data_A1D7T
# 
_chem_comp.id                                    A1D7T 
_chem_comp.name                                  "(~{E})-~{N}-[(2~{S},3~{R})-1,3-bis(oxidanyl)octadecan-2-yl]octadec-9-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H71 N O3" 
_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                        565.954 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7T 
_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 
A1D7T C10 C1  C 0 1 N N N N N N 187.748 195.082 202.662 6.776   0.452  -0.568 C10 A1D7T 1   
A1D7T C13 C2  C 0 1 N N N N N N 187.826 196.365 200.436 8.608   -1.231 -0.326 C13 A1D7T 2   
A1D7T C15 C3  C 0 1 N N N N N N 186.922 197.408 198.361 10.439  -2.913 -0.083 C15 A1D7T 3   
A1D7T C17 C4  C 0 1 N N N N N N 187.517 197.441 195.850 12.270  -4.595 0.160  C17 A1D7T 4   
A1D7T C20 C5  C 0 1 N N N N N N 196.661 189.709 201.593 -2.863  3.335  0.390  C20 A1D7T 5   
A1D7T C21 C6  C 0 1 N N N N N N 196.086 191.086 201.882 -1.453  3.703  0.855  C21 A1D7T 6   
A1D7T C22 C7  C 0 1 N N N N N N 196.964 189.597 200.055 -3.607  2.632  1.527  C22 A1D7T 7   
A1D7T C24 C8  C 0 1 N N N N N N 188.744 196.536 193.822 14.102  -6.277 0.402  C24 A1D7T 8   
A1D7T C26 C9  C 0 1 N N N N N N 196.012 188.957 197.816 -5.762  1.560  2.200  C26 A1D7T 9   
A1D7T C28 C10 C 0 1 N N N N N N 189.717 197.580 194.446 15.587  -6.471 0.713  C28 A1D7T 10  
A1D7T O01 O1  O 0 1 N N N N N N 192.598 194.213 205.425 3.464   6.003  -2.019 O01 A1D7T 11  
A1D7T O02 O2  O 0 1 N N N N N N 194.563 190.928 206.285 1.411   7.567  0.051  O02 A1D7T 12  
A1D7T O03 O3  O 0 1 N N N N N N 195.247 190.021 203.862 -1.272  4.577  -1.330 O03 A1D7T 13  
A1D7T N04 N1  N 0 1 N N N N N N 194.204 192.099 203.435 0.548   4.814  -0.083 N04 A1D7T 14  
A1D7T C05 C11 C 0 1 N N N N N N 189.903 193.554 203.887 4.599   3.623  -0.742 C05 A1D7T 15  
A1D7T C06 C12 C 0 1 N N N N N N 190.918 192.724 204.761 3.114   3.816  -1.053 C06 A1D7T 16  
A1D7T C07 C13 C 0 1 N N N N N N 189.119 194.540 204.776 4.945   2.134  -0.811 C07 A1D7T 17  
A1D7T C08 C14 C 0 1 N N R N N N 192.299 193.218 204.490 2.768   5.305  -0.985 C08 A1D7T 18  
A1D7T C09 C15 C 0 1 N N N N N N 188.542 195.691 203.903 6.431   1.941  -0.500 C09 A1D7T 19  
A1D7T C11 C16 C 0 1 N N N N N N 187.113 196.256 201.796 8.262   0.258  -0.257 C11 A1D7T 20  
A1D7T C12 C17 C 0 1 N N S N N N 193.319 192.059 204.599 1.260   5.488  -1.172 C12 A1D7T 21  
A1D7T C14 C18 C 0 1 N N N N N N 186.813 196.204 199.306 10.093  -1.424 -0.015 C14 A1D7T 22  
A1D7T C16 C19 C 0 1 N N N N N N 186.434 196.993 196.941 11.925  -3.106 0.228  C16 A1D7T 23  
A1D7T C18 C20 C 0 1 N N N N N N 194.145 192.195 205.866 0.922   6.979  -1.157 C18 A1D7T 24  
A1D7T C19 C21 C 0 1 N N N N N N 187.351 196.604 194.570 13.756  -4.788 0.470  C19 A1D7T 25  
A1D7T C23 C22 C 0 1 N N N N N N 195.165 190.991 203.143 -0.720  4.396  -0.265 C23 A1D7T 26  
A1D7T C25 C23 C 0 1 N N N N N N 195.649 189.434 199.261 -5.018  2.263  1.063  C25 A1D7T 27  
A1D7T C27 C24 C 0 1 N N N N N N 197.569 189.128 197.608 -7.172  1.191  1.735  C27 A1D7T 28  
A1D7T C29 C25 C 0 1 N N N N N N 197.851 189.475 196.084 -7.916  0.488  2.872  C29 A1D7T 29  
A1D7T C30 C26 C 0 1 N N N N N N 193.147 188.044 194.142 -12.437 -2.968 0.536  C30 A1D7T 30  
A1D7T C31 C27 C 0 1 N N N N N N 192.250 187.760 192.952 -12.356 -4.089 -0.502 C31 A1D7T 31  
A1D7T C32 C28 C 0 1 N N N N N N 193.912 189.378 193.897 -11.027 -2.599 1.001  C32 A1D7T 32  
A1D7T C33 C29 C 0 1 N N N N N N 192.007 189.059 192.177 -13.767 -4.457 -0.966 C33 A1D7T 33  
A1D7T C34 C30 C 0 1 N N N N N N 195.261 189.081 193.155 -11.108 -1.478 2.038  C34 A1D7T 34  
A1D7T C35 C31 C 0 1 N N N N N N 192.128 188.792 190.683 -13.685 -5.579 -2.004 C35 A1D7T 35  
A1D7T C36 C32 C 0 1 N N N N N N 190.843 197.885 193.434 15.933  -7.959 0.645  C36 A1D7T 36  
A1D7T C37 C33 C 0 1 N N N N N N 196.665 189.001 195.231 -9.306  0.125  2.414  C37 A1D7T 37  
A1D7T C38 C34 C 0 1 N N N N N N 196.449 189.560 194.012 -9.719  -1.115 2.496  C38 A1D7T 38  
A1D7T C39 C35 C 0 1 N N N N N N 192.650 190.052 189.974 -15.096 -5.947 -2.468 C39 A1D7T 39  
A1D7T C40 C36 C 0 1 N N N N N N 193.095 189.675 188.516 -15.014 -7.069 -3.506 C40 A1D7T 40  
A1D7T H1  H1  H 0 1 N N N N N N 186.946 194.425 203.029 6.179   -0.094 0.162  H1  A1D7T 41  
A1D7T H2  H2  H 0 1 N N N N N N 188.441 194.500 202.036 6.562   0.074  -1.568 H2  A1D7T 42  
A1D7T H3  H3  H 0 1 N N N N N N 188.588 195.575 200.359 8.010   -1.776 0.405  H3  A1D7T 43  
A1D7T H4  H4  H 0 1 N N N N N N 188.310 197.350 200.355 8.393   -1.608 -1.325 H4  A1D7T 44  
A1D7T H5  H5  H 0 1 N N N N N N 187.969 197.740 198.307 9.841   -3.458 0.647  H5  A1D7T 45  
A1D7T H6  H6  H 0 1 N N N N N N 186.296 198.230 198.739 10.225  -3.290 -1.083 H6  A1D7T 46  
A1D7T H7  H7  H 0 1 N N N N N N 188.528 197.289 196.256 11.672  -5.141 0.890  H7  A1D7T 47  
A1D7T H8  H8  H 0 1 N N N N N N 187.374 198.505 195.611 12.056  -4.972 -0.840 H8  A1D7T 48  
A1D7T H9  H9  H 0 1 N N N N N N 195.934 188.937 201.883 -3.401  4.240  0.109  H9  A1D7T 49  
A1D7T H10 H10 H 0 1 N N N N N N 197.591 189.570 202.164 -2.800  2.668  -0.470 H10 A1D7T 50  
A1D7T H11 H11 H 0 1 N N N N N N 196.904 191.796 202.074 -1.516  4.370  1.715  H11 A1D7T 51  
A1D7T H12 H12 H 0 1 N N N N N N 195.497 191.430 201.019 -0.915  2.798  1.136  H12 A1D7T 52  
A1D7T H13 H13 H 0 1 N N N N N N 197.608 188.724 199.874 -3.069  1.726  1.808  H13 A1D7T 53  
A1D7T H14 H14 H 0 1 N N N N N N 197.480 190.509 199.719 -3.671  3.298  2.387  H14 A1D7T 54  
A1D7T H15 H15 H 0 1 N N N N N N 188.599 196.761 192.755 13.887  -6.655 -0.598 H15 A1D7T 55  
A1D7T H16 H16 H 0 1 N N N N N N 189.170 195.527 193.930 13.504  -6.823 1.132  H16 A1D7T 56  
A1D7T H17 H17 H 0 1 N N N N N N 195.470 189.566 197.077 -5.224  0.654  2.480  H17 A1D7T 57  
A1D7T H18 H18 H 0 1 N N N N N N 195.735 187.899 197.694 -5.825  2.227  3.059  H18 A1D7T 58  
A1D7T H19 H19 H 0 1 N N N N N N 190.152 197.172 195.370 16.185  -5.925 -0.017 H19 A1D7T 59  
A1D7T H20 H20 H 0 1 N N N N N N 189.168 198.505 194.676 15.801  -6.093 1.713  H20 A1D7T 60  
A1D7T H21 H21 H 0 1 N N N N N N 191.967 194.919 205.350 3.307   5.652  -2.906 H21 A1D7T 61  
A1D7T H22 H22 H 0 1 N N N N N N 194.858 190.427 205.534 1.231   8.514  0.128  H22 A1D7T 62  
A1D7T H23 H23 H 0 1 N N N N N N 194.165 192.886 202.820 0.989   4.669  0.768  H23 A1D7T 63  
A1D7T H24 H24 H 0 1 N N N N N N 190.458 194.117 203.122 5.197   4.168  -1.472 H24 A1D7T 64  
A1D7T H25 H25 H 0 1 N N N N N N 189.198 192.866 203.397 4.814   4.000  0.258  H25 A1D7T 65  
A1D7T H26 H26 H 0 1 N N N N N N 190.681 192.854 205.827 2.899   3.439  -2.053 H26 A1D7T 66  
A1D7T H27 H27 H 0 1 N N N N N N 190.848 191.658 204.497 2.516   3.270  -0.323 H27 A1D7T 67  
A1D7T H28 H28 H 0 1 N N N N N N 188.293 194.008 205.271 4.347   1.588  -0.080 H28 A1D7T 68  
A1D7T H29 H29 H 0 1 N N N N N N 189.793 194.961 205.537 4.731   1.757  -1.810 H29 A1D7T 69  
A1D7T H30 H30 H 0 1 N N N N N N 192.343 193.624 203.469 3.065   5.703  -0.014 H30 A1D7T 70  
A1D7T H31 H31 H 0 1 N N N N N N 189.367 196.319 203.536 6.645   2.318  0.500  H31 A1D7T 71  
A1D7T H32 H32 H 0 1 N N N N N N 187.858 196.302 204.510 7.029   2.486  -1.230 H32 A1D7T 72  
A1D7T H33 H33 H 0 1 N N N N N N 187.221 197.206 202.339 8.860   0.804  -0.987 H33 A1D7T 73  
A1D7T H34 H34 H 0 1 N N N N N N 186.046 196.048 201.630 8.476   0.636  0.743  H34 A1D7T 74  
A1D7T H35 H35 H 0 1 N N N N N N 192.772 191.105 204.623 0.958   5.056  -2.126 H35 A1D7T 75  
A1D7T H36 H36 H 0 1 N N N N N N 185.797 196.155 199.726 10.691  -0.878 -0.745 H36 A1D7T 76  
A1D7T H37 H37 H 0 1 N N N N N N 187.025 195.279 198.750 10.307  -1.047 0.985  H37 A1D7T 77  
A1D7T H38 H38 H 0 1 N N N N N N 185.473 197.483 196.726 12.522  -2.561 -0.502 H38 A1D7T 78  
A1D7T H39 H39 H 0 1 N N N N N N 186.305 195.901 196.902 12.139  -2.729 1.228  H39 A1D7T 79  
A1D7T H40 H40 H 0 1 N N N N N N 195.025 192.824 205.665 -0.159  7.107  -1.212 H40 A1D7T 80  
A1D7T H41 H41 H 0 1 N N N N N N 193.534 192.660 206.654 1.389   7.467  -2.013 H41 A1D7T 81  
A1D7T H42 H42 H 0 1 N N N N N N 186.602 197.074 193.915 14.354  -4.243 -0.260 H42 A1D7T 82  
A1D7T H43 H43 H 0 1 N N N N N N 187.022 195.588 194.833 13.970  -4.411 1.470  H43 A1D7T 83  
A1D7T H44 H44 H 0 1 N N N N N N 195.120 190.397 199.214 -5.556  3.168  0.782  H44 A1D7T 84  
A1D7T H45 H45 H 0 1 N N N N N N 195.008 188.686 199.751 -4.955  1.596  0.203  H45 A1D7T 85  
A1D7T H46 H46 H 0 1 N N N N N N 198.082 188.192 197.874 -7.710  2.097  1.454  H46 A1D7T 86  
A1D7T H47 H47 H 0 1 N N N N N N 197.939 189.943 198.247 -7.109  0.525  0.875  H47 A1D7T 87  
A1D7T H48 H48 H 0 1 N N N N N N 198.768 188.965 195.754 -7.378  -0.417 3.153  H48 A1D7T 88  
A1D7T H49 H49 H 0 1 N N N N N N 197.974 190.562 195.971 -7.980  1.155  3.732  H49 A1D7T 89  
A1D7T H50 H50 H 0 1 N N N N N N 192.535 188.132 195.052 -12.913 -2.094 0.090  H50 A1D7T 90  
A1D7T H51 H51 H 0 1 N N N N N N 193.869 187.223 194.264 -13.025 -3.305 1.390  H51 A1D7T 91  
A1D7T H52 H52 H 0 1 N N N N N N 191.289 187.358 193.305 -11.769 -3.752 -1.355 H52 A1D7T 92  
A1D7T H53 H53 H 0 1 N N N N N N 192.736 187.025 192.293 -11.880 -4.963 -0.056 H53 A1D7T 93  
A1D7T H54 H54 H 0 1 N N N N N N 194.124 189.861 194.862 -10.552 -3.473 1.446  H54 A1D7T 94  
A1D7T H55 H55 H 0 1 N N N N N N 193.294 190.047 193.280 -10.440 -2.262 0.147  H55 A1D7T 95  
A1D7T H56 H56 H 0 1 N N N N N N 192.754 189.809 192.477 -14.354 -4.795 -0.112 H56 A1D7T 96  
A1D7T H57 H57 H 0 1 N N N N N N 190.998 189.436 192.401 -14.242 -3.584 -1.412 H57 A1D7T 97  
A1D7T H58 H58 H 0 1 N N N N N N 195.350 187.999 192.981 -11.584 -0.604 1.593  H58 A1D7T 98  
A1D7T H59 H59 H 0 1 N N N N N N 195.271 189.610 192.191 -11.696 -1.815 2.892  H59 A1D7T 99  
A1D7T H60 H60 H 0 1 N N N N N N 191.141 188.526 190.278 -13.098 -5.242 -2.858 H60 A1D7T 100 
A1D7T H61 H61 H 0 1 N N N N N N 192.829 187.961 190.515 -13.210 -6.452 -1.558 H61 A1D7T 101 
A1D7T H62 H62 H 0 1 N N N N N N 191.536 198.622 193.866 15.335  -8.505 1.375  H62 A1D7T 102 
A1D7T H63 H63 H 0 1 N N N N N N 191.390 196.959 193.204 15.719  -8.337 -0.355 H63 A1D7T 103 
A1D7T H64 H64 H 0 1 N N N N N N 190.405 198.291 192.510 16.991  -8.097 0.866  H64 A1D7T 104 
A1D7T H65 H65 H 0 1 N N N N N N 196.007 188.228 195.598 -9.960  0.888  2.019  H65 A1D7T 105 
A1D7T H66 H66 H 0 1 N N N N N N 197.106 190.335 193.646 -9.064  -1.878 2.891  H66 A1D7T 106 
A1D7T H67 H67 H 0 1 N N N N N N 193.510 190.457 190.528 -15.683 -6.284 -1.614 H67 A1D7T 107 
A1D7T H68 H68 H 0 1 N N N N N N 191.852 190.808 189.932 -15.571 -5.074 -2.914 H68 A1D7T 108 
A1D7T H69 H69 H 0 1 N N N N N N 193.470 190.573 188.003 -14.427 -6.731 -4.360 H69 A1D7T 109 
A1D7T H70 H70 H 0 1 N N N N N N 193.892 188.918 188.560 -14.539 -7.942 -3.060 H70 A1D7T 110 
A1D7T H71 H71 H 0 1 N N N N N N 192.235 189.269 187.964 -16.019 -7.331 -3.837 H71 A1D7T 111 
# 
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 
A1D7T C40 C39 SING N N 1   
A1D7T C39 C35 SING N N 2   
A1D7T C35 C33 SING N N 3   
A1D7T C33 C31 SING N N 4   
A1D7T C31 C30 SING N N 5   
A1D7T C34 C32 SING N N 6   
A1D7T C34 C38 SING N N 7   
A1D7T C36 C28 SING N N 8   
A1D7T C24 C28 SING N N 9   
A1D7T C24 C19 SING N N 10  
A1D7T C32 C30 SING N N 11  
A1D7T C38 C37 DOUB N E 12  
A1D7T C19 C17 SING N N 13  
A1D7T C37 C29 SING N N 14  
A1D7T C17 C16 SING N N 15  
A1D7T C29 C27 SING N N 16  
A1D7T C16 C15 SING N N 17  
A1D7T C27 C26 SING N N 18  
A1D7T C26 C25 SING N N 19  
A1D7T C15 C14 SING N N 20  
A1D7T C25 C22 SING N N 21  
A1D7T C14 C13 SING N N 22  
A1D7T C22 C20 SING N N 23  
A1D7T C13 C11 SING N N 24  
A1D7T C20 C21 SING N N 25  
A1D7T C11 C10 SING N N 26  
A1D7T C21 C23 SING N N 27  
A1D7T C10 C09 SING N N 28  
A1D7T C23 N04 SING N N 29  
A1D7T C23 O03 DOUB N N 30  
A1D7T N04 C12 SING N N 31  
A1D7T C05 C06 SING N N 32  
A1D7T C05 C07 SING N N 33  
A1D7T C09 C07 SING N N 34  
A1D7T C08 C12 SING N N 35  
A1D7T C08 C06 SING N N 36  
A1D7T C08 O01 SING N N 37  
A1D7T C12 C18 SING N N 38  
A1D7T C18 O02 SING N N 39  
A1D7T C10 H1  SING N N 40  
A1D7T C10 H2  SING N N 41  
A1D7T C13 H3  SING N N 42  
A1D7T C13 H4  SING N N 43  
A1D7T C15 H5  SING N N 44  
A1D7T C15 H6  SING N N 45  
A1D7T C17 H7  SING N N 46  
A1D7T C17 H8  SING N N 47  
A1D7T C20 H9  SING N N 48  
A1D7T C20 H10 SING N N 49  
A1D7T C21 H11 SING N N 50  
A1D7T C21 H12 SING N N 51  
A1D7T C22 H13 SING N N 52  
A1D7T C22 H14 SING N N 53  
A1D7T C24 H15 SING N N 54  
A1D7T C24 H16 SING N N 55  
A1D7T C26 H17 SING N N 56  
A1D7T C26 H18 SING N N 57  
A1D7T C28 H19 SING N N 58  
A1D7T C28 H20 SING N N 59  
A1D7T O01 H21 SING N N 60  
A1D7T O02 H22 SING N N 61  
A1D7T N04 H23 SING N N 62  
A1D7T C05 H24 SING N N 63  
A1D7T C05 H25 SING N N 64  
A1D7T C06 H26 SING N N 65  
A1D7T C06 H27 SING N N 66  
A1D7T C07 H28 SING N N 67  
A1D7T C07 H29 SING N N 68  
A1D7T C08 H30 SING N N 69  
A1D7T C09 H31 SING N N 70  
A1D7T C09 H32 SING N N 71  
A1D7T C11 H33 SING N N 72  
A1D7T C11 H34 SING N N 73  
A1D7T C12 H35 SING N N 74  
A1D7T C14 H36 SING N N 75  
A1D7T C14 H37 SING N N 76  
A1D7T C16 H38 SING N N 77  
A1D7T C16 H39 SING N N 78  
A1D7T C18 H40 SING N N 79  
A1D7T C18 H41 SING N N 80  
A1D7T C19 H42 SING N N 81  
A1D7T C19 H43 SING N N 82  
A1D7T C25 H44 SING N N 83  
A1D7T C25 H45 SING N N 84  
A1D7T C27 H46 SING N N 85  
A1D7T C27 H47 SING N N 86  
A1D7T C29 H48 SING N N 87  
A1D7T C29 H49 SING N N 88  
A1D7T C30 H50 SING N N 89  
A1D7T C30 H51 SING N N 90  
A1D7T C31 H52 SING N N 91  
A1D7T C31 H53 SING N N 92  
A1D7T C32 H54 SING N N 93  
A1D7T C32 H55 SING N N 94  
A1D7T C33 H56 SING N N 95  
A1D7T C33 H57 SING N N 96  
A1D7T C34 H58 SING N N 97  
A1D7T C34 H59 SING N N 98  
A1D7T C35 H60 SING N N 99  
A1D7T C35 H61 SING N N 100 
A1D7T C36 H62 SING N N 101 
A1D7T C36 H63 SING N N 102 
A1D7T C36 H64 SING N N 103 
A1D7T C37 H65 SING N N 104 
A1D7T C38 H66 SING N N 105 
A1D7T C39 H67 SING N N 106 
A1D7T C39 H68 SING N N 107 
A1D7T C40 H69 SING N N 108 
A1D7T C40 H70 SING N N 109 
A1D7T C40 H71 SING N N 110 
# 
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 
A1D7T InChI            InChI                1.06  "InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17+/t34-,35+/m0/s1" 
A1D7T InChIKey         InChI                1.06  MJQIARGPQMNBGT-CJDDIQBSSA-N                                                                                                                                                                                  
A1D7T SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC/C=C/CCCCCCCC"                                                                                                                                                
A1D7T SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCC[CH](O)[CH](CO)NC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                     
A1D7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C/CCCCCCCC)O"                                                                                                                                                 
A1D7T SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCC=CCCCCCCCC)O"                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1D7T 
_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        "(~{E})-~{N}-[(2~{S},3~{R})-1,3-bis(oxidanyl)octadecan-2-yl]octadec-9-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7T "Create component" 2024-04-12 PDBC 
A1D7T "Initial release"  2025-04-16 RCSB 
# 
