data_1K1
# 
_chem_comp.id                                    1K1 
_chem_comp.name                                  "[(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H89 N2 O11 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-29 
_chem_comp.pdbx_modified_date                    2022-06-17 
_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                        877.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1K1 
_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        7F47 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
1K1 C1  C1  C 0 1 N N R 114.693 87.764  90.893  2.310   0.927  -3.593 C1  1K1 1   
1K1 C2  C2  C 0 1 N N N 116.152 87.720  91.309  1.125   1.895  -3.637 C2  1K1 2   
1K1 O1  O1  O 0 1 N N N 117.004 88.486  90.436  0.045   1.374  -2.819 O1  1K1 3   
1K1 C3  C3  C 0 1 N N N 118.301 88.418  90.756  -1.076  2.109  -2.750 C3  1K1 4   
1K1 O2  O2  O 0 1 N N N 119.027 87.550  90.366  -1.153  3.152  -3.354 O2  1K1 5   
1K1 C4  C4  C 0 1 N N N 118.762 89.492  91.720  -2.240  1.632  -1.919 C4  1K1 6   
1K1 C5  C5  C 0 1 N N N 119.635 90.566  91.087  -3.382  2.646  -2.012 C5  1K1 7   
1K1 C6  C6  C 0 1 N N N 119.752 91.842  91.939  -4.563  2.162  -1.168 C6  1K1 8   
1K1 C7  C7  C 0 1 N N N 119.629 93.183  91.190  -5.705  3.176  -1.261 C7  1K1 9   
1K1 C8  C8  C 0 1 N N N 118.328 93.965  91.421  -6.887  2.692  -0.418 C8  1K1 10  
1K1 C9  C9  C 0 1 N N N 118.212 94.699  92.748  -8.029  3.706  -0.510 C9  1K1 11  
1K1 C10 C10 C 0 1 N N N 117.293 95.917  92.758  -9.210  3.223  0.333  C10 1K1 12  
1K1 C11 C11 C 0 1 N N N 115.819 95.638  93.015  -10.352 4.237  0.240  C11 1K1 13  
1K1 C12 C12 C 0 1 N N N 114.955 95.689  91.771  -11.533 3.753  1.083  C12 1K1 14  
1K1 C13 C13 C 0 1 N N N 114.931 94.409  90.976  -12.675 4.767  0.991  C13 1K1 15  
1K1 C14 C14 C 0 1 N N N 114.984 94.587  89.481  -13.857 4.283  1.834  C14 1K1 16  
1K1 C15 C15 C 0 1 N N N 114.934 93.288  88.665  -14.999 5.297  1.742  C15 1K1 17  
1K1 C16 C16 C 0 1 N N N 116.149 92.381  88.751  -16.180 4.813  2.585  C16 1K1 18  
1K1 C17 C17 C 0 1 N N N 116.936 92.176  87.482  -17.322 5.827  2.492  C17 1K1 19  
1K1 C18 C18 C 0 1 N N N 116.651 90.895  86.738  -18.503 5.343  3.335  C18 1K1 20  
1K1 C19 C19 C 0 1 N N N 114.442 86.980  89.629  1.845   -0.468 -4.013 C19 1K1 21  
1K1 O3  O3  O 0 1 N N N 113.189 86.227  89.756  0.748   -0.873 -3.190 O3  1K1 22  
1K1 P1  P1  P 0 1 N N N 113.139 84.625  89.607  0.007   -2.292 -3.352 P1  1K1 23  
1K1 O4  O4  O 0 1 N N N 112.537 84.069  88.337  -0.459  -2.448 -4.748 O4  1K1 24  
1K1 O5  O5  O 0 1 N N N 114.493 84.121  90.056  1.034   -3.479 -2.994 O5  1K1 25  
1K1 O6  O6  O 0 1 N N N 111.917 84.299  90.602  -1.256  -2.355 -2.355 O6  1K1 26  
1K1 C20 C20 C 0 1 N N N 112.154 84.115  92.020  -2.180  -3.445 -2.337 C20 1K1 27  
1K1 C21 C21 C 0 1 N N R 111.652 82.786  92.540  -3.252  -3.187 -1.277 C21 1K1 28  
1K1 O7  O7  O 0 1 N N N 111.036 81.973  91.534  -2.650  -3.181 0.019  O7  1K1 29  
1K1 C22 C22 C 0 1 N N N 110.693 83.031  93.667  -4.310  -4.291 -1.342 C22 1K1 30  
1K1 O8  O8  O 0 1 N N N 111.517 83.354  94.808  -5.387  -3.984 -0.419 O8  1K1 31  
1K1 C23 C23 C 0 1 N N N 111.797 82.351  95.626  -6.403  -4.860 -0.354 C23 1K1 32  
1K1 O9  O9  O 0 1 N N N 112.890 81.856  95.789  -6.391  -5.850 -1.046 O9  1K1 33  
1K1 C24 C24 C 0 1 N N S 110.562 81.890  96.366  -7.557  -4.608 0.581  C24 1K1 34  
1K1 N1  N1  N 0 1 N N N 111.009 81.195  97.604  -8.719  -5.395 0.148  N1  1K1 35  
1K1 C25 C25 C 0 1 N N N 109.635 83.059  96.719  -7.162  -5.019 2.001  C25 1K1 36  
1K1 C26 C26 C 0 1 N N N 108.336 82.657  97.394  -8.286  -4.649 2.971  C26 1K1 37  
1K1 C27 C27 C 0 1 N N N 107.127 83.334  96.805  -7.891  -5.060 4.390  C27 1K1 38  
1K1 C28 C28 C 0 1 N N N 106.867 82.929  95.371  -9.015  -4.690 5.360  C28 1K1 39  
1K1 N2  N2  N 0 1 N N N 105.534 83.420  94.977  -8.635  -5.085 6.723  N2  1K1 40  
1K1 O10 O10 O 0 1 N N N 114.208 89.135  90.704  2.842   0.875  -2.243 O10 1K1 41  
1K1 C29 C29 C 0 1 N N N 114.649 90.108  91.539  4.154   0.622  -2.115 C29 1K1 42  
1K1 O11 O11 O 0 1 N N N 115.437 90.941  91.165  4.835   0.450  -3.098 O11 1K1 43  
1K1 C30 C30 C 0 1 N N N 114.116 90.065  92.949  4.777   0.552  -0.745 C30 1K1 44  
1K1 C31 C31 C 0 1 N N N 114.699 91.098  93.901  6.272   0.253  -0.879 C31 1K1 45  
1K1 C32 C32 C 0 1 N N N 113.607 91.796  94.711  6.905   0.182  0.512  C32 1K1 46  
1K1 C33 C33 C 0 1 N N N 114.086 92.916  95.607  8.399   -0.117 0.378  C33 1K1 47  
1K1 C34 C34 C 0 1 N N N 113.093 93.343  96.690  9.032   -0.188 1.769  C34 1K1 48  
1K1 C35 C35 C 0 1 N N N 113.752 93.907  97.953  10.526  -0.487 1.635  C35 1K1 49  
1K1 C36 C36 C 0 1 N N N 112.814 94.351  99.030  11.159  -0.558 3.026  C36 1K1 50  
1K1 C37 C37 C 0 1 N N N 113.549 95.031  100.145 12.631  -0.853 2.894  C37 1K1 51  
1K1 C38 C38 C 0 1 N N N 113.102 95.986  100.932 13.511  -0.057 3.449  C38 1K1 52  
1K1 C39 C39 C 0 1 N N N 113.967 96.858  101.804 14.983  -0.352 3.317  C39 1K1 53  
1K1 C40 C40 C 0 1 N N N 113.487 97.101  103.214 15.697  0.868  2.730  C40 1K1 54  
1K1 C41 C41 C 0 1 N N N 114.521 97.836  104.083 17.191  0.569  2.596  C41 1K1 55  
1K1 C42 C42 C 0 1 N N N 114.442 97.592  105.585 17.905  1.788  2.008  C42 1K1 56  
1K1 C43 C43 C 0 1 N N N 115.771 97.777  106.337 19.399  1.489  1.874  C43 1K1 57  
1K1 C44 C44 C 0 1 N N N 115.831 98.966  107.280 20.113  2.708  1.287  C44 1K1 58  
1K1 C45 C45 C 0 1 N N N 117.229 99.403  107.708 21.607  2.409  1.153  C45 1K1 59  
1K1 C46 C46 C 0 1 N N N 117.351 99.912  109.140 22.321  3.628  0.566  C46 1K1 60  
1K1 H1  H1  H 0 1 N N N 114.104 87.299  91.697  3.086   1.272  -4.277 H1  1K1 61  
1K1 H2  H2  H 0 1 N N N 116.489 86.673  91.299  1.435   2.867  -3.254 H2  1K1 62  
1K1 H3  H3  H 0 1 N N N 116.239 88.124  92.328  0.782   2.002  -4.666 H3  1K1 63  
1K1 H4  H4  H 0 1 N N N 117.872 89.978  92.146  -2.581  0.666  -2.292 H4  1K1 64  
1K1 H5  H5  H 0 1 N N N 119.337 89.010  92.524  -1.927  1.531  -0.880 H5  1K1 65  
1K1 H6  H6  H 0 1 N N N 120.643 90.152  90.939  -3.041  3.612  -1.639 H6  1K1 66  
1K1 H7  H7  H 0 1 N N N 119.203 90.836  90.112  -3.695  2.747  -3.051 H7  1K1 67  
1K1 H8  H8  H 0 1 N N N 118.958 91.810  92.699  -4.904  1.196  -1.541 H8  1K1 68  
1K1 H9  H9  H 0 1 N N N 120.734 91.825  92.434  -4.251  2.061  -0.129 H9  1K1 69  
1K1 H10 H10 H 0 1 N N N 119.711 92.976  90.113  -5.364  4.142  -0.888 H10 1K1 70  
1K1 H11 H11 H 0 1 N N N 120.467 93.823  91.505  -6.018  3.278  -2.300 H11 1K1 71  
1K1 H12 H12 H 0 1 N N N 118.237 94.710  90.617  -7.227  1.726  -0.791 H12 1K1 72  
1K1 H13 H13 H 0 1 N N N 117.492 93.252  91.358  -6.574  2.591  0.621  H13 1K1 73  
1K1 H14 H14 H 0 1 N N N 117.835 93.986  93.496  -7.688  4.672  -0.138 H14 1K1 74  
1K1 H15 H15 H 0 1 N N N 119.219 95.034  93.037  -8.341  3.808  -1.550 H15 1K1 75  
1K1 H16 H16 H 0 1 N N N 117.648 96.600  93.543  -9.551  2.257  -0.040 H16 1K1 76  
1K1 H17 H17 H 0 1 N N N 117.376 96.410  91.778  -8.897  3.121  1.372  H17 1K1 77  
1K1 H18 H18 H 0 1 N N N 115.444 96.388  93.727  -10.011 5.202  0.613  H18 1K1 78  
1K1 H19 H19 H 0 1 N N N 115.729 94.635  93.458  -10.665 4.338  -0.799 H19 1K1 79  
1K1 H20 H20 H 0 1 N N N 115.335 96.491  91.121  -11.874 2.787  0.711  H20 1K1 80  
1K1 H21 H21 H 0 1 N N N 113.925 95.923  92.077  -11.221 3.651  2.123  H21 1K1 81  
1K1 H22 H22 H 0 1 N N N 114.004 93.871  91.223  -12.334 5.733  1.364  H22 1K1 82  
1K1 H23 H23 H 0 1 N N N 115.798 93.803  91.278  -12.988 4.868  -0.048 H23 1K1 83  
1K1 H24 H24 H 0 1 N N N 115.921 95.108  89.234  -14.198 3.317  1.461  H24 1K1 84  
1K1 H25 H25 H 0 1 N N N 114.128 95.210  89.182  -13.544 4.181  2.873  H25 1K1 85  
1K1 H26 H26 H 0 1 N N N 114.798 93.563  87.609  -14.658 6.263  2.114  H26 1K1 86  
1K1 H27 H27 H 0 1 N N N 114.063 92.712  89.009  -15.311 5.398  0.702  H27 1K1 87  
1K1 H28 H28 H 0 1 N N N 115.804 91.394  89.091  -16.521 3.847  2.212  H28 1K1 88  
1K1 H29 H29 H 0 1 N N N 116.831 92.809  89.500  -15.867 4.712  3.624  H29 1K1 89  
1K1 H30 H30 H 0 1 N N N 118.005 92.186  87.741  -16.981 6.793  2.865  H30 1K1 90  
1K1 H31 H31 H 0 1 N N N 116.715 93.016  86.807  -17.635 5.928  1.453  H31 1K1 91  
1K1 H32 H32 H 0 1 N N N 117.276 90.849  85.834  -18.844 4.377  2.963  H32 1K1 92  
1K1 H33 H33 H 0 1 N N N 116.880 90.036  87.386  -18.191 5.242  4.375  H33 1K1 93  
1K1 H34 H34 H 0 1 N N N 115.589 90.866  86.452  -19.317 6.065  3.270  H34 1K1 94  
1K1 H35 H35 H 0 1 N N N 115.274 86.280  89.461  1.528   -0.448 -5.056 H35 1K1 95  
1K1 H36 H36 H 0 1 N N N 114.368 87.673  88.778  2.666   -1.175 -3.897 H36 1K1 96  
1K1 H37 H37 H 0 1 N N N 114.812 83.474  89.437  1.380   -3.440 -2.092 H37 1K1 97  
1K1 H38 H38 H 0 1 N N N 113.237 84.176  92.204  -2.651  -3.539 -3.316 H38 1K1 98  
1K1 H39 H39 H 0 1 N N N 111.643 84.920  92.567  -1.649  -4.367 -2.100 H39 1K1 99  
1K1 H40 H40 H 0 1 N N N 112.516 82.242  92.949  -3.723  -2.222 -1.464 H40 1K1 100 
1K1 H41 H41 H 0 1 N N N 110.743 81.156  91.921  -2.211  -4.010 0.253  H41 1K1 101 
1K1 H42 H42 H 0 1 N N N 110.023 83.869  93.427  -4.706  -4.355 -2.355 H42 1K1 102 
1K1 H43 H43 H 0 1 N N N 110.095 82.129  93.867  -3.857  -5.244 -1.069 H43 1K1 103 
1K1 H44 H44 H 0 1 N N N 110.009 81.181  95.732  -7.811  -3.548 0.567  H44 1K1 104 
1K1 H45 H45 H 0 1 N N N 110.210 80.878  98.116  -8.509  -6.382 0.153  H45 1K1 105 
1K1 H46 H46 H 0 1 N N N 111.580 80.412  97.359  -9.525  -5.195 0.721  H46 1K1 106 
1K1 H48 H48 H 0 1 N N N 110.178 83.735  97.396  -6.994  -6.096 2.034  H48 1K1 107 
1K1 H49 H49 H 0 1 N N N 109.387 83.593  95.790  -6.248  -4.500 2.289  H49 1K1 108 
1K1 H50 H50 H 0 1 N N N 108.211 81.569  97.292  -8.454  -3.572 2.938  H50 1K1 109 
1K1 H51 H51 H 0 1 N N N 108.400 82.921  98.460  -9.200  -5.168 2.683  H51 1K1 110 
1K1 H52 H52 H 0 1 N N N 107.282 84.422  96.840  -7.723  -6.137 4.423  H52 1K1 111 
1K1 H53 H53 H 0 1 N N N 106.247 83.070  97.410  -6.977  -4.541 4.678  H53 1K1 112 
1K1 H54 H54 H 0 1 N N N 106.899 81.833  95.284  -9.183  -3.613 5.327  H54 1K1 113 
1K1 H55 H55 H 0 1 N N N 107.633 83.371  94.717  -9.929  -5.209 5.072  H55 1K1 114 
1K1 H56 H56 H 0 1 N N N 105.349 83.159  94.030  -7.756  -4.667 6.990  H56 1K1 115 
1K1 H57 H57 H 0 1 N N N 104.841 83.018  95.575  -9.362  -4.851 7.383  H57 1K1 116 
1K1 H59 H59 H 0 1 N N N 113.028 90.221  92.905  4.642   1.506  -0.235 H59 1K1 117 
1K1 H60 H60 H 0 1 N N N 114.327 89.067  93.361  4.299   -0.239 -0.168 H60 1K1 118 
1K1 H61 H61 H 0 1 N N N 115.391 90.595  94.593  6.407   -0.701 -1.388 H61 1K1 119 
1K1 H62 H62 H 0 1 N N N 115.248 91.852  93.317  6.750   1.044  -1.456 H62 1K1 120 
1K1 H63 H63 H 0 1 N N N 112.875 92.215  94.005  6.769   1.136  1.022  H63 1K1 121 
1K1 H64 H64 H 0 1 N N N 113.117 91.041  95.343  6.426   -0.609 1.089  H64 1K1 122 
1K1 H65 H65 H 0 1 N N N 115.011 92.586  96.102  8.534   -1.071 -0.132 H65 1K1 123 
1K1 H66 H66 H 0 1 N N N 114.300 93.791  94.976  8.878   0.674  -0.199 H66 1K1 124 
1K1 H67 H67 H 0 1 N N N 112.434 94.116  96.269  8.897   0.766  2.279  H67 1K1 125 
1K1 H68 H68 H 0 1 N N N 112.494 92.466  96.975  8.553   -0.979 2.346  H68 1K1 126 
1K1 H69 H69 H 0 1 N N N 114.403 93.126  98.372  10.661  -1.441 1.125  H69 1K1 127 
1K1 H70 H70 H 0 1 N N N 114.362 94.773  97.658  11.005  0.304  1.058  H70 1K1 128 
1K1 H71 H71 H 0 1 N N N 112.083 95.053  98.602  11.024  0.396  3.536  H71 1K1 129 
1K1 H72 H72 H 0 1 N N N 112.287 93.473  99.431  10.681  -1.349 3.603  H72 1K1 130 
1K1 H73 H73 H 0 1 N N N 114.561 94.699  100.323 12.961  -1.720 2.342  H73 1K1 131 
1K1 H74 H74 H 0 1 N N N 112.036 96.157  100.954 13.182  0.811  4.002  H74 1K1 132 
1K1 H75 H75 H 0 1 N N N 114.959 96.386  101.867 15.398  -0.577 4.299  H75 1K1 133 
1K1 H76 H76 H 0 1 N N N 114.057 97.837  101.310 15.124  -1.208 2.658  H76 1K1 134 
1K1 H77 H77 H 0 1 N N N 112.570 97.707  103.172 15.282  1.094  1.747  H77 1K1 135 
1K1 H78 H78 H 0 1 N N N 113.264 96.130  103.680 15.555  1.724  3.389  H78 1K1 136 
1K1 H79 H79 H 0 1 N N N 115.521 97.526  103.746 17.606  0.343  3.578  H79 1K1 137 
1K1 H80 H80 H 0 1 N N N 114.394 98.915  103.912 17.332  -0.288 1.936  H80 1K1 138 
1K1 H81 H81 H 0 1 N N N 113.708 98.294  106.008 17.490  2.014  1.026  H81 1K1 139 
1K1 H82 H82 H 0 1 N N N 114.098 96.560  105.747 17.763  2.644  2.668  H82 1K1 140 
1K1 H83 H83 H 0 1 N N N 115.955 96.867  106.927 19.814  1.263  2.857  H83 1K1 141 
1K1 H84 H84 H 0 1 N N N 115.349 99.819  106.779 19.698  2.934  0.305  H84 1K1 142 
1K1 H85 H85 H 0 1 N N N 117.902 98.540  107.597 22.022  2.183  2.135  H85 1K1 143 
1K1 H86 H86 H 0 1 N N N 117.553 100.209 107.034 21.748  1.553  0.493  H86 1K1 144 
1K1 H87 H87 H 0 1 N N N 118.394 100.198 109.340 21.906  3.854  -0.417 H87 1K1 145 
1K1 H88 H88 H 0 1 N N N 116.699 100.787 109.275 22.179  4.484  1.225  H88 1K1 146 
1K1 H89 H89 H 0 1 N N N 117.048 99.118  109.838 23.385  3.415  0.470  H89 1K1 147 
1K1 H47 H47 H 0 1 N N N 116.569 97.897  105.590 19.540  0.632  1.215  H47 1K1 148 
1K1 H58 H58 H 0 1 N N N 115.266 98.706  108.187 19.971  3.564  1.947  H58 1K1 149 
# 
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 
1K1 C18 C17 SING N N 1   
1K1 C17 C16 SING N N 2   
1K1 O4  P1  DOUB N N 3   
1K1 C15 C16 SING N N 4   
1K1 C15 C14 SING N N 5   
1K1 C14 C13 SING N N 6   
1K1 P1  O3  SING N N 7   
1K1 P1  O5  SING N N 8   
1K1 P1  O6  SING N N 9   
1K1 C19 O3  SING N N 10  
1K1 C19 C1  SING N N 11  
1K1 O2  C3  DOUB N N 12  
1K1 O1  C3  SING N N 13  
1K1 O1  C2  SING N N 14  
1K1 O6  C20 SING N N 15  
1K1 O10 C1  SING N N 16  
1K1 O10 C29 SING N N 17  
1K1 C3  C4  SING N N 18  
1K1 C1  C2  SING N N 19  
1K1 C13 C12 SING N N 20  
1K1 C5  C4  SING N N 21  
1K1 C5  C6  SING N N 22  
1K1 O11 C29 DOUB N N 23  
1K1 C7  C8  SING N N 24  
1K1 C7  C6  SING N N 25  
1K1 C8  C9  SING N N 26  
1K1 O7  C21 SING N N 27  
1K1 C29 C30 SING N N 28  
1K1 C12 C11 SING N N 29  
1K1 C20 C21 SING N N 30  
1K1 C21 C22 SING N N 31  
1K1 C9  C10 SING N N 32  
1K1 C10 C11 SING N N 33  
1K1 C30 C31 SING N N 34  
1K1 C22 O8  SING N N 35  
1K1 C31 C32 SING N N 36  
1K1 C32 C33 SING N N 37  
1K1 O8  C23 SING N N 38  
1K1 N2  C28 SING N N 39  
1K1 C28 C27 SING N N 40  
1K1 C33 C34 SING N N 41  
1K1 C23 O9  DOUB N N 42  
1K1 C23 C24 SING N N 43  
1K1 C24 C25 SING N N 44  
1K1 C24 N1  SING N N 45  
1K1 C34 C35 SING N N 46  
1K1 C25 C26 SING N N 47  
1K1 C27 C26 SING N N 48  
1K1 C35 C36 SING N N 49  
1K1 C36 C37 SING N N 50  
1K1 C37 C38 DOUB N E 51  
1K1 C38 C39 SING N N 52  
1K1 C39 C40 SING N N 53  
1K1 C40 C41 SING N N 54  
1K1 C41 C42 SING N N 55  
1K1 C42 C43 SING N N 56  
1K1 C43 C44 SING N N 57  
1K1 C44 C45 SING N N 58  
1K1 C45 C46 SING N N 59  
1K1 C1  H1  SING N N 60  
1K1 C2  H2  SING N N 61  
1K1 C2  H3  SING N N 62  
1K1 C4  H4  SING N N 63  
1K1 C4  H5  SING N N 64  
1K1 C5  H6  SING N N 65  
1K1 C5  H7  SING N N 66  
1K1 C6  H8  SING N N 67  
1K1 C6  H9  SING N N 68  
1K1 C7  H10 SING N N 69  
1K1 C7  H11 SING N N 70  
1K1 C8  H12 SING N N 71  
1K1 C8  H13 SING N N 72  
1K1 C9  H14 SING N N 73  
1K1 C9  H15 SING N N 74  
1K1 C10 H16 SING N N 75  
1K1 C10 H17 SING N N 76  
1K1 C11 H18 SING N N 77  
1K1 C11 H19 SING N N 78  
1K1 C12 H20 SING N N 79  
1K1 C12 H21 SING N N 80  
1K1 C13 H22 SING N N 81  
1K1 C13 H23 SING N N 82  
1K1 C14 H24 SING N N 83  
1K1 C14 H25 SING N N 84  
1K1 C15 H26 SING N N 85  
1K1 C15 H27 SING N N 86  
1K1 C16 H28 SING N N 87  
1K1 C16 H29 SING N N 88  
1K1 C17 H30 SING N N 89  
1K1 C17 H31 SING N N 90  
1K1 C18 H32 SING N N 91  
1K1 C18 H33 SING N N 92  
1K1 C18 H34 SING N N 93  
1K1 C19 H35 SING N N 94  
1K1 C19 H36 SING N N 95  
1K1 O5  H37 SING N N 96  
1K1 C20 H38 SING N N 97  
1K1 C20 H39 SING N N 98  
1K1 C21 H40 SING N N 99  
1K1 O7  H41 SING N N 100 
1K1 C22 H42 SING N N 101 
1K1 C22 H43 SING N N 102 
1K1 C24 H44 SING N N 103 
1K1 N1  H45 SING N N 104 
1K1 N1  H46 SING N N 105 
1K1 C25 H48 SING N N 106 
1K1 C25 H49 SING N N 107 
1K1 C26 H50 SING N N 108 
1K1 C26 H51 SING N N 109 
1K1 C27 H52 SING N N 110 
1K1 C27 H53 SING N N 111 
1K1 C28 H54 SING N N 112 
1K1 C28 H55 SING N N 113 
1K1 N2  H56 SING N N 114 
1K1 N2  H57 SING N N 115 
1K1 C30 H59 SING N N 116 
1K1 C30 H60 SING N N 117 
1K1 C31 H61 SING N N 118 
1K1 C31 H62 SING N N 119 
1K1 C32 H63 SING N N 120 
1K1 C32 H64 SING N N 121 
1K1 C33 H65 SING N N 122 
1K1 C33 H66 SING N N 123 
1K1 C34 H67 SING N N 124 
1K1 C34 H68 SING N N 125 
1K1 C35 H69 SING N N 126 
1K1 C35 H70 SING N N 127 
1K1 C36 H71 SING N N 128 
1K1 C36 H72 SING N N 129 
1K1 C37 H73 SING N N 130 
1K1 C38 H74 SING N N 131 
1K1 C39 H75 SING N N 132 
1K1 C39 H76 SING N N 133 
1K1 C40 H77 SING N N 134 
1K1 C40 H78 SING N N 135 
1K1 C41 H79 SING N N 136 
1K1 C41 H80 SING N N 137 
1K1 C42 H81 SING N N 138 
1K1 C42 H82 SING N N 139 
1K1 C43 H83 SING N N 140 
1K1 C44 H84 SING N N 141 
1K1 C45 H85 SING N N 142 
1K1 C45 H86 SING N N 143 
1K1 C46 H87 SING N N 144 
1K1 C46 H88 SING N N 145 
1K1 C46 H89 SING N N 146 
1K1 C43 H47 SING N N 147 
1K1 C44 H58 SING N N 148 
# 
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 
1K1 InChI            InChI                1.03  "InChI=1S/C46H89N2O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-45(51)59-42(39-55-44(50)34-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-58-60(53,54)57-38-41(49)37-56-46(52)43(48)33-31-32-36-47/h17-18,41-43,49H,3-16,19-40,47-48H2,1-2H3,(H,53,54)/b18-17+/t41-,42-,43+/m1/s1" 
1K1 InChIKey         InChI                1.03  RAZCYGDQUBGNGD-FLVJYVQPSA-N                                                                                                                                                                                                                                                        
1K1 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC"                                                                                                                                                                               
1K1 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                     
1K1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)[C@H](CCCCN)N)O)OC(=O)CCCCCCC/C=C/CCCCCCCC"                                                                                                                                                                                 
1K1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COC(=O)C(CCCCN)N)O)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           1K1 
_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})-1-[[(2~{R})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1K1 "Create component" 2021-06-29 PDBJ 
1K1 "Initial release"  2022-06-22 RCSB 
# 
