data_A1EDK
# 
_chem_comp.id                                    A1EDK 
_chem_comp.name                                  "(1Z,3Z,5Z,7S,8R,9S,10S,11R,13R,15R,16Z,18Z,24S)-11-ethyl-2,7-dihydroxy-10-methyl-21,25-diazatetracyclo[22.2.1.08,15.09,13]heptacosa-1,3,5,16,18-pentaene-20,26,27-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H38 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-13 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        494.622 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDK 
_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        9JML 
_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 
A1EDK C8  C1  C 0 1 N N R N N N -17.953 14.449 16.641 -2.980 0.639  1.170  C8  A1EDK 1  
A1EDK C5  C2  C 0 1 N N N N N N -13.605 12.159 16.345 -5.557 -2.614 -1.214 C5  A1EDK 2  
A1EDK C6  C3  C 0 1 N N S N N N -15.866 13.307 16.906 -4.658 -1.062 0.533  C6  A1EDK 3  
A1EDK N1  N1  N 0 1 N N N N N N -23.481 19.001 17.308 3.021  4.177  0.453  N1  A1EDK 4  
A1EDK C2  C4  C 0 1 N N N N N N -14.827 9.832  18.269 -6.461 0.633  -2.123 C2  A1EDK 5  
A1EDK C4  C5  C 0 1 N N S N N N -15.036 12.001 16.872 -5.228 -1.157 -0.883 C4  A1EDK 6  
A1EDK C21 C6  C 0 1 N N N N N N -21.610 17.599 12.809 3.494  -2.715 -0.165 C21 A1EDK 7  
A1EDK C23 C7  C 0 1 N N N N N N -19.584 16.195 13.189 1.121  -2.889 0.206  C23 A1EDK 8  
A1EDK C24 C8  C 0 1 N N N N N N -18.382 15.809 13.870 -0.023 -2.599 0.991  C24 A1EDK 9  
A1EDK C25 C9  C 0 1 N N N N N N -17.765 14.648 13.741 -1.120 -2.121 0.389  C25 A1EDK 10 
A1EDK C27 C10 C 0 1 N N N N N N -17.980 13.780 18.061 -4.370 1.278  1.294  C27 A1EDK 11 
A1EDK C29 C11 C 0 1 N N N N N N -16.544 11.725 18.699 -6.574 0.493  0.373  C29 A1EDK 12 
A1EDK C1  C12 C 0 1 N N N N N N -14.629 9.268  19.665 -7.791 1.382  -2.229 C1  A1EDK 13 
A1EDK C10 C13 C 0 1 N N N N N N -19.898 15.968 16.512 -1.513 2.606  0.899  C10 A1EDK 14 
A1EDK C11 C14 C 0 1 N N N N N N -21.300 16.294 16.578 -0.523 3.329  0.100  C11 A1EDK 15 
A1EDK C12 C15 C 0 1 N N N N N N -21.800 17.481 16.894 0.698  3.545  0.621  C12 A1EDK 16 
A1EDK C13 C16 C 0 1 N N N N N N -23.150 17.728 17.070 1.798  4.092  -0.168 C13 A1EDK 17 
A1EDK C14 C17 C 0 1 N N N N N N -24.865 19.460 17.184 4.130  3.578  -0.353 C14 A1EDK 18 
A1EDK C15 C18 C 0 1 N N N N N N -25.191 19.671 15.705 4.604  2.323  0.385  C15 A1EDK 19 
A1EDK C16 C19 C 0 1 N N N N N N -24.478 20.872 15.096 5.418  1.436  -0.555 C16 A1EDK 20 
A1EDK C17 C20 C 0 1 N N S N N N -23.685 20.604 13.814 5.809  0.148  0.182  C17 A1EDK 21 
A1EDK C18 C21 C 0 1 N N N N N N -22.403 19.787 14.002 4.561  -0.591 0.613  C18 A1EDK 22 
A1EDK C19 C22 C 0 1 N N N N N N -22.471 18.659 13.101 4.542  -1.785 -0.148 C19 A1EDK 23 
A1EDK C20 C23 C 0 1 N N N N N N -23.773 18.728 12.432 5.790  -1.865 -0.905 C20 A1EDK 24 
A1EDK C22 C24 C 0 1 N N N N N N -20.353 17.325 13.377 2.344  -2.476 0.608  C22 A1EDK 25 
A1EDK C26 C25 C 0 1 N N S N N N -16.604 14.165 14.571 -2.349 -1.796 1.195  C26 A1EDK 26 
A1EDK C28 C26 C 0 1 N N R N N N -16.579 13.207 18.291 -5.366 0.106  1.228  C28 A1EDK 27 
A1EDK C3  C27 C 0 1 N N R N N N -15.122 11.314 18.267 -6.503 -0.315 -0.923 C3  A1EDK 28 
A1EDK C7  C28 C 0 1 N N R N N N -17.007 13.518 15.877 -3.160 -0.719 0.477  C7  A1EDK 29 
A1EDK C9  C29 C 0 1 N N N N N N -19.375 14.756 16.341 -2.041 1.493  0.375  C9  A1EDK 30 
A1EDK N2  N2  N 0 1 N N N N N N -24.435 19.817 12.844 6.530  -0.759 -0.716 N2  A1EDK 31 
A1EDK O1  O1  O 0 1 N N N N N N -24.169 17.875 11.607 6.115  -2.803 -1.609 O1  A1EDK 32 
A1EDK O2  O2  O 0 1 N N N N N N -22.068 16.688 11.960 3.590  -3.833 -0.913 O2  A1EDK 33 
A1EDK O3  O3  O 0 1 N N N N N N -15.917 13.277 13.692 -3.147 -2.972 1.343  O3  A1EDK 34 
A1EDK O4  O4  O 0 1 N N N N N N -21.516 20.111 14.786 3.745  -0.235 1.440  O4  A1EDK 35 
A1EDK O5  O5  O 0 1 N N N N N N -23.978 16.818 17.069 1.639  4.455  -1.319 O5  A1EDK 36 
A1EDK H1  H1  H 0 1 N N N N N N -17.428 15.408 16.760 -2.572 0.478  2.171  H1  A1EDK 37 
A1EDK H3  H2  H 0 1 N N N N N N -13.099 11.183 16.359 -6.293 -2.991 -0.504 H3  A1EDK 38 
A1EDK H4  H3  H 0 1 N N N N N N -13.634 12.542 15.314 -5.962 -2.675 -2.224 H4  A1EDK 39 
A1EDK H2  H4  H 0 1 N N N N N N -13.055 12.866 16.983 -4.649 -3.215 -1.150 H2  A1EDK 40 
A1EDK H5  H5  H 0 1 N N N N N N -15.193 14.177 16.899 -4.820 -1.988 1.075  H5  A1EDK 41 
A1EDK H6  H6  H 0 1 N N N N N N -22.770 19.651 17.576 3.152  4.584  1.324  H6  A1EDK 42 
A1EDK H7  H7  H 0 1 N N N N N N -15.669 9.306  17.795 -6.294 0.058  -3.034 H7  A1EDK 43 
A1EDK H8  H8  H 0 1 N N N N N N -13.910 9.656  17.687 -5.650 1.349  -1.991 H8  A1EDK 44 
A1EDK H9  H9  H 0 1 N N N N N N -15.551 11.329 16.170 -4.504 -0.769 -1.600 H9  A1EDK 45 
A1EDK H10 H10 H 0 1 N N N N N N -19.933 15.511 12.429 1.012  -3.440 -0.719 H10 A1EDK 46 
A1EDK H12 H11 H 0 1 N N N N N N -17.944 16.529 14.546 -0.009 -2.706 2.058  H12 A1EDK 47 
A1EDK H13 H12 H 0 1 N N N N N N -18.126 13.984 12.970 -1.113 -1.969 -0.681 H13 A1EDK 48 
A1EDK H15 H13 H 0 1 N N N N N N -18.216 14.529 18.831 -4.462 1.799  2.247  H15 A1EDK 49 
A1EDK H14 H14 H 0 1 N N N N N N -18.730 12.976 18.089 -4.543 1.968  0.468  H14 A1EDK 50 
A1EDK H16 H15 H 0 1 N N N N N N -17.309 11.144 18.164 -7.495 0.257  0.906  H16 A1EDK 51 
A1EDK H17 H16 H 0 1 N N N N N N -16.684 11.604 19.783 -6.541 1.559  0.147  H17 A1EDK 52 
A1EDK H20 H17 H 0 1 N N N N N N -14.419 8.190  19.599 -8.601 0.665  -2.361 H20 A1EDK 53 
A1EDK H18 H18 H 0 1 N N N N N N -13.783 9.778  20.150 -7.958 1.956  -1.318 H18 A1EDK 54 
A1EDK H19 H19 H 0 1 N N N N N N -15.542 9.428  20.258 -7.760 2.057  -3.084 H19 A1EDK 55 
A1EDK H21 H20 H 0 1 N N N N N N -19.203 16.788 16.611 -1.782 2.904  1.885  H21 A1EDK 56 
A1EDK H22 H22 H 0 1 N N N N N N -22.002 15.506 16.351 -0.775 3.682  -0.885 H22 A1EDK 57 
A1EDK H23 H23 H 0 1 N N N N N N -21.112 18.304 17.022 0.874  3.308  1.666  H23 A1EDK 58 
A1EDK H25 H24 H 0 1 N N N N N N -24.989 20.408 17.727 3.764  3.309  -1.344 H25 A1EDK 59 
A1EDK H24 H25 H 0 1 N N N N N N -25.543 18.704 17.607 4.951  4.289  -0.441 H24 A1EDK 60 
A1EDK H27 H26 H 0 1 N N N N N N -26.276 19.821 15.605 5.223  2.615  1.233  H27 A1EDK 61 
A1EDK H26 H27 H 0 1 N N N N N N -24.893 18.769 15.150 3.738  1.767  0.744  H26 A1EDK 62 
A1EDK H29 H28 H 0 1 N N N N N N -23.778 21.265 15.848 4.819  1.186  -1.431 H29 A1EDK 63 
A1EDK H28 H29 H 0 1 N N N N N N -25.238 21.634 14.868 6.318  1.965  -0.868 H28 A1EDK 64 
A1EDK H30 H30 H 0 1 N N N N N N -23.415 21.572 13.366 6.420  0.387  1.051  H30 A1EDK 65 
A1EDK H32 H31 H 0 1 N N N N N N -19.945 18.081 14.031 2.444  -1.957 1.557  H32 A1EDK 66 
A1EDK H33 H32 H 0 1 N N N N N N -15.959 15.027 14.798 -2.053 -1.432 2.178  H33 A1EDK 67 
A1EDK H34 H33 H 0 1 N N N N N N -16.038 13.815 19.032 -5.678 -0.178 2.229  H34 A1EDK 68 
A1EDK H35 H34 H 0 1 N N N N N N -14.404 11.813 18.935 -7.374 -0.968 -0.999 H35 A1EDK 69 
A1EDK H36 H35 H 0 1 N N N N N N -17.508 12.558 15.682 -2.851 -0.643 -0.564 H36 A1EDK 70 
A1EDK H37 H36 H 0 1 N N N N N N -20.009 13.965 15.970 -1.775 1.216  -0.637 H37 A1EDK 71 
A1EDK H38 H38 H 0 1 N N N N N N -25.348 20.064 12.520 7.400  -0.588 -1.110 H38 A1EDK 72 
A1EDK H39 H39 H 0 1 N N N N N N -22.933 16.941 11.659 2.816  -4.411 -0.858 H39 A1EDK 73 
A1EDK H40 H40 H 0 1 N N N N N N -15.158 12.917 14.135 -2.695 -3.699 1.792  H40 A1EDK 74 
# 
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 
A1EDK O1  C20 DOUB N N 1  
A1EDK O2  C21 SING N N 2  
A1EDK C20 N2  SING N N 3  
A1EDK C20 C19 SING N N 4  
A1EDK C21 C19 DOUB N Z 5  
A1EDK C21 C22 SING N N 6  
A1EDK N2  C17 SING N N 7  
A1EDK C19 C18 SING N N 8  
A1EDK C23 C22 DOUB N E 9  
A1EDK C23 C24 SING N N 10 
A1EDK O3  C26 SING N N 11 
A1EDK C25 C24 DOUB N E 12 
A1EDK C25 C26 SING N N 13 
A1EDK C17 C18 SING N N 14 
A1EDK C17 C16 SING N N 15 
A1EDK C18 O4  DOUB N N 16 
A1EDK C26 C7  SING N N 17 
A1EDK C16 C15 SING N N 18 
A1EDK C15 C14 SING N N 19 
A1EDK C7  C8  SING N N 20 
A1EDK C7  C6  SING N N 21 
A1EDK C9  C10 DOUB N E 22 
A1EDK C9  C8  SING N N 23 
A1EDK C5  C4  SING N N 24 
A1EDK C10 C11 SING N N 25 
A1EDK C11 C12 DOUB N E 26 
A1EDK C8  C27 SING N N 27 
A1EDK C4  C6  SING N N 28 
A1EDK C4  C3  SING N N 29 
A1EDK C12 C13 SING N N 30 
A1EDK C6  C28 SING N N 31 
A1EDK O5  C13 DOUB N N 32 
A1EDK C13 N1  SING N N 33 
A1EDK C14 N1  SING N N 34 
A1EDK C27 C28 SING N N 35 
A1EDK C3  C2  SING N N 36 
A1EDK C3  C29 SING N N 37 
A1EDK C2  C1  SING N N 38 
A1EDK C28 C29 SING N N 39 
A1EDK C8  H1  SING N N 40 
A1EDK C5  H3  SING N N 41 
A1EDK C5  H4  SING N N 42 
A1EDK C5  H2  SING N N 43 
A1EDK C6  H5  SING N N 44 
A1EDK N1  H6  SING N N 45 
A1EDK C2  H7  SING N N 46 
A1EDK C2  H8  SING N N 47 
A1EDK C4  H9  SING N N 48 
A1EDK C23 H10 SING N N 49 
A1EDK C24 H12 SING N N 50 
A1EDK C25 H13 SING N N 51 
A1EDK C27 H15 SING N N 52 
A1EDK C27 H14 SING N N 53 
A1EDK C29 H16 SING N N 54 
A1EDK C29 H17 SING N N 55 
A1EDK C1  H20 SING N N 56 
A1EDK C1  H18 SING N N 57 
A1EDK C1  H19 SING N N 58 
A1EDK C10 H21 SING N N 59 
A1EDK C11 H22 SING N N 60 
A1EDK C12 H23 SING N N 61 
A1EDK C14 H25 SING N N 62 
A1EDK C14 H24 SING N N 63 
A1EDK C15 H27 SING N N 64 
A1EDK C15 H26 SING N N 65 
A1EDK C16 H29 SING N N 66 
A1EDK C16 H28 SING N N 67 
A1EDK C17 H30 SING N N 68 
A1EDK C22 H32 SING N N 69 
A1EDK C26 H33 SING N N 70 
A1EDK C28 H34 SING N N 71 
A1EDK C3  H35 SING N N 72 
A1EDK C7  H36 SING N N 73 
A1EDK C9  H37 SING N N 74 
A1EDK N2  H38 SING N N 75 
A1EDK O2  H39 SING N N 76 
A1EDK O3  H40 SING N N 77 
# 
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 
A1EDK InChI            InChI                1.06  "InChI=1S/C29H38N2O5/c1-3-18-15-20-16-19-9-4-7-13-24(34)30-14-8-10-21-28(35)27(29(36)31-21)23(33)12-6-5-11-22(32)26(19)25(20)17(18)2/h4-7,9,11-13,17-22,25-26,32-33H,3,8,10,14-16H2,1-2H3,(H,30,34)(H,31,36)/b9-4+,11-5+,12-6+,13-7+,27-23-/t17-,18+,19-,20+,21-,22-,25+,26-/m0/s1" 
A1EDK InChIKey         InChI                1.06  RKVKDOPZGFNWBV-MWHQBNBXSA-N                                                                                                                                                                                                                                                         
A1EDK SMILES_CANONICAL CACTVS               3.385 "CC[C@@H]1C[C@@H]2C[C@@H]3\C=C\C=C\C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/[C@H](O)[C@H]3[C@@H]2[C@H]1C)/C4=O"                                                                                                                                                                        
A1EDK SMILES           CACTVS               3.385 "CC[CH]1C[CH]2C[CH]3C=CC=CC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC=C[CH](O)[CH]3[CH]2[CH]1C)C4=O"                                                                                                                                                                                            
A1EDK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1C[C@@H]2C[C@@H]3/C=C/C=C/C(=O)NCCC[C@H]4C(=O)/C(=C(\C=C\C=C\[C@@H]([C@H]3[C@@H]2[C@H]1C)O)/O)/C(=O)N4"                                                                                                                                                                    
A1EDK SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1CC2CC3C=CC=CC(=O)NCCCC4C(=O)C(=C(C=CC=CC(C3C2C1C)O)O)C(=O)N4"                                                                                                                                                                                                                  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EDK "Create component" 2024-10-13 PDBC 
A1EDK "Initial release"  2025-06-18 RCSB 
# 
