data_A1D7P
# 
_chem_comp.id                                    A1D7P 
_chem_comp.name                                  "(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H37 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "leukotriene E4" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-09 
_chem_comp.pdbx_modified_date                    2025-05-15 
_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                        439.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7P 
_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        8YYX 
_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 
A1D7P C13 C1  C 0 1 N N N N N N 151.745 136.445 150.955 6.415   -2.623 0.275  C13 A1D7P 1  
A1D7P C17 C2  C 0 1 N N N N N N 147.979 133.075 153.653 1.482   -1.325 -1.100 C17 A1D7P 2  
A1D7P C20 C3  C 0 1 N N N N N N 146.705 131.820 156.961 -1.995  -2.400 -0.950 C20 A1D7P 3  
A1D7P C21 C4  C 0 1 N N N N N N 145.647 132.578 157.795 -2.805  -3.617 -1.048 C21 A1D7P 4  
A1D7P C22 C5  C 0 1 N N N N N N 144.875 132.736 158.888 -4.121  -3.559 -0.842 C22 A1D7P 5  
A1D7P C24 C6  C 0 1 N N N N N N 145.554 132.674 161.286 -5.937  -2.120 -1.670 C24 A1D7P 6  
A1D7P C26 C7  C 0 1 N N N N N N 144.629 130.913 162.783 -7.365  -1.433 0.187  C26 A1D7P 7  
A1D7P C28 C8  C 0 1 N N N N N N 145.991 129.649 164.563 -8.321  0.305  1.706  C28 A1D7P 8  
A1D7P C01 C9  C 0 1 N N N N N N 148.924 130.091 148.455 2.575   5.196  -0.353 C01 A1D7P 9  
A1D7P O02 O1  O 0 1 N N N N N N 149.552 131.184 148.422 3.493   5.419  0.600  O02 A1D7P 10 
A1D7P O03 O2  O 0 1 N N N N N N 148.997 129.315 147.469 2.495   5.942  -1.301 O03 A1D7P 11 
A1D7P C04 C10 C 0 1 N N R N N N 148.088 129.686 149.673 1.645   4.016  -0.242 C04 A1D7P 12 
A1D7P N05 N1  N 0 1 N N N N N N 148.948 129.017 150.629 0.467   4.239  -1.092 N05 A1D7P 13 
A1D7P C06 C11 C 0 1 N N N N N N 147.457 130.881 150.393 2.371   2.749  -0.698 C06 A1D7P 14 
A1D7P S07 S1  S 0 1 N N N N N N 148.028 131.002 152.132 1.250   1.329  -0.564 S07 A1D7P 15 
A1D7P C08 C12 C 0 1 N N R N N N 148.945 132.520 152.586 2.315   -0.073 -0.999 C08 A1D7P 16 
A1D7P C09 C13 C 0 1 N N S N N N 149.398 133.348 151.370 3.383   -0.257 0.081  C09 A1D7P 17 
A1D7P O10 O3  O 0 1 N N N N N N 148.293 133.678 150.595 2.753   -0.556 1.328  O10 A1D7P 18 
A1D7P C11 C14 C 0 1 N N N N N N 150.126 134.625 151.868 4.311   -1.409 -0.310 C11 A1D7P 19 
A1D7P C12 C15 C 0 1 N N N N N N 151.515 134.944 151.250 5.487   -1.471 0.666  C12 A1D7P 20 
A1D7P C14 C16 C 0 1 N N N N N N 152.483 136.639 149.616 7.573   -2.684 1.237  C14 A1D7P 21 
A1D7P O15 O4  O 0 1 N N N N N N 153.421 135.860 149.291 8.521   -3.623 1.088  O15 A1D7P 22 
A1D7P O16 O5  O 0 1 N N N N N N 152.164 137.578 148.843 7.649   -1.888 2.143  O16 A1D7P 23 
A1D7P C18 C17 C 0 1 N N N N N N 147.563 132.610 154.853 0.157   -1.255 -0.977 C18 A1D7P 24 
A1D7P C19 C18 C 0 1 N N N N N N 146.656 132.898 156.036 -0.653  -2.471 -1.075 C19 A1D7P 25 
A1D7P C23 C19 C 0 1 N N N N N N 144.405 132.326 160.314 -4.801  -2.224 -0.685 C23 A1D7P 26 
A1D7P C25 C20 C 0 1 N N N N N N 145.664 132.011 162.456 -7.142  -1.821 -1.252 C25 A1D7P 27 
A1D7P C27 C21 C 0 1 N N N N N N 145.377 129.597 163.138 -8.094  -0.089 0.245  C27 A1D7P 28 
A1D7P C29 C22 C 0 1 N N N N N N 146.943 128.455 164.834 -9.051  1.649  1.765  C29 A1D7P 29 
A1D7P C30 C23 C 0 1 N N N N N N 148.128 128.842 165.747 -9.277  2.043  3.226  C30 A1D7P 30 
A1D7P H1  H1  H 0 1 N N N N N N 152.348 136.882 151.764 5.863   -3.562 0.311  H1  A1D7P 31 
A1D7P H2  H2  H 0 1 N N N N N N 150.772 136.955 150.906 6.790   -2.460 -0.735 H2  A1D7P 32 
A1D7P H3  H3  H 0 1 N N N N N N 147.547 134.029 153.388 1.959   -2.279 -1.272 H3  A1D7P 33 
A1D7P H4  H4  H 0 1 N N N N N N 147.242 130.887 157.044 -2.471  -1.447 -0.778 H4  A1D7P 34 
A1D7P H6  H6  H 0 1 N N N N N N 145.393 133.427 157.177 -2.336  -4.560 -1.286 H6  A1D7P 35 
A1D7P H7  H7  H 0 1 N N N N N N 144.264 133.594 158.651 -4.699  -4.470 -0.789 H7  A1D7P 36 
A1D7P H8  H8  H 0 1 N N N N N N 146.266 133.445 161.030 -5.757  -2.291 -2.721 H8  A1D7P 37 
A1D7P H9  H9  H 0 1 N N N N N N 144.014 131.229 163.639 -7.968  -2.195 0.680  H9  A1D7P 38 
A1D7P H10 H10 H 0 1 N N N N N N 143.982 130.745 161.909 -6.404  -1.347 0.694  H10 A1D7P 39 
A1D7P H11 H11 H 0 1 N N N N N N 146.558 130.586 164.671 -8.925  -0.458 2.199  H11 A1D7P 40 
A1D7P H12 H12 H 0 1 N N N N N N 145.176 129.627 165.301 -7.360  0.391  2.213  H12 A1D7P 41 
A1D7P H13 H13 H 0 1 N N N N N N 150.017 131.258 147.597 4.068   6.189  0.485  H13 A1D7P 42 
A1D7P H14 H14 H 0 1 N N N N N N 147.289 129.005 149.345 1.327   3.900  0.795  H14 A1D7P 43 
A1D7P H15 H15 H 0 1 N N N N N N 148.412 128.748 151.429 -0.065  5.034  -0.771 H15 A1D7P 44 
A1D7P H16 H16 H 0 1 N N N N N N 149.347 128.203 150.206 0.735   4.350  -2.058 H16 A1D7P 45 
A1D7P H18 H18 H 0 1 N N N N N N 147.733 131.804 149.862 2.688   2.865  -1.734 H18 A1D7P 46 
A1D7P H19 H19 H 0 1 N N N N N N 146.363 130.766 150.384 3.244   2.584  -0.067 H19 A1D7P 47 
A1D7P H20 H20 H 0 1 N N N N N N 149.847 132.161 153.104 2.797   0.120  -1.957 H20 A1D7P 48 
A1D7P H21 H21 H 0 1 N N N N N N 150.113 132.748 150.787 3.964   0.660  0.178  H21 A1D7P 49 
A1D7P H22 H22 H 0 1 N N N N N N 147.863 132.883 150.301 2.218   -1.362 1.315  H22 A1D7P 50 
A1D7P H23 H23 H 0 1 N N N N N N 150.264 134.523 152.955 3.759   -2.349 -0.275 H23 A1D7P 51 
A1D7P H24 H24 H 0 1 N N N N N N 149.468 135.482 151.660 4.687   -1.247 -1.321 H24 A1D7P 52 
A1D7P H25 H25 H 0 1 N N N N N N 151.609 134.388 150.306 5.112   -1.634 1.677  H25 A1D7P 53 
A1D7P H26 H26 H 0 1 N N N N N N 152.291 134.607 151.953 6.039   -0.532 0.631  H26 A1D7P 54 
A1D7P H27 H27 H 0 1 N N N N N N 153.771 136.120 148.447 9.244   -3.622 1.730  H27 A1D7P 55 
A1D7P H28 H28 H 0 1 N N N N N N 148.071 131.676 155.042 -0.320  -0.301 -0.804 H28 A1D7P 56 
A1D7P H29 H29 H 0 1 N N N N N N 146.061 133.791 156.157 -0.177  -3.425 -1.247 H29 A1D7P 57 
A1D7P H31 H31 H 0 1 N N N N N N 143.497 132.884 160.587 -5.190  -2.132 0.329  H31 A1D7P 58 
A1D7P H32 H32 H 0 1 N N N N N N 144.196 131.247 160.347 -4.083  -1.426 -0.872 H32 A1D7P 59 
A1D7P H33 H33 H 0 1 N N N N N N 146.459 132.243 163.149 -7.975  -1.853 -1.938 H33 A1D7P 60 
A1D7P H34 H34 H 0 1 N N N N N N 144.667 128.759 163.087 -7.491  0.673  -0.247 H34 A1D7P 61 
A1D7P H35 H35 H 0 1 N N N N N N 146.184 129.438 162.408 -9.056  -0.175 -0.261 H35 A1D7P 62 
A1D7P H36 H36 H 0 1 N N N N N N 146.371 127.650 165.319 -8.447  2.411  1.272  H36 A1D7P 63 
A1D7P H37 H37 H 0 1 N N N N N N 147.340 128.095 163.874 -10.012 1.562  1.258  H37 A1D7P 64 
A1D7P H38 H38 H 0 1 N N N N N N 148.770 127.963 165.907 -9.797  3.000  3.267  H38 A1D7P 65 
A1D7P H39 H39 H 0 1 N N N N N N 148.713 129.641 165.269 -9.881  1.280  3.718  H39 A1D7P 66 
A1D7P H40 H40 H 0 1 N N N N N N 147.744 129.197 166.715 -8.316  2.129  3.732  H40 A1D7P 67 
# 
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 
A1D7P O03 C01 DOUB N N 1  
A1D7P O02 C01 SING N N 2  
A1D7P C01 C04 SING N N 3  
A1D7P O16 C14 DOUB N N 4  
A1D7P O15 C14 SING N N 5  
A1D7P C14 C13 SING N N 6  
A1D7P C04 C06 SING N N 7  
A1D7P C04 N05 SING N N 8  
A1D7P C06 S07 SING N N 9  
A1D7P O10 C09 SING N N 10 
A1D7P C13 C12 SING N N 11 
A1D7P C12 C11 SING N N 12 
A1D7P C09 C11 SING N N 13 
A1D7P C09 C08 SING N N 14 
A1D7P S07 C08 SING N N 15 
A1D7P C08 C17 SING N N 16 
A1D7P C17 C18 DOUB N E 17 
A1D7P C18 C19 SING N N 18 
A1D7P C19 C20 DOUB N E 19 
A1D7P C20 C21 SING N N 20 
A1D7P C21 C22 DOUB N Z 21 
A1D7P C22 C23 SING N N 22 
A1D7P C23 C24 SING N N 23 
A1D7P C24 C25 DOUB N Z 24 
A1D7P C25 C26 SING N N 25 
A1D7P C26 C27 SING N N 26 
A1D7P C27 C28 SING N N 27 
A1D7P C28 C29 SING N N 28 
A1D7P C29 C30 SING N N 29 
A1D7P C13 H1  SING N N 30 
A1D7P C13 H2  SING N N 31 
A1D7P C17 H3  SING N N 32 
A1D7P C20 H4  SING N N 33 
A1D7P C21 H6  SING N N 34 
A1D7P C22 H7  SING N N 35 
A1D7P C24 H8  SING N N 36 
A1D7P C26 H9  SING N N 37 
A1D7P C26 H10 SING N N 38 
A1D7P C28 H11 SING N N 39 
A1D7P C28 H12 SING N N 40 
A1D7P O02 H13 SING N N 41 
A1D7P C04 H14 SING N N 42 
A1D7P N05 H15 SING N N 43 
A1D7P N05 H16 SING N N 44 
A1D7P C06 H18 SING N N 45 
A1D7P C06 H19 SING N N 46 
A1D7P C08 H20 SING N N 47 
A1D7P C09 H21 SING N N 48 
A1D7P O10 H22 SING N N 49 
A1D7P C11 H23 SING N N 50 
A1D7P C11 H24 SING N N 51 
A1D7P C12 H25 SING N N 52 
A1D7P C12 H26 SING N N 53 
A1D7P O15 H27 SING N N 54 
A1D7P C18 H28 SING N N 55 
A1D7P C19 H29 SING N N 56 
A1D7P C23 H31 SING N N 57 
A1D7P C23 H32 SING N N 58 
A1D7P C25 H33 SING N N 59 
A1D7P C27 H34 SING N N 60 
A1D7P C27 H35 SING N N 61 
A1D7P C29 H36 SING N N 62 
A1D7P C29 H37 SING N N 63 
A1D7P C30 H38 SING N N 64 
A1D7P C30 H39 SING N N 65 
A1D7P C30 H40 SING N N 66 
# 
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 
A1D7P InChI            InChI                1.06  "InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1" 
A1D7P InChIKey         InChI                1.06  OTZRAYGBFWZKMX-FRFVZSDQSA-N                                                                                                                                                                                               
A1D7P SMILES_CANONICAL CACTVS               3.385 "CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O"                                                                                                                                                      
A1D7P SMILES           CACTVS               3.385 "CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(O)=O)[CH](O)CCCC(O)=O"                                                                                                                                                                 
A1D7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N"                                                                                                                                                       
A1D7P SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N"                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1D7P 
_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        "(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D7P 
_pdbx_chem_comp_synonyms.name         "leukotriene E4" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7P "Create component"   2024-04-09 PDBC 
A1D7P "Initial release"    2025-04-09 RCSB 
A1D7P "Modify coordinates" 2025-05-15 PDBC 
# 
