data_A1D7S
# 
_chem_comp.id                                    A1D7S 
_chem_comp.name                                  "[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-[(5~{Z},8~{Z},11~{E},14~{E},17~{Z})-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] octadecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H78 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-12 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        752.056 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7S 
_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        8YZP 
_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 
A1D7S C10 C1  C 0 1 N N N N N N 205.021 196.503 193.337 -12.080 -0.346 0.318  C10 A1D7S 1   
A1D7S C13 C2  C 0 1 N N N N N N 202.261 196.844 190.480 -8.361  0.548  -0.126 C13 A1D7S 2   
A1D7S C15 C3  C 0 1 N N N N N N 202.828 198.040 188.260 -5.993  1.302  0.134  C15 A1D7S 3   
A1D7S C17 C4  C 0 1 N N N N N N 203.255 198.999 185.897 -3.625  2.055  0.394  C17 A1D7S 4   
A1D7S C21 C5  C 0 1 N N R N N N 202.876 199.706 182.223 -0.451  3.462  1.908  C21 A1D7S 5   
A1D7S C22 C6  C 0 1 N N N N N N 204.284 199.916 181.635 0.601   4.298  1.178  C22 A1D7S 6   
A1D7S C24 C7  C 0 1 N N N N N N 205.567 201.938 181.593 2.431   4.128  -0.362 C24 A1D7S 7   
A1D7S C26 C8  C 0 1 N N N N N N 203.885 203.358 182.946 4.322   3.853  -1.971 C26 A1D7S 8   
A1D7S C28 C9  C 0 1 N N N N N N 205.120 204.098 185.077 6.197   3.567  -3.568 C28 A1D7S 9   
A1D7S C01 C10 C 0 1 N N N N N N 212.803 198.386 187.360 -22.568 -3.974 -1.686 C01 A1D7S 10  
A1D7S C02 C11 C 0 1 N N N N N N 212.473 199.375 188.503 -21.551 -3.360 -0.722 C02 A1D7S 11  
A1D7S C03 C12 C 0 1 N N N N N N 212.117 198.647 189.825 -20.200 -3.220 -1.426 C03 A1D7S 12  
A1D7S C04 C13 C 0 1 N N N N N N 211.411 199.582 190.845 -19.183 -2.607 -0.462 C04 A1D7S 13  
A1D7S C05 C14 C 0 1 N N N N N N 210.743 198.791 192.008 -17.833 -2.467 -1.166 C05 A1D7S 14  
A1D7S C06 C15 C 0 1 N N N N N N 209.239 199.152 192.173 -16.816 -1.853 -0.202 C06 A1D7S 15  
A1D7S C07 C16 C 0 1 N N N N N N 208.470 198.132 193.077 -15.465 -1.713 -0.906 C07 A1D7S 16  
A1D7S C08 C17 C 0 1 N N N N N N 206.941 198.142 192.790 -14.448 -1.099 0.058  C08 A1D7S 17  
A1D7S C09 C18 C 0 1 N N N N N N 206.109 197.459 193.912 -13.097 -0.959 -0.646 C09 A1D7S 18  
A1D7S C11 C19 C 0 1 N N N N N N 204.224 197.140 192.158 -10.729 -0.206 -0.386 C11 A1D7S 19  
A1D7S C12 C20 C 0 1 N N N N N N 203.037 196.242 191.694 -9.712  0.408  0.578  C12 A1D7S 20  
A1D7S C14 C21 C 0 1 N N N N N N 203.078 196.790 189.154 -7.344  1.162  0.838  C14 A1D7S 21  
A1D7S C16 C22 C 0 1 N N N N N N 202.914 197.726 186.731 -4.976  1.915  1.098  C16 A1D7S 22  
A1D7S C18 C23 C 0 1 N N N N N N 202.680 198.951 184.459 -2.624  2.660  1.344  C18 A1D7S 23  
A1D7S C25 C24 C 0 1 N N N N N N 205.235 203.336 182.184 3.229   3.120  -1.191 C25 A1D7S 24  
A1D7S C27 C25 C 0 1 N N N N N N 204.055 203.155 184.471 5.121   2.845  -2.799 C27 A1D7S 25  
A1D7S C29 C26 C 0 1 N N N N N N 204.795 204.478 186.311 7.446   3.183  -3.465 C29 A1D7S 26  
A1D7S C30 C27 C 0 1 N N N N N N 203.862 204.476 187.540 7.787   1.924  -2.710 C30 A1D7S 27  
A1D7S C31 C28 C 0 1 N N N N N N 204.574 204.979 188.814 8.605   1.016  -3.592 C31 A1D7S 28  
A1D7S C32 C29 C 0 1 N N N N N N 203.712 205.456 189.718 9.722   0.499  -3.142 C32 A1D7S 29  
A1D7S C33 C30 C 0 1 N N N N N N 202.284 205.806 190.208 10.121  0.704  -1.704 C33 A1D7S 30  
A1D7S C34 C31 C 0 1 N N N N N N 202.231 207.172 190.935 10.379  -0.634 -1.059 C34 A1D7S 31  
A1D7S C35 C32 C 0 1 N N N N N N 201.078 207.818 190.719 11.527  -0.868 -0.473 C35 A1D7S 32  
A1D7S C36 C33 C 0 1 N N N N N N 201.651 208.942 191.626 11.785  -2.205 0.172  C36 A1D7S 33  
A1D7S C37 C34 C 0 1 N N N N N N 201.675 208.543 193.119 13.046  -2.803 -0.398 C37 A1D7S 34  
A1D7S C38 C35 C 0 1 N N N N N N 200.453 208.520 193.657 14.017  -3.168 0.401  C38 A1D7S 35  
A1D7S C39 C36 C 0 1 N N N N N N 199.476 208.301 194.834 15.278  -3.765 -0.169 C39 A1D7S 36  
A1D7S C40 C37 C 0 1 N N N N N N 199.931 207.169 195.769 16.469  -2.977 0.311  C40 A1D7S 37  
A1D7S C41 C38 C 0 1 N N N N N N 199.064 206.248 196.181 17.472  -3.591 0.889  C41 A1D7S 38  
A1D7S C42 C39 C 0 1 N N N N N N 197.590 206.308 195.724 17.516  -5.097 0.920  C42 A1D7S 39  
A1D7S C43 C40 C 0 1 N N N N N N 196.693 205.331 196.506 18.858  -5.580 0.366  C43 A1D7S 40  
A1D7S C44 C41 C 0 1 N N N N N N 201.876 200.603 181.478 0.239   2.347  2.697  C44 A1D7S 41  
A1D7S C50 C42 C 0 1 N N N N N N 202.084 199.512 176.491 3.399   -1.580 1.130  C50 A1D7S 42  
A1D7S C51 C43 C 0 1 N N N N N N 200.777 198.975 175.880 3.916   -1.967 -0.257 C51 A1D7S 43  
A1D7S N52 N1  N 0 1 N N N N N N 200.912 198.829 174.429 4.861   -0.947 -0.729 N52 A1D7S 44  
A1D7S O19 O1  O 0 1 N N N N N N 202.064 198.002 184.098 -2.956  2.948  2.469  O19 A1D7S 45  
A1D7S O20 O2  O 0 1 N N N N N N 202.886 200.045 183.579 -1.362  2.877  0.940  O20 A1D7S 46  
A1D7S O23 O3  O 0 1 N N N N N N 204.921 200.941 182.385 1.410   3.443  0.367  O23 A1D7S 47  
A1D7S O45 O4  O 0 1 N N N N N N 202.322 200.756 180.140 1.064   1.582  1.816  O45 A1D7S 48  
A1D7S O47 O5  O 0 1 N N N N N N 200.060 199.724 179.418 3.077   0.830  3.332  O47 A1D7S 49  
A1D7S O48 O6  O 0 1 N N N N N N 200.793 201.463 178.172 1.064   -0.654 2.989  O48 A1D7S 50  
A1D7S O49 O7  O 0 1 N N N N N N 202.074 199.237 177.879 2.638   -0.375 1.036  O49 A1D7S 51  
A1D7S P46 P1  P 0 1 N N N N N N 201.301 200.299 178.898 1.941   0.324  2.308  P46 A1D7S 52  
A1D7S H1  H1  H 0 1 N N N N N N 204.316 196.248 194.142 -12.427 0.637  0.636  H1  A1D7S 53  
A1D7S H2  H2  H 0 1 N N N N N N 205.512 195.587 192.976 -11.970 -0.992 1.189  H2  A1D7S 54  
A1D7S H3  H3  H 0 1 N N N N N N 202.021 197.894 190.702 -8.013  -0.435 -0.444 H3  A1D7S 55  
A1D7S H4  H4  H 0 1 N N N N N N 201.329 196.276 190.342 -8.471  1.194  -0.998 H4  A1D7S 56  
A1D7S H5  H5  H 0 1 N N N N N N 203.583 198.802 188.504 -5.645  0.319  -0.184 H5  A1D7S 57  
A1D7S H6  H6  H 0 1 N N N N N N 201.825 198.434 188.481 -6.103  1.948  -0.738 H6  A1D7S 58  
A1D7S H7  H7  H 0 1 N N N N N N 204.349 199.095 185.834 -3.277  1.072  0.076  H7  A1D7S 59  
A1D7S H8  H8  H 0 1 N N N N N N 202.839 199.878 186.412 -3.735  2.701  -0.477 H8  A1D7S 60  
A1D7S H9  H9  H 0 1 N N N N N N 202.585 198.654 182.084 -1.010  4.099  2.593  H9  A1D7S 61  
A1D7S H10 H10 H 0 1 N N N N N N 204.863 198.984 181.709 0.106   5.035  0.547  H10 A1D7S 62  
A1D7S H11 H11 H 0 1 N N N N N N 204.207 200.217 180.580 1.230   4.808  1.907  H11 A1D7S 63  
A1D7S H12 H12 H 0 1 N N N N N N 205.205 201.879 180.556 3.098   4.634  0.336  H12 A1D7S 64  
A1D7S H13 H13 H 0 1 N N N N N N 206.655 201.777 181.611 1.973   4.862  -1.025 H13 A1D7S 65  
A1D7S H14 H14 H 0 1 N N N N N N 203.399 204.329 182.773 3.865   4.587  -2.634 H14 A1D7S 66  
A1D7S H15 H15 H 0 1 N N N N N N 203.246 202.553 182.553 4.989   4.360  -1.273 H15 A1D7S 67  
A1D7S H16 H16 H 0 1 N N N N N N 206.017 204.410 184.563 5.940   4.402  -4.204 H16 A1D7S 68  
A1D7S H18 H18 H 0 1 N N N N N N 213.048 198.949 186.447 -22.678 -3.328 -2.558 H18 A1D7S 69  
A1D7S H19 H19 H 0 1 N N N N N N 213.663 197.765 187.650 -22.221 -4.957 -2.004 H19 A1D7S 70  
A1D7S H20 H20 H 0 1 N N N N N N 211.932 197.741 187.171 -23.531 -4.074 -1.184 H20 A1D7S 71  
A1D7S H21 H21 H 0 1 N N N N N N 213.348 200.019 188.678 -21.899 -2.377 -0.404 H21 A1D7S 72  
A1D7S H22 H22 H 0 1 N N N N N N 211.617 199.995 188.199 -21.441 -4.006 0.149  H22 A1D7S 73  
A1D7S H23 H23 H 0 1 N N N N N N 211.447 197.805 189.595 -19.853 -4.203 -1.744 H23 A1D7S 74  
A1D7S H24 H24 H 0 1 N N N N N N 213.044 198.265 190.279 -20.310 -2.574 -2.298 H24 A1D7S 75  
A1D7S H25 H25 H 0 1 N N N N N N 212.157 200.271 191.268 -19.531 -1.624 -0.144 H25 A1D7S 76  
A1D7S H26 H26 H 0 1 N N N N N N 210.636 200.159 190.319 -19.073 -3.253 0.409  H26 A1D7S 77  
A1D7S H27 H27 H 0 1 N N N N N N 210.829 197.714 191.800 -17.485 -3.449 -1.484 H27 A1D7S 78  
A1D7S H28 H28 H 0 1 N N N N N N 211.269 199.026 192.945 -17.942 -1.821 -2.038 H28 A1D7S 79  
A1D7S H29 H29 H 0 1 N N N N N N 209.164 200.151 192.627 -17.163 -0.870 0.116  H29 A1D7S 80  
A1D7S H30 H30 H 0 1 N N N N N N 208.769 199.165 191.179 -16.706 -2.499 0.669  H30 A1D7S 81  
A1D7S H31 H31 H 0 1 N N N N N N 208.861 197.122 192.886 -15.117 -2.696 -1.224 H31 A1D7S 82  
A1D7S H32 H32 H 0 1 N N N N N N 208.636 198.396 194.132 -15.575 -1.067 -1.778 H32 A1D7S 83  
A1D7S H33 H33 H 0 1 N N N N N N 206.609 199.186 192.693 -14.795 -0.116 0.376  H33 A1D7S 84  
A1D7S H34 H34 H 0 1 N N N N N N 206.758 197.610 191.845 -14.338 -1.745 0.929  H34 A1D7S 85  
A1D7S H35 H35 H 0 1 N N N N N N 206.788 196.878 194.553 -13.207 -0.313 -1.518 H35 A1D7S 86  
A1D7S H36 H36 H 0 1 N N N N N N 205.615 198.238 194.511 -12.749 -1.942 -0.964 H36 A1D7S 87  
A1D7S H37 H37 H 0 1 N N N N N N 204.907 197.290 191.309 -10.381 -1.188 -0.704 H37 A1D7S 88  
A1D7S H38 H38 H 0 1 N N N N N N 203.826 198.112 192.484 -10.839 0.440  -1.258 H38 A1D7S 89  
A1D7S H39 H39 H 0 1 N N N N N N 202.337 196.123 192.534 -9.602  -0.238 1.449  H39 A1D7S 90  
A1D7S H40 H40 H 0 1 N N N N N N 203.433 195.258 191.404 -10.060 1.391  0.896  H40 A1D7S 91  
A1D7S H41 H41 H 0 1 N N N N N N 202.786 195.889 188.594 -7.692  2.145  1.156  H41 A1D7S 92  
A1D7S H42 H42 H 0 1 N N N N N N 204.149 196.738 189.399 -7.234  0.516  1.709  H42 A1D7S 93  
A1D7S H43 H43 H 0 1 N N N N N N 201.945 197.328 186.394 -5.324  2.898  1.416  H43 A1D7S 94  
A1D7S H44 H44 H 0 1 N N N N N N 203.697 196.972 186.566 -4.866  1.269  1.969  H44 A1D7S 95  
A1D7S H45 H45 H 0 1 N N N N N N 206.037 203.623 182.880 3.687   2.386  -0.527 H45 A1D7S 96  
A1D7S H46 H46 H 0 1 N N N N N N 205.186 204.064 181.361 2.562   2.613  -1.888 H46 A1D7S 97  
A1D7S H47 H47 H 0 1 N N N N N N 203.090 203.349 184.963 5.579   2.111  -2.136 H47 A1D7S 98  
A1D7S H48 H48 H 0 1 N N N N N N 204.358 202.114 184.657 4.454   2.339  -3.497 H48 A1D7S 99  
A1D7S H49 H49 H 0 1 N N N N N N 205.608 205.125 186.605 8.230   3.769  -3.921 H49 A1D7S 100 
A1D7S H51 H51 H 0 1 N N N N N N 203.002 205.130 187.333 8.361   2.179  -1.819 H51 A1D7S 101 
A1D7S H52 H52 H 0 1 N N N N N N 203.508 203.449 187.714 6.868   1.416  -2.418 H52 A1D7S 102 
A1D7S H53 H53 H 0 1 N N N N N N 205.644 204.949 188.958 8.271   0.793  -4.594 H53 A1D7S 103 
A1D7S H55 H55 H 0 1 N N N N N N 204.345 205.755 190.541 10.355  -0.075 -3.803 H55 A1D7S 104 
A1D7S H57 H57 H 0 1 N N N N N N 201.610 205.841 189.339 11.027  1.308  -1.661 H57 A1D7S 105 
A1D7S H58 H58 H 0 1 N N N N N N 201.946 205.022 190.902 9.318   1.214  -1.173 H58 A1D7S 106 
A1D7S H59 H59 H 0 1 N N N N N N 203.032 207.560 191.546 9.618   -1.399 -1.080 H59 A1D7S 107 
A1D7S H61 H61 H 0 1 N N N N N N 200.167 207.639 190.167 12.289  -0.103 -0.453 H61 A1D7S 108 
A1D7S H63 H63 H 0 1 N N N N N N 202.679 209.166 191.304 11.900  -2.074 1.248  H63 A1D7S 109 
A1D7S H64 H64 H 0 1 N N N N N N 201.027 209.841 191.511 10.946  -2.872 -0.026 H64 A1D7S 110 
A1D7S H65 H65 H 0 1 N N N N N N 202.577 208.309 193.665 13.148  -2.931 -1.466 H65 A1D7S 111 
A1D7S H67 H67 H 0 1 N N N N N N 199.808 208.804 192.839 13.915  -3.040 1.469  H67 A1D7S 112 
A1D7S H69 H69 H 0 1 N N N N N N 199.407 209.233 195.414 15.371  -4.800 0.161  H69 A1D7S 113 
A1D7S H70 H70 H 0 1 N N N N N N 198.485 208.048 194.429 15.236  -3.733 -1.257 H70 A1D7S 114 
A1D7S H71 H71 H 0 1 N N N N N N 200.960 207.121 196.093 16.497  -1.905 0.178  H71 A1D7S 115 
A1D7S H72 H72 H 0 1 N N N N N N 199.392 205.456 196.837 18.267  -3.018 1.343  H72 A1D7S 116 
A1D7S H73 H73 H 0 1 N N N N N N 197.214 207.331 195.875 17.402  -5.443 1.948  H73 A1D7S 117 
A1D7S H74 H74 H 0 1 N N N N N N 197.541 206.054 194.655 16.706  -5.497 0.310  H74 A1D7S 118 
A1D7S H75 H75 H 0 1 N N N N N N 195.658 205.413 196.144 18.889  -6.669 0.389  H75 A1D7S 119 
A1D7S H76 H76 H 0 1 N N N N N N 197.054 204.303 196.356 18.972  -5.234 -0.661 H76 A1D7S 120 
A1D7S H77 H77 H 0 1 N N N N N N 196.727 205.579 197.577 19.668  -5.180 0.976  H77 A1D7S 121 
A1D7S H78 H78 H 0 1 N N N N N N 201.824 201.587 181.967 0.855   2.786  3.482  H78 A1D7S 122 
A1D7S H79 H79 H 0 1 N N N N N N 200.880 200.136 181.486 -0.514  1.699  3.145  H79 A1D7S 123 
A1D7S H80 H80 H 0 1 N N N N N N 202.946 199.016 176.020 2.767   -2.379 1.518  H80 A1D7S 124 
A1D7S H81 H81 H 0 1 N N N N N N 202.152 200.598 176.328 4.243   -1.426 1.802  H81 A1D7S 125 
A1D7S H82 H82 H 0 1 N N N N N N 199.959 199.678 176.099 4.420   -2.932 -0.201 H82 A1D7S 126 
A1D7S H83 H83 H 0 1 N N N N N N 200.546 197.995 176.323 3.078   -2.035 -0.951 H83 A1D7S 127 
A1D7S H84 H84 H 0 1 N N N N N N 200.056 198.480 174.048 5.218   -1.179 -1.644 H84 A1D7S 128 
A1D7S H85 H85 H 0 1 N N N N N N 201.120 199.719 174.022 4.436   -0.032 -0.728 H85 A1D7S 129 
A1D7S H87 H87 H 0 1 N N N N N N 199.323 200.256 179.141 3.690   1.474  2.952  H87 A1D7S 130 
# 
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 
A1D7S N52 C51 SING N N 1   
A1D7S C51 C50 SING N N 2   
A1D7S C50 O49 SING N N 3   
A1D7S O49 P46 SING N N 4   
A1D7S O48 P46 DOUB N N 5   
A1D7S P46 O47 SING N N 6   
A1D7S P46 O45 SING N N 7   
A1D7S O45 C44 SING N N 8   
A1D7S C44 C21 SING N N 9   
A1D7S C24 C25 SING N N 10  
A1D7S C24 O23 SING N N 11  
A1D7S C22 C21 SING N N 12  
A1D7S C22 O23 SING N N 13  
A1D7S C25 C26 SING N N 14  
A1D7S C21 O20 SING N N 15  
A1D7S C26 C27 SING N N 16  
A1D7S O20 C18 SING N N 17  
A1D7S O19 C18 DOUB N N 18  
A1D7S C18 C17 SING N N 19  
A1D7S C27 C28 SING N N 20  
A1D7S C28 C29 DOUB N Z 21  
A1D7S C17 C16 SING N N 22  
A1D7S C29 C30 SING N N 23  
A1D7S C16 C15 SING N N 24  
A1D7S C01 C02 SING N N 25  
A1D7S C30 C31 SING N N 26  
A1D7S C15 C14 SING N N 27  
A1D7S C02 C03 SING N N 28  
A1D7S C31 C32 DOUB N Z 29  
A1D7S C14 C13 SING N N 30  
A1D7S C32 C33 SING N N 31  
A1D7S C03 C04 SING N N 32  
A1D7S C33 C34 SING N N 33  
A1D7S C13 C12 SING N N 34  
A1D7S C35 C34 DOUB N E 35  
A1D7S C35 C36 SING N N 36  
A1D7S C04 C05 SING N N 37  
A1D7S C36 C37 SING N N 38  
A1D7S C12 C11 SING N N 39  
A1D7S C05 C06 SING N N 40  
A1D7S C11 C10 SING N N 41  
A1D7S C06 C07 SING N N 42  
A1D7S C08 C07 SING N N 43  
A1D7S C08 C09 SING N N 44  
A1D7S C37 C38 DOUB N E 45  
A1D7S C10 C09 SING N N 46  
A1D7S C38 C39 SING N N 47  
A1D7S C39 C40 SING N N 48  
A1D7S C42 C41 SING N N 49  
A1D7S C42 C43 SING N N 50  
A1D7S C40 C41 DOUB N Z 51  
A1D7S C10 H1  SING N N 52  
A1D7S C10 H2  SING N N 53  
A1D7S C13 H3  SING N N 54  
A1D7S C13 H4  SING N N 55  
A1D7S C15 H5  SING N N 56  
A1D7S C15 H6  SING N N 57  
A1D7S C17 H7  SING N N 58  
A1D7S C17 H8  SING N N 59  
A1D7S C21 H9  SING N N 60  
A1D7S C22 H10 SING N N 61  
A1D7S C22 H11 SING N N 62  
A1D7S C24 H12 SING N N 63  
A1D7S C24 H13 SING N N 64  
A1D7S C26 H14 SING N N 65  
A1D7S C26 H15 SING N N 66  
A1D7S C28 H16 SING N N 67  
A1D7S C01 H18 SING N N 68  
A1D7S C01 H19 SING N N 69  
A1D7S C01 H20 SING N N 70  
A1D7S C02 H21 SING N N 71  
A1D7S C02 H22 SING N N 72  
A1D7S C03 H23 SING N N 73  
A1D7S C03 H24 SING N N 74  
A1D7S C04 H25 SING N N 75  
A1D7S C04 H26 SING N N 76  
A1D7S C05 H27 SING N N 77  
A1D7S C05 H28 SING N N 78  
A1D7S C06 H29 SING N N 79  
A1D7S C06 H30 SING N N 80  
A1D7S C07 H31 SING N N 81  
A1D7S C07 H32 SING N N 82  
A1D7S C08 H33 SING N N 83  
A1D7S C08 H34 SING N N 84  
A1D7S C09 H35 SING N N 85  
A1D7S C09 H36 SING N N 86  
A1D7S C11 H37 SING N N 87  
A1D7S C11 H38 SING N N 88  
A1D7S C12 H39 SING N N 89  
A1D7S C12 H40 SING N N 90  
A1D7S C14 H41 SING N N 91  
A1D7S C14 H42 SING N N 92  
A1D7S C16 H43 SING N N 93  
A1D7S C16 H44 SING N N 94  
A1D7S C25 H45 SING N N 95  
A1D7S C25 H46 SING N N 96  
A1D7S C27 H47 SING N N 97  
A1D7S C27 H48 SING N N 98  
A1D7S C29 H49 SING N N 99  
A1D7S C30 H51 SING N N 100 
A1D7S C30 H52 SING N N 101 
A1D7S C31 H53 SING N N 102 
A1D7S C32 H55 SING N N 103 
A1D7S C33 H57 SING N N 104 
A1D7S C33 H58 SING N N 105 
A1D7S C34 H59 SING N N 106 
A1D7S C35 H61 SING N N 107 
A1D7S C36 H63 SING N N 108 
A1D7S C36 H64 SING N N 109 
A1D7S C37 H65 SING N N 110 
A1D7S C38 H67 SING N N 111 
A1D7S C39 H69 SING N N 112 
A1D7S C39 H70 SING N N 113 
A1D7S C40 H71 SING N N 114 
A1D7S C41 H72 SING N N 115 
A1D7S C42 H73 SING N N 116 
A1D7S C42 H74 SING N N 117 
A1D7S C43 H75 SING N N 118 
A1D7S C43 H76 SING N N 119 
A1D7S C43 H77 SING N N 120 
A1D7S C44 H78 SING N N 121 
A1D7S C44 H79 SING N N 122 
A1D7S C50 H80 SING N N 123 
A1D7S C50 H81 SING N N 124 
A1D7S C51 H82 SING N N 125 
A1D7S C51 H83 SING N N 126 
A1D7S N52 H84 SING N N 127 
A1D7S N52 H85 SING N N 128 
A1D7S O47 H87 SING N N 129 
# 
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 
A1D7S InChI            InChI                1.06  "InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,42H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11+,19-17+,23-21-,29-27-/t42-/m1/s1" 
A1D7S InChIKey         InChI                1.06  BCVRSQNGADAZKS-GZACMAKJSA-N                                                                                                                                                                                                                                                                                              
A1D7S SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCC\C=C/C/C=C\C/C=C/C/C=C/C/C=C\CC)CO[P](O)(=O)OCCN"                                                                                                                                                                                                                                    
A1D7S SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)O[CH](COCCCCC=CCC=CCC=CCC=CCC=CCC)CO[P](O)(=O)OCCN"                                                                                                                                                                                                                                               
A1D7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCC/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CC)COP(=O)(O)OCCN"                                                                                                                                                                                                                                      
A1D7S SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN"                                                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1D7S 
_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-azanylethoxy(oxidanyl)phosphoryl]oxy-3-[(5~{Z},8~{Z},11~{E},14~{E},17~{Z})-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] octadecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7S "Create component" 2024-04-12 PDBC 
A1D7S "Initial release"  2025-04-16 RCSB 
# 
