.611  21.112 -6.592  4.605   -1.043 -1.336 H34 3LY 82  
3LY H35 H35 H 0 1 N N N 3.395  20.177 -7.910  4.627   -0.075 0.158  H35 3LY 83  
3LY H36 H36 H 0 1 N N N 3.775  22.956 -7.081  4.191   1.977  -1.165 H36 3LY 84  
3LY H37 H37 H 0 1 N N N 3.390  22.827 -8.831  4.168   1.008  -2.659 H37 3LY 85  
3LY H38 H38 H 0 1 N N N 5.430  20.913 -7.754  2.259   -0.306 -1.778 H38 3LY 86  
3LY H39 H39 H 0 1 N N N 5.359  21.770 -9.331  2.282   0.663  -0.285 H39 3LY 87  
3LY H40 H40 H 0 1 N N N 7.442  23.030 -9.476  -0.128  0.905  -1.466 H40 3LY 88  
3LY H41 H41 H 0 1 N N N 7.807  24.919 -7.217  -0.066  2.984  -3.516 H41 3LY 89  
3LY H42 H42 H 0 1 N N N 8.107  26.437 -8.802  0.269   4.221  -1.358 H42 3LY 90  
3LY H43 H43 H 0 1 N N N 7.986  25.173 -10.073 -1.261  4.641  -2.165 H43 3LY 91  
3LY H44 H44 H 0 1 N N N 9.619  28.809 -9.131  -3.641  5.241  -0.161 H44 3LY 92  
3LY H45 H45 H 0 1 N N N 13.874 26.603 -10.624 -1.942  4.601  3.642  H45 3LY 93  
3LY H46 H46 H 0 1 N N N 12.310 26.360 -11.472 -3.545  5.033  2.999  H46 3LY 94  
3LY H47 H47 H 0 1 N N N 11.990 24.489 -9.584  -3.867  3.637  4.967  H47 3LY 95  
3LY H48 H48 H 0 1 N N N 13.785 24.540 -9.566  -4.312  2.685  3.531  H48 3LY 96  
3LY H49 H49 H 0 1 N N N 13.707 22.274 -10.275 -1.463  0.560  3.507  H49 3LY 97  
3LY H50 H50 H 0 1 N N N 11.914 22.349 -10.356 -2.955  1.072  2.682  H50 3LY 98  
3LY H51 H51 H 0 1 N N N 12.858 21.849 -11.800 -1.490  2.078  2.578  H51 3LY 99  
3LY H52 H52 H 0 1 N N N 9.324  22.755 -7.219  -2.368  1.671  -2.002 H52 3LY 100 
3LY H53 H53 H 0 1 N N N 11.429 23.301 -7.853  -2.461  3.419  -4.317 H53 3LY 101 
3LY H54 H54 H 0 1 N N N 10.012 25.612 -6.274  -1.230  1.120  -4.840 H54 3LY 102 
3LY H55 H55 H 0 1 N N N 10.545 24.481 -4.268  -2.056  -1.065 -4.321 H55 3LY 103 
3LY H56 H56 H 0 1 N N N 10.725 21.933 -5.907  -2.650  -1.082 -1.744 H56 3LY 104 
3LY H57 H57 H 0 1 N N N 10.818 22.073 -4.119  -3.360  0.531  -1.997 H57 3LY 105 
3LY H58 H58 H 0 1 N N N 8.138  22.716 -5.016  -4.975  -0.433 -3.613 H58 3LY 106 
3LY H59 H59 H 0 1 N N N 8.644  21.140 -5.714  -4.265  -2.046 -3.360 H59 3LY 107 
3LY H60 H60 H 0 1 N N N 9.276  20.435 -3.351  -4.864  -1.931 -0.956 H60 3LY 108 
3LY H61 H61 H 0 1 N N N 8.442  21.920 -2.780  -5.573  -0.319 -1.210 H61 3LY 109 
3LY H62 H62 H 0 1 N N N 6.463  21.098 -4.286  -7.188  -1.283 -2.826 H62 3LY 110 
3LY H63 H63 H 0 1 N N N 7.296  19.507 -4.230  -6.479  -2.896 -2.572 H63 3LY 111 
3LY H64 H64 H 0 1 N N N 5.944  19.262 -2.399  -7.077  -2.781 -0.169 H64 3LY 112 
3LY H65 H65 H 0 1 N N N 7.343  20.064 -1.607  -7.787  -1.169 -0.422 H65 3LY 113 
3LY H66 H66 H 0 1 N N N 6.197  21.997 -1.228  -8.692  -3.746 -1.784 H66 3LY 114 
3LY H67 H67 H 0 1 N N N 5.273  21.878 -2.764  -9.402  -2.133 -2.038 H67 3LY 115 
3LY H68 H68 H 0 1 N N N 3.590  22.726 -1.589  -11.615 -2.983 -1.250 H68 3LY 116 
3LY H69 H69 H 0 1 N N N 2.957  21.992 -0.077  -10.906 -4.595 -0.997 H69 3LY 117 
3LY H70 H70 H 0 1 N N N 1.762  20.287 -1.493  -11.505 -4.481 1.407  H70 3LY 118 
3LY H71 H71 H 0 1 N N N 2.279  21.209 -2.945  -12.214 -2.868 1.153  H71 3LY 119 
3LY H72 H72 H 0 1 N N N 1.163  23.168 -1.312  -13.829 -3.832 -0.463 H72 3LY 120 
3LY H73 H73 H 0 1 N N N 0.110  21.743 -1.020  -13.119 -5.445 -0.209 H73 3LY 121 
3LY H74 H74 H 0 1 N N N 0.425  21.696 -3.769  -13.718 -5.331 2.194  H74 3LY 122 
3LY H75 H75 H 0 1 N N N 0.394  23.457 -3.414  -14.428 -3.718 1.941  H75 3LY 123 
3LY H76 H76 H 0 1 N N N -1.824 21.813 -3.738  -16.042 -4.682 0.325  H76 3LY 124 
3LY H77 H77 H 0 1 N N N -1.668 21.929 -1.952  -15.333 -6.295 0.578  H77 3LY 125 
3LY H78 H78 H 0 1 N N N -3.120 23.723 -2.846  -15.932 -6.181 2.982  H78 3LY 126 
3LY H79 H79 H 0 1 N N N -1.625 24.401 -2.117  -16.641 -4.568 2.728  H79 3LY 127 
3LY H80 H80 H 0 1 N N N -1.780 24.285 -3.902  -17.374 -5.994 1.955  H80 3LY 128 
# 
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 
3LY C2I C2H SING N N 1   
3LY C2H C2G SING N N 2   
3LY C2G C2F SING N N 3   
3LY C2F C2E SING N N 4   
3LY C2E C2D SING N N 5   
3LY C2D C2C SING N N 6   
3LY C12 N14 SING N N 7   
3LY C11 N14 SING N N 8   
3LY C2C C2B SING N N 9   
3LY N14 C13 SING N N 10  
3LY N14 C15 SING N N 11  
3LY OP3 P   DOUB N N 12  
3LY C16 C15 SING N N 13  
3LY C16 OP1 SING N N 14  
3LY C2B C2A SING N N 15  
3LY P   OP1 SING N N 16  
3LY P   OP4 SING N N 17  
3LY P   OP2 SING N N 18  
3LY C2A C29 SING N N 19  
3LY OP4 C17 SING N N 20  
3LY C17 C18 SING N N 21  
3LY C29 C28 SING N N 22  
3LY N21 C18 SING N N 23  
3LY N21 C22 SING N N 24  
3LY C27 C28 SING N N 25  
3LY C27 C26 SING N N 26  
3LY O32 C31 SING N N 27  
3LY C24 C25 SING N N 28  
3LY C24 C22 SING N N 29  
3LY C18 C31 SING N N 30  
3LY C25 C26 SING N N 31  
3LY C22 O23 DOUB N N 32  
3LY C31 C33 SING N N 33  
3LY C33 C34 DOUB N Z 34  
3LY C34 C35 SING N N 35  
3LY C35 C36 SING N N 36  
3LY C36 C37 SING N N 37  
3LY C38 C37 SING N N 38  
3LY C38 C39 SING N N 39  
3LY C3F C3G SING N N 40  
3LY C3F C3E SING N N 41  
3LY C3H C3G SING N N 42  
3LY C39 C3A SING N N 43  
3LY C3A C3B SING N N 44  
3LY C3D C3E SING N N 45  
3LY C3D C3C SING N N 46  
3LY C3C C3B SING N N 47  
3LY C2B H1  SING N N 48  
3LY C2B H2  SING N N 49  
3LY C3B H3  SING N N 50  
3LY C3B H4  SING N N 51  
3LY C11 H5  SING N N 52  
3LY C11 H6  SING N N 53  
3LY C11 H7  SING N N 54  
3LY C12 H8  SING N N 55  
3LY C12 H9  SING N N 56  
3LY C12 H10 SING N N 57  
3LY C2I H11 SING N N 58  
3LY C2I H12 SING N N 59  
3LY C2I H13 SING N N 60  
3LY C2H H14 SING N N 61  
3LY C2H H15 SING N N 62  
3LY C2G H16 SING N N 63  
3LY C2G H17 SING N N 64  
3LY C2F H18 SING N N 65  
3LY C2F H19 SING N N 66  
3LY C2E H20 SING N N 67  
3LY C2E H21 SING N N 68  
3LY C2D H22 SING N N 69  
3LY C2D H23 SING N N 70  
3LY C2C H24 SING N N 71  
3LY C2C H25 SING N N 72  
3LY C2A H26 SING N N 73  
3LY C2A H27 SING N N 74  
3LY C29 H28 SING N N 75  
3LY C29 H29 SING N N 76  
3LY C28 H30 SING N N 77  
3LY C28 H31 SING N N 78  
3LY C27 H32 SING N N 79  
3LY C27 H33 SING N N 80  
3LY C26 H34 SING N N 81  
3LY C26 H35 SING N N 82  
3LY C25 H36 SING N N 83  
3LY C25 H37 SING N N 84  
3LY C24 H38 SING N N 85  
3LY C24 H39 SING N N 86  
3LY N21 H40 SING N N 87  
3LY C18 H41 SING N N 88  
3LY C17 H42 SING N N 89  
3LY C17 H43 SING N N 90  
3LY OP2 H44 SING N N 91  
3LY C16 H45 SING N N 92  
3LY C16 H46 SING N N 93  
3LY C15 H47 SING N N 94  
3LY C15 H48 SING N N 95  
3LY C13 H49 SING N N 96  
3LY C13 H50 SING N N 97  
3LY C13 H51 SING N N 98  
3LY C31 H52 SING N N 99  
3LY O32 H53 SING N N 100 
3LY C33 H54 SING N N 101 
3LY C34 H55 SING N N 102 
3LY C35 H56 SING N N 103 
3LY C35 H57 SING N N 104 
3LY C36 H58 SING N N 105 
3LY C36 H59 SING N N 106 
3LY C37 H60 SING N N 107 
3LY C37 H61 SING N N 108 
3LY C38 H62 SING N N 109 
3LY C38 H63 SING N N 110 
3LY C39 H64 SING N N 111 
3LY C39 H65 SING N N 112 
3LY C3A H66 SING N N 113 
3LY C3A H67 SING N N 114 
3LY C3C H68 SING N N 115 
3LY C3C H69 SING N N 116 
3LY C3D H70 SING N N 117 
3LY C3D H71 SING N N 118 
3LY C3E H72 SING N N 119 
3LY C3E H73 SING N N 120 
3LY C3F H74 SING N N 121 
3LY C3F H75 SING N N 122 
3LY C3G H76 SING N N 123 
3LY C3G H77 SING N N 124 
3LY C3H H78 SING N N 125 
3LY C3H H79 SING N N 126 
3LY C3H H80 SING N N 127 
# 
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 
3LY SMILES           ACDLabs              12.01 "C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)/C=C\CCCCCCCCCCCCC"                                                                                                                                                                          
3LY InChI            InChI                1.03  "InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30-/t37-,38+/m1/s1" 
3LY InChIKey         InChI                1.03  RWKUXQNLWDTSLO-OPXWDTKOSA-O                                                                                                                                                                                                                       
3LY SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)N[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C/CCCCCCCCCCCCC"                                                                                                                                                               
3LY SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC"                                                                                                                                                                    
3LY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](/C=C\CCCCCCCCCCCCC)O"                                                                                                                                                                  
3LY SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O"                                                                                                                                                                            
# 
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 
3LY "SYSTEMATIC NAME" ACDLabs              12.01 "(4S,7R)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphatetracosan-1-aminium" 
3LY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium"                   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3LY "Create component" 2021-07-06 RCSB 
3LY "Initial release"  2023-09-20 RCSB 
# 
