data_A1IKJ
# 
_chem_comp.id                                    A1IKJ 
_chem_comp.name                                  "2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H36 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-12 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        516.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKJ 
_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        9GEJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IKJ C10 C1  C 0 1 Y N N N N N -45.282 -26.031 -58.178 -2.495 -0.810 -0.329 C10 A1IKJ 1  
A1IKJ C11 C2  C 0 1 Y N N N N N -46.459 -25.958 -57.388 -1.777 0.374  -0.188 C11 A1IKJ 2  
A1IKJ C12 C3  C 0 1 Y N N N N N -47.766 -26.248 -57.835 -2.456 1.581  -0.016 C12 A1IKJ 3  
A1IKJ C13 C4  C 0 1 Y N N N N N -47.844 -26.619 -59.185 -3.855 1.596  0.011  C13 A1IKJ 4  
A1IKJ C14 C5  C 0 1 N N N N N N -48.942 -26.109 -56.874 -1.702 2.824  0.136  C14 A1IKJ 5  
A1IKJ C17 C6  C 0 1 N N N N N N -50.360 -24.818 -55.130 0.201  3.105  -1.325 C17 A1IKJ 6  
A1IKJ C18 C7  C 0 1 N N N N N N -51.161 -23.539 -55.436 1.094  4.339  -1.371 C18 A1IKJ 7  
A1IKJ C20 C8  C 0 1 N N S N N N -49.256 -22.345 -55.856 1.891  3.473  0.743  C20 A1IKJ 8  
A1IKJ C21 C9  C 0 1 N N N N N N -48.356 -23.637 -55.989 0.504  2.984  1.188  C21 A1IKJ 9  
A1IKJ C22 C10 C 0 1 N N N N N N -48.651 -21.081 -56.534 2.611  2.343  0.005  C22 A1IKJ 10 
A1IKJ C24 C11 C 0 1 Y N N N N N -46.249 -20.592 -57.004 4.643  1.149  0.324  C24 A1IKJ 11 
A1IKJ C25 C12 C 0 1 Y N N N N N -46.392 -19.273 -56.564 5.948  1.048  0.785  C25 A1IKJ 12 
A1IKJ C26 C13 C 0 1 Y N N N N N -45.238 -18.500 -56.318 6.588  -0.174 0.777  C26 A1IKJ 13 
A1IKJ C27 C14 C 0 1 Y N N N N N -43.914 -18.962 -56.485 5.941  -1.310 0.313  C27 A1IKJ 14 
A1IKJ C28 C15 C 0 1 Y N N N N N -43.737 -20.308 -56.930 4.641  -1.208 -0.165 C28 A1IKJ 15 
A1IKJ C29 C16 C 0 1 Y N N N N N -44.931 -21.083 -57.171 3.995  0.024  -0.156 C29 A1IKJ 16 
A1IKJ C31 C17 C 0 1 N N N N N N -41.198 -20.044 -56.754 4.380  -3.558 -0.001 C31 A1IKJ 17 
A1IKJ C32 C18 C 0 1 N N N N N N -41.378 -18.520 -56.814 5.878  -3.766 -0.239 C32 A1IKJ 18 
A1IKJ C33 C19 C 0 1 N N N N N N -42.711 -18.065 -56.204 6.680  -2.617 0.351  C33 A1IKJ 19 
A1IKJ C34 C20 C 0 1 N N N N N N -42.163 -22.293 -57.224 2.549  -2.148 -0.828 C34 A1IKJ 20 
A1IKJ C02 C21 C 0 1 N N N N N N -45.938 -27.896 -62.146 -6.817 -0.499 0.163  C02 A1IKJ 21 
A1IKJ C04 C22 C 0 1 N N N N N N -44.702 -28.576 -61.685 -6.611 -1.719 0.987  C04 A1IKJ 22 
A1IKJ C05 C23 C 0 1 N N R N N N -43.680 -27.555 -61.194 -5.247 -2.358 0.817  C05 A1IKJ 23 
A1IKJ C06 C24 C 0 1 N N N N N N -43.014 -26.975 -62.497 -5.401 -3.880 0.842  C06 A1IKJ 24 
A1IKJ C08 C25 C 0 1 Y N N N N N -45.400 -26.424 -59.527 -3.895 -0.787 -0.300 C08 A1IKJ 25 
A1IKJ C09 C26 C 0 1 Y N N N N N -46.693 -26.716 -60.035 -4.576 0.419  -0.129 C09 A1IKJ 26 
A1IKJ C35 C27 C 0 1 N N N N N N -41.923 -23.027 -55.876 1.757  -3.151 0.011  C35 A1IKJ 27 
A1IKJ C36 C28 C 0 1 N N N N N N -42.329 -24.524 -55.785 0.362  -3.337 -0.593 C36 A1IKJ 28 
A1IKJ C37 C29 C 0 1 N N N N N N -43.658 -24.897 -56.464 -0.432 -2.068 -0.431 C37 A1IKJ 29 
A1IKJ C38 C30 C 0 1 N N N N N N -43.954 -25.687 -57.520 -1.758 -2.082 -0.498 C38 A1IKJ 30 
A1IKJ N01 N1  N 0 1 N N N N N N -46.794 -27.100 -61.402 -5.959 0.458  -0.093 N01 A1IKJ 31 
A1IKJ N07 N2  N 0 1 N N N N N N -44.272 -26.499 -60.357 -4.620 -1.964 -0.443 N07 A1IKJ 32 
A1IKJ N16 N3  N 0 1 N N S N N N -49.213 -24.906 -56.053 -0.387 2.962  0.023  N16 A1IKJ 33 
A1IKJ N30 N4  N 0 1 N N R N N N -42.421 -20.832 -57.113 3.974  -2.320 -0.651 N30 A1IKJ 34 
A1IKJ O03 O1  O 0 1 N N N N N N -46.252 -28.054 -63.346 -7.916 -0.374 -0.336 O03 A1IKJ 35 
A1IKJ O15 O2  O 0 1 N N N N N N -49.767 -27.039 -56.763 -2.340 3.827  0.390  O15 A1IKJ 36 
A1IKJ O19 O3  O 0 1 N N N N N N -50.497 -22.683 -56.316 1.736  4.591  -0.130 O19 A1IKJ 37 
A1IKJ O23 O4  O 0 1 N N N N N N -47.427 -21.321 -57.221 3.997  2.345  0.353  O23 A1IKJ 38 
A1IKJ H1  H1  H 0 1 N N N N N N -46.345 -25.655 -56.358 -0.697 0.358  -0.212 H1  A1IKJ 39 
A1IKJ H2  H2  H 0 1 N N N N N N -48.814 -26.842 -59.603 -4.377 2.532  0.141  H2  A1IKJ 40 
A1IKJ H3  H3  H 0 1 N N N N N N -51.007 -25.698 -55.263 -0.597 3.209  -2.060 H3  A1IKJ 41 
A1IKJ H4  H4  H 0 1 N N N N N N -49.995 -24.784 -54.093 0.795  2.221  -1.557 H4  A1IKJ 42 
A1IKJ H5  H5  H 0 1 N N N N N N -51.341 -23.003 -54.493 1.855  4.196  -2.138 H5  A1IKJ 43 
A1IKJ H6  H6  H 0 1 N N N N N N -52.124 -23.826 -55.884 0.486  5.205  -1.635 H6  A1IKJ 44 
A1IKJ H7  H7  H 0 1 N N N N N N -49.321 -22.123 -54.781 2.466  3.764  1.620  H7  A1IKJ 45 
A1IKJ H8  H8  H 0 1 N N N N N N -47.687 -23.699 -55.118 0.587  1.980  1.604  H8  A1IKJ 46 
A1IKJ H9  H9  H 0 1 N N N N N N -47.756 -23.563 -56.908 0.104  3.660  1.944  H9  A1IKJ 47 
A1IKJ H10 H10 H 0 1 N N N N N N -48.468 -20.325 -55.756 2.168  1.387  0.286  H10 A1IKJ 48 
A1IKJ H11 H11 H 0 1 N N N N N N -49.383 -20.693 -57.257 2.507  2.488  -1.070 H11 A1IKJ 49 
A1IKJ H12 H12 H 0 1 N N N N N N -47.375 -18.851 -56.414 6.463  1.925  1.148  H12 A1IKJ 50 
A1IKJ H13 H13 H 0 1 N N N N N N -45.377 -17.484 -55.978 7.604  -0.247 1.136  H13 A1IKJ 51 
A1IKJ H14 H14 H 0 1 N N N N N N -44.811 -22.105 -57.500 2.984  0.103  -0.525 H14 A1IKJ 52 
A1IKJ H15 H15 H 0 1 N N N N N N -40.904 -20.315 -55.729 3.822  -4.394 -0.424 H15 A1IKJ 53 
A1IKJ H16 H16 H 0 1 N N N N N N -40.394 -20.322 -57.451 4.185  -3.492 1.069  H16 A1IKJ 54 
A1IKJ H17 H17 H 0 1 N N N N N N -40.555 -18.045 -56.260 6.190  -4.700 0.229  H17 A1IKJ 55 
A1IKJ H18 H18 H 0 1 N N N N N N -41.344 -18.201 -57.866 6.067  -3.823 -1.311 H18 A1IKJ 56 
A1IKJ H19 H19 H 0 1 N N N N N N -42.580 -18.008 -55.113 7.609  -2.513 -0.210 H19 A1IKJ 57 
A1IKJ H20 H20 H 0 1 N N N N N N -42.938 -17.064 -56.599 6.922  -2.854 1.387  H20 A1IKJ 58 
A1IKJ H21 H21 H 0 1 N N N N N N -43.033 -22.756 -57.713 2.300  -2.288 -1.880 H21 A1IKJ 59 
A1IKJ H22 H22 H 0 1 N N N N N N -41.271 -22.434 -57.852 2.272  -1.136 -0.530 H22 A1IKJ 60 
A1IKJ H23 H23 H 0 1 N N N N N N -44.952 -29.262 -60.862 -6.741 -1.454 2.036  H23 A1IKJ 61 
A1IKJ H24 H24 H 0 1 N N N N N N -44.270 -29.147 -62.520 -7.373 -2.451 0.719  H24 A1IKJ 62 
A1IKJ H25 H25 H 0 1 N N N N N N -42.904 -28.083 -60.620 -4.606 -2.055 1.646  H25 A1IKJ 63 
A1IKJ H26 H26 H 0 1 N N N N N N -42.259 -26.225 -62.221 -6.056 -4.192 0.029  H26 A1IKJ 64 
A1IKJ H27 H27 H 0 1 N N N N N N -42.533 -27.791 -63.057 -4.424 -4.347 0.721  H27 A1IKJ 65 
A1IKJ H28 H28 H 0 1 N N N N N N -43.785 -26.504 -63.125 -5.834 -4.186 1.795  H28 A1IKJ 66 
A1IKJ H29 H29 H 0 1 N N N N N N -40.847 -22.965 -55.655 2.279  -4.108 0.021  H29 A1IKJ 67 
A1IKJ H30 H30 H 0 1 N N N N N N -42.488 -22.486 -55.103 1.664  -2.778 1.031  H30 A1IKJ 68 
A1IKJ H31 H31 H 0 1 N N N N N N -42.407 -24.789 -54.720 0.454  -3.574 -1.653 H31 A1IKJ 69 
A1IKJ H32 H32 H 0 1 N N N N N N -41.531 -25.120 -56.253 -0.149 -4.152 -0.082 H32 A1IKJ 70 
A1IKJ H33 H33 H 0 1 N N N N N N -44.523 -24.438 -56.008 0.083  -1.133 -0.255 H33 A1IKJ 71 
A1IKJ H34 H34 H 0 1 N N N N N N -43.096 -26.157 -57.978 -2.288 -3.002 -0.677 H34 A1IKJ 72 
A1IKJ H35 H35 H 0 1 N N N N N N -47.591 -26.747 -61.892 -6.352 1.323  -0.287 H35 A1IKJ 73 
A1IKJ H36 H36 H 0 1 N N N N N N -43.523 -26.256 -59.740 -4.039 -2.705 -0.806 H36 A1IKJ 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 
A1IKJ O03 C02 DOUB N N 1  
A1IKJ C06 C05 SING N N 2  
A1IKJ C02 C04 SING N N 3  
A1IKJ C02 N01 SING N N 4  
A1IKJ C04 C05 SING N N 5  
A1IKJ N01 C09 SING N N 6  
A1IKJ C05 N07 SING N N 7  
A1IKJ N07 C08 SING N N 8  
A1IKJ C09 C08 DOUB Y N 9  
A1IKJ C09 C13 SING Y N 10 
A1IKJ C08 C10 SING Y N 11 
A1IKJ C13 C12 DOUB Y N 12 
A1IKJ C10 C38 SING N N 13 
A1IKJ C10 C11 DOUB Y N 14 
A1IKJ C12 C11 SING Y N 15 
A1IKJ C12 C14 SING N N 16 
A1IKJ C38 C37 DOUB N E 17 
A1IKJ C34 N30 SING N N 18 
A1IKJ C34 C35 SING N N 19 
A1IKJ O23 C24 SING N N 20 
A1IKJ O23 C22 SING N N 21 
A1IKJ C29 C24 DOUB Y N 22 
A1IKJ C29 C28 SING Y N 23 
A1IKJ N30 C28 SING N N 24 
A1IKJ N30 C31 SING N N 25 
A1IKJ C24 C25 SING Y N 26 
A1IKJ C28 C27 DOUB Y N 27 
A1IKJ C14 O15 DOUB N N 28 
A1IKJ C14 N16 SING N N 29 
A1IKJ C32 C31 SING N N 30 
A1IKJ C32 C33 SING N N 31 
A1IKJ C25 C26 DOUB Y N 32 
A1IKJ C22 C20 SING N N 33 
A1IKJ C27 C26 SING Y N 34 
A1IKJ C27 C33 SING N N 35 
A1IKJ C37 C36 SING N N 36 
A1IKJ O19 C20 SING N N 37 
A1IKJ O19 C18 SING N N 38 
A1IKJ N16 C21 SING N N 39 
A1IKJ N16 C17 SING N N 40 
A1IKJ C21 C20 SING N N 41 
A1IKJ C35 C36 SING N N 42 
A1IKJ C18 C17 SING N N 43 
A1IKJ C11 H1  SING N N 44 
A1IKJ C13 H2  SING N N 45 
A1IKJ C17 H3  SING N N 46 
A1IKJ C17 H4  SING N N 47 
A1IKJ C18 H5  SING N N 48 
A1IKJ C18 H6  SING N N 49 
A1IKJ C20 H7  SING N N 50 
A1IKJ C21 H8  SING N N 51 
A1IKJ C21 H9  SING N N 52 
A1IKJ C22 H10 SING N N 53 
A1IKJ C22 H11 SING N N 54 
A1IKJ C25 H12 SING N N 55 
A1IKJ C26 H13 SING N N 56 
A1IKJ C29 H14 SING N N 57 
A1IKJ C31 H15 SING N N 58 
A1IKJ C31 H16 SING N N 59 
A1IKJ C32 H17 SING N N 60 
A1IKJ C32 H18 SING N N 61 
A1IKJ C33 H19 SING N N 62 
A1IKJ C33 H20 SING N N 63 
A1IKJ C34 H21 SING N N 64 
A1IKJ C34 H22 SING N N 65 
A1IKJ C04 H23 SING N N 66 
A1IKJ C04 H24 SING N N 67 
A1IKJ C05 H25 SING N N 68 
A1IKJ C06 H26 SING N N 69 
A1IKJ C06 H27 SING N N 70 
A1IKJ C06 H28 SING N N 71 
A1IKJ C35 H29 SING N N 72 
A1IKJ C35 H30 SING N N 73 
A1IKJ C36 H31 SING N N 74 
A1IKJ C36 H32 SING N N 75 
A1IKJ C37 H33 SING N N 76 
A1IKJ C38 H34 SING N N 77 
A1IKJ N01 H35 SING N N 78 
A1IKJ N07 H36 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 
A1IKJ InChI            InChI                1.06  "InChI=1S/C30H36N4O4/c1-20-14-28(35)32-26-16-23-15-22(29(26)31-20)6-3-2-4-10-33-11-5-7-21-8-9-24(17-27(21)33)38-19-25-18-34(30(23)36)12-13-37-25/h3,6,8-9,15-17,20,25,31H,2,4-5,7,10-14,18-19H2,1H3,(H,32,35)/b6-3+/t20-,25+/m1/s1" 
A1IKJ InChIKey         InChI                1.06  WPYRAXHAMJSHGF-WDLGKARFSA-N                                                                                                                                                                                                         
A1IKJ SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CC(=O)Nc2cc3cc(\C=C\CCC[N@@]4CCCc5ccc(OC[C@@H]6C[N@](CCO6)C3=O)cc45)c2N1"                                                                                                                                                  
A1IKJ SMILES           CACTVS               3.385 "C[CH]1CC(=O)Nc2cc3cc(C=CCCC[N]4CCCc5ccc(OC[CH]6C[N](CCO6)C3=O)cc45)c2N1"                                                                                                                                                           
A1IKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCC[N@@]4CCCc5c4cc(cc5)OC[C@@H]6CN(C3=O)CCO6"                                                                                                                                                     
A1IKJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc(cc5)OCC6CN(C3=O)CCO6"                                                                                                                                                                     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKJ "Create component" 2024-08-12 PDBE 
A1IKJ "Initial release"  2025-08-20 RCSB 
# 
