data_EIU
# 
_chem_comp.id                                    EIU 
_chem_comp.name                                  "(1Z,3E,5E,7S,8R,10S,11R,13R,15R,16E,18E,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.09,13.08,15]octacosa-1(2),3,5,16,18-pentaene-20,27,28-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-15 
_chem_comp.pdbx_modified_date                    2023-11-10 
_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                        496.638 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EIU 
_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        8JNQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
EIU C1  C1  C 0 1 N N S N N N 3.821 27.405 7.272  2.983  0.500  -1.063 C1  EIU 1  
EIU C10 C2  C 0 1 N N N N N N 5.109 23.858 11.738 7.867  1.510  1.657  C10 EIU 2  
EIU C11 C3  C 0 1 N N N N N N 6.759 27.251 11.068 5.408  -2.497 1.665  C11 EIU 3  
EIU C12 C4  C 0 1 N N S N N N 6.069 28.647 7.508  2.161  -1.863 -1.052 C12 EIU 4  
EIU C13 C5  C 0 1 N N N N N N 6.544 28.305 6.102  0.947  -2.159 -0.207 C13 EIU 5  
EIU C14 C6  C 0 1 N N N N N N 5.979 28.824 4.978  -0.201 -2.526 -0.780 C14 EIU 6  
EIU C15 C7  C 0 1 N N N N N N 3.947 26.793 5.879  2.685  1.630  -0.075 C15 EIU 7  
EIU C16 C8  C 0 1 N N N N N N 3.187 27.336 4.709  1.563  2.483  -0.608 C16 EIU 8  
EIU C17 C9  C 0 1 N N N N N N 6.497 28.463 3.608  -1.366 -2.740 -0.000 C17 EIU 9  
EIU C18 C10 C 0 1 N N N N N N 5.879 28.691 2.465  -2.578 -2.507 -0.556 C18 EIU 10 
EIU C19 C11 C 0 1 N N N N N N 3.372 26.714 3.550  0.962  3.336  0.184  C19 EIU 11 
EIU C2  C12 C 0 1 N N R N N N 5.154 27.523 8.022  3.044  -0.841 -0.329 C2  EIU 12 
EIU C20 C13 C 0 1 N N N N N N 2.546 26.805 2.484  -0.172 4.186  -0.330 C20 EIU 13 
EIU C21 C14 C 0 1 N N N N N N 6.379 28.348 1.145  -3.763 -2.585 0.189  C21 EIU 14 
EIU C24 C15 C 0 1 N N N N N N 2.701 28.149 -1.882 -5.351 1.710  0.405  C24 EIU 15 
EIU C25 C16 C 0 1 N N N N N N 2.167 25.802 -1.107 -3.882 3.730  0.414  C25 EIU 16 
EIU C26 C17 C 0 1 N N N N N N 3.050 26.660 -1.997 -4.123 2.364  -0.235 C26 EIU 17 
EIU C27 C18 C 0 1 N N N N N N 6.140 28.102 -1.352 -6.049 -1.533 0.676  C27 EIU 18 
EIU C28 C19 C 0 1 N N N N N N 5.651 28.490 -0.016 -4.726 -1.576 0.064  C28 EIU 19 
EIU C3  C20 C 0 1 N N N N N N 2.960 26.534 8.192  4.346  0.735  -1.725 C3  EIU 20 
EIU C30 C21 C 0 1 N N S N N N 3.962 28.979 -1.654 -5.754 0.468  -0.393 C30 EIU 21 
EIU C31 C22 C 0 1 N N N N N N 4.340 29.088 -0.173 -4.542 -0.386 -0.683 C31 EIU 22 
EIU C34 C23 C 0 1 N N N N N N 2.935 26.101 1.208  -1.482 3.636  0.171  C34 EIU 23 
EIU C4  C24 C 0 1 N N R N N N 3.244 27.162 9.567  5.262  -0.429 -1.337 C4  EIU 24 
EIU C5  C25 C 0 1 N N S N N N 4.734 27.589 9.519  4.500  -1.321 -0.351 C5  EIU 25 
EIU C6  C26 C 0 1 N N N N N N 3.101 26.145 10.718 6.510  0.095  -0.622 C6  EIU 26 
EIU C7  C27 C 0 1 N N R N N N 4.409 26.326 11.491 6.452  -0.377 0.833  C7  EIU 27 
EIU C8  C28 C 0 1 N N S N N N 5.504 26.634 10.454 5.135  -1.133 1.029  C8  EIU 28 
EIU C9  C29 C 0 1 N N N N N N 4.786 25.176 12.441 6.502  0.831  1.772  C9  EIU 29 
EIU N23 N1  N 0 1 N N N N N N 2.040 26.349 0.240  -2.632 4.310  -0.112 N23 EIU 30 
EIU N29 N2  N 0 1 N N N N N N 5.160 28.395 -2.227 -6.659 -0.366 0.409  N29 EIU 31 
EIU O22 O1  O 0 1 N N N N N N 7.643 27.901 1.071  -3.979 -3.626 1.019  O22 EIU 32 
EIU O32 O2  O 0 1 N N N N N N 7.222 27.586 -1.620 -6.535 -2.432 1.339  O32 EIU 33 
EIU O33 O3  O 0 1 N N N N N N 3.635 29.615 0.673  -3.605 -0.110 -1.405 O33 EIU 34 
EIU O35 O4  O 0 1 N N N N N N 3.919 25.375 1.027  -1.513 2.609  0.816  O35 EIU 35 
EIU O36 O5  O 0 1 N N N N N N 7.220 28.692 8.357  2.901  -3.067 -1.263 O36 EIU 36 
EIU H1  H1  H 0 1 N N N N N N 3.365 28.403 7.189  2.205  0.464  -1.827 H1  EIU 37 
EIU H2  H2  H 0 1 N N N N N N 5.366 23.095 12.488 8.024  1.841  0.631  H2  EIU 38 
EIU H3  H3  H 0 1 N N N N N N 4.233 23.525 11.162 7.903  2.370  2.326  H3  EIU 39 
EIU H4  H4  H 0 1 N N N N N N 5.961 24.005 11.057 8.650  0.803  1.934  H4  EIU 40 
EIU H5  H5  H 0 1 N N N N N N 7.250 26.513 11.719 6.089  -3.064 1.030  H5  EIU 41 
EIU H6  H6  H 0 1 N N N N N N 7.450 27.551 10.266 5.860  -2.357 2.647  H6  EIU 42 
EIU H7  H7  H 0 1 N N N N N N 6.481 28.135 11.661 4.471  -3.044 1.771  H7  EIU 43 
EIU H8  H8  H 0 1 N N N N N N 5.528 29.605 7.506  1.846  -1.456 -2.013 H8  EIU 44 
EIU H9  H9  H 0 1 N N N N N N 7.369 27.617 5.992  1.017  -2.066 0.868  H9  EIU 45 
EIU H10 H10 H 0 1 N N N N N N 5.146 29.506 5.068  -0.254 -2.640 -1.856 H10 EIU 46 
EIU H11 H11 H 0 1 N N N N N N 3.652 25.738 5.977  2.393  1.205  0.885  H11 EIU 47 
EIU H12 H12 H 0 1 N N N N N N 5.012 26.852 5.610  3.576  2.244  0.055  H12 EIU 48 
EIU H13 H13 H 0 1 N N N N N N 2.526 28.185 4.802  1.247  2.390  -1.636 H13 EIU 49 
EIU H14 H14 H 0 1 N N N N N N 7.459 27.975 3.558  -1.290 -3.036 1.035  H14 EIU 50 
EIU H15 H15 H 0 1 N N N N N N 4.915 29.176 2.515  -2.633 -2.232 -1.607 H15 EIU 51 
EIU H16 H16 H 0 1 N N N N N N 4.247 26.089 3.452  1.279  3.425  1.214  H16 EIU 52 
EIU H17 H17 H 0 1 N N N N N N 5.693 26.574 7.881  2.708  -0.728 0.699  H17 EIU 53 
EIU H18 H18 H 0 1 N N N N N N 2.440 27.874 2.246  -0.048 5.209  0.025  H18 EIU 54 
EIU H19 H19 H 0 1 N N N N N N 1.571 26.400 2.794  -0.167 4.177  -1.419 H19 EIU 55 
EIU H20 H20 H 0 1 N N N N N N 2.214 28.479 -2.811 -5.115 1.421  1.429  H20 EIU 56 
EIU H21 H21 H 0 1 N N N N N N 2.014 28.295 -1.036 -6.177 2.421  0.410  H21 EIU 57 
EIU H22 H22 H 0 1 N N N N N N 1.166 25.738 -1.558 -4.715 4.394  0.185  H22 EIU 58 
EIU H23 H23 H 0 1 N N N N N N 2.604 24.795 -1.040 -3.799 3.610  1.495  H23 EIU 59 
EIU H24 H24 H 0 1 N N N N N N 2.917 26.343 -3.042 -3.251 1.728  -0.081 H24 EIU 60 
EIU H25 H25 H 0 1 N N N N N N 4.100 26.517 -1.701 -4.296 2.493  -1.303 H25 EIU 61 
EIU H26 H26 H 0 1 N N N N N N 1.894 26.606 7.930  4.230  0.768  -2.808 H26 EIU 62 
EIU H27 H27 H 0 1 N N N N N N 3.276 25.481 8.159  4.772  1.673  -1.370 H27 EIU 63 
EIU H28 H28 H 0 1 N N N N N N 3.804 29.990 -2.058 -6.243 0.759  -1.321 H28 EIU 64 
EIU H29 H29 H 0 1 N N N N N N 2.597 28.035 9.738  5.542  -1.003 -2.220 H29 EIU 65 
EIU H30 H30 H 0 1 N N N N N N 4.833 28.622 9.883  4.552  -2.364 -0.652 H30 EIU 66 
EIU H31 H31 H 0 1 N N N N N N 2.231 26.380 11.349 7.404  -0.301 -1.103 H31 EIU 67 
EIU H32 H32 H 0 1 N N N N N N 3.007 25.119 10.332 6.524  1.184  -0.656 H32 EIU 68 
EIU H33 H33 H 0 1 N N N N N N 4.294 27.227 12.111 7.293  -1.039 1.040  H33 EIU 69 
EIU H34 H34 H 0 1 N N N N N N 5.767 25.715 9.909  4.467  -0.555 1.668  H34 EIU 70 
EIU H35 H35 H 0 1 N N N N N N 5.670 25.483 13.020 6.345  0.499  2.798  H35 EIU 71 
EIU H36 H36 H 0 1 N N N N N N 3.942 25.004 13.125 5.720  1.538  1.495  H36 EIU 72 
EIU H37 H37 H 0 1 N N N N N N 1.255 26.932 0.450  -2.629 5.129  -0.632 H37 EIU 73 
EIU H38 H38 H 0 1 N N N N N N 5.252 28.222 -3.208 -7.551 -0.115 0.698  H38 EIU 74 
EIU H39 H39 H 0 1 N N N N N N 7.848 27.677 0.171  -3.260 -4.272 1.035  H39 EIU 75 
EIU H40 H40 H 0 1 N N N N N N 6.952 28.904 9.243  2.402  -3.760 -1.717 H40 EIU 76 
# 
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 
EIU N29 C30 SING N N 1  
EIU N29 C27 SING N N 2  
EIU C26 C24 SING N N 3  
EIU C26 C25 SING N N 4  
EIU C24 C30 SING N N 5  
EIU C30 C31 SING N N 6  
EIU O32 C27 DOUB N N 7  
EIU C27 C28 SING N N 8  
EIU C25 N23 SING N N 9  
EIU C31 C28 SING N N 10 
EIU C31 O33 DOUB N N 11 
EIU C28 C21 DOUB N Z 12 
EIU N23 C34 SING N N 13 
EIU O35 C34 DOUB N N 14 
EIU O22 C21 SING N N 15 
EIU C21 C18 SING N N 16 
EIU C34 C20 SING N N 17 
EIU C18 C17 DOUB N E 18 
EIU C20 C19 SING N N 19 
EIU C19 C16 DOUB N E 20 
EIU C17 C14 SING N N 21 
EIU C16 C15 SING N N 22 
EIU C14 C13 DOUB N E 23 
EIU C15 C1  SING N N 24 
EIU C13 C12 SING N N 25 
EIU C1  C2  SING N N 26 
EIU C1  C3  SING N N 27 
EIU C12 C2  SING N N 28 
EIU C12 O36 SING N N 29 
EIU C2  C5  SING N N 30 
EIU C3  C4  SING N N 31 
EIU C5  C4  SING N N 32 
EIU C5  C8  SING N N 33 
EIU C4  C6  SING N N 34 
EIU C8  C11 SING N N 35 
EIU C8  C7  SING N N 36 
EIU C6  C7  SING N N 37 
EIU C7  C9  SING N N 38 
EIU C10 C9  SING N N 39 
EIU C1  H1  SING N N 40 
EIU C10 H2  SING N N 41 
EIU C10 H3  SING N N 42 
EIU C10 H4  SING N N 43 
EIU C11 H5  SING N N 44 
EIU C11 H6  SING N N 45 
EIU C11 H7  SING N N 46 
EIU C12 H8  SING N N 47 
EIU C13 H9  SING N N 48 
EIU C14 H10 SING N N 49 
EIU C15 H11 SING N N 50 
EIU C15 H12 SING N N 51 
EIU C16 H13 SING N N 52 
EIU C17 H14 SING N N 53 
EIU C18 H15 SING N N 54 
EIU C19 H16 SING N N 55 
EIU C2  H17 SING N N 56 
EIU C20 H18 SING N N 57 
EIU C20 H19 SING N N 58 
EIU C24 H20 SING N N 59 
EIU C24 H21 SING N N 60 
EIU C25 H22 SING N N 61 
EIU C25 H23 SING N N 62 
EIU C26 H24 SING N N 63 
EIU C26 H25 SING N N 64 
EIU C3  H26 SING N N 65 
EIU C3  H27 SING N N 66 
EIU C30 H28 SING N N 67 
EIU C4  H29 SING N N 68 
EIU C5  H30 SING N N 69 
EIU C6  H31 SING N N 70 
EIU C6  H32 SING N N 71 
EIU C7  H33 SING N N 72 
EIU C8  H34 SING N N 73 
EIU C9  H35 SING N N 74 
EIU C9  H36 SING N N 75 
EIU N23 H37 SING N N 76 
EIU N29 H38 SING N N 77 
EIU O22 H39 SING N N 78 
EIU O36 H40 SING N N 79 
# 
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 
EIU InChI            InChI                1.06  "InChI=1S/C29H40N2O5/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/h4-7,11-12,17-22,25-26,32-33H,3,8-10,13-16H2,1-2H3,(H,30,34)(H,31,36)/b7-4+,11-5+,12-6+,27-23-/t17-,18+,19-,20+,21-,22-,25+,26-/m0/s1" 
EIU InChIKey         InChI                1.06  UNMSMRGQUYVPSQ-MINDFHNRSA-N                                                                                                                                                                                                                                                 
EIU SMILES_CANONICAL CACTVS               3.385 "CC[C@@H]1C[C@@H]2C[C@@H]3C/C=C/CC(=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"                                                                                                                                                                  
EIU SMILES           CACTVS               3.385 "CC[CH]1C[CH]2C[CH]3CC=CCC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC=C[CH](O)[CH]3[CH]2[CH]1C)C4=O"                                                                                                                                                                                     
EIU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1C[C@@H]2C[C@@H]3C/C=C/CC(=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"                                                                                                                                                              
EIU SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1CC2CC3CC=CCC(=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 
EIU "Create component" 2023-06-15 PDBC 
EIU "Initial release"  2023-11-15 RCSB 
# 
