data_A1IKL
# 
_chem_comp.id                                    A1IKL 
_chem_comp.name                                  "(R,E)-2-methyl-1,2,3,5,10,11,17,18,21,22-decahydro-4H,16H,20H-13,15-etheno-7,25-(metheno)[1,4]diazepino[2,3-h]pyrido[1,2-p][1]oxa[4,16]diazacyclononadecine-4,8(9H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 N4 O3" 
_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                        460.568 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKL 
_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        9GEU 
_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 
A1IKL C10 C1  C 0 1 Y N N N N N 23.675 -18.701 -17.595 3.442  1.711  -0.160 C10 A1IKL 1  
A1IKL C01 C2  C 0 1 N N N N N N 20.057 -16.426 -13.715 4.839  -1.231 1.893  C01 A1IKL 2  
A1IKL C02 C3  C 0 1 N N R N N N 20.664 -17.722 -14.248 5.324  -1.993 0.658  C02 A1IKL 3  
A1IKL C04 C4  C 0 1 N N N N N N 22.113 -17.903 -13.805 6.679  -1.445 0.227  C04 A1IKL 4  
A1IKL C05 C5  C 0 1 N N N N N N 23.037 -16.904 -14.469 6.555  -0.167 -0.526 C05 A1IKL 5  
A1IKL C08 C6  C 0 1 Y N N N N N 22.841 -18.044 -16.672 4.211  0.567  -0.325 C08 A1IKL 6  
A1IKL C11 C7  C 0 1 Y N N N N N 23.182 -19.704 -18.494 2.069  1.620  0.048  C11 A1IKL 7  
A1IKL N07 N1  N 0 1 N N N N N N 23.351 -17.066 -15.816 5.562  0.672  -0.579 N07 A1IKL 8  
A1IKL C09 C8  C 0 1 Y N N N N N 21.451 -18.370 -16.592 3.586  -0.686 -0.268 C09 A1IKL 9  
A1IKL C12 C9  C 0 1 Y N N N N N 21.833 -20.031 -18.424 1.446  0.370  0.114  C12 A1IKL 10 
A1IKL C13 C10 C 0 1 Y N N N N N 20.968 -19.336 -17.488 2.207  -0.786 -0.061 C13 A1IKL 11 
A1IKL C14 C11 C 0 1 N N N N N N 19.557 -19.771 -17.404 1.513  -2.094 -0.019 C14 A1IKL 12 
A1IKL C15 C12 C 0 1 N N N N N N 18.928 -19.863 -18.524 0.183  -2.064 -0.015 C15 A1IKL 13 
A1IKL C16 C13 C 0 1 N N N N N N 17.681 -20.214 -19.208 -0.630 -3.326 0.025  C16 A1IKL 14 
A1IKL C17 C14 C 0 1 N N N N N N 17.427 -21.627 -19.540 -2.080 -3.011 -0.347 C17 A1IKL 15 
A1IKL C18 C15 C 0 1 N N N N N N 16.947 -21.624 -20.988 -2.595 -1.869 0.530  C18 A1IKL 16 
A1IKL C20 C16 C 0 1 Y N N N N N 18.726 -23.388 -21.971 -4.526 -0.504 0.207  C20 A1IKL 17 
A1IKL C21 C17 C 0 1 Y N N N N N 18.844 -24.599 -22.705 -5.805 -0.294 -0.285 C21 A1IKL 18 
A1IKL C22 C18 C 0 1 N N N N N N 17.619 -25.339 -23.082 -6.751 -1.429 -0.566 C22 A1IKL 19 
A1IKL C23 C19 C 0 1 N N N N N N 16.388 -25.149 -22.251 -6.189 -2.762 -0.085 C23 A1IKL 20 
A1IKL C24 C20 C 0 1 N N N N N N 16.135 -23.675 -22.072 -4.679 -2.807 -0.339 C24 A1IKL 21 
A1IKL C25 C21 C 0 1 Y N N N N N 20.114 -25.114 -23.043 -6.245 0.997  -0.531 C25 A1IKL 22 
A1IKL C26 C22 C 0 1 Y N N N N N 21.311 -24.525 -22.751 -5.430 2.082  -0.285 C26 A1IKL 23 
A1IKL C27 C23 C 0 1 Y N N N N N 21.278 -23.310 -22.031 -4.151 1.883  0.220  C27 A1IKL 24 
A1IKL C28 C24 C 0 1 Y N N N N N 19.998 -22.791 -21.695 -3.703 0.593  0.458  C28 A1IKL 25 
A1IKL C30 C25 C 0 1 N N N N N N 23.693 -23.383 -21.549 -2.266 3.198  -0.458 C30 A1IKL 26 
A1IKL C31 C26 C 0 1 N N N N N N 24.660 -22.458 -20.795 -1.052 3.688  0.336  C31 A1IKL 27 
A1IKL C33 C27 C 0 1 N N N N N N 24.078 -20.380 -19.459 1.208  2.819  0.187  C33 A1IKL 28 
A1IKL N03 N2  N 0 1 N N N N N N 20.548 -17.800 -15.719 4.350  -1.834 -0.422 N03 A1IKL 29 
A1IKL N19 N3  N 0 1 N N S N N N 17.340 -22.897 -21.666 -4.040 -1.773 0.454  N19 A1IKL 30 
A1IKL N32 N4  N 0 1 N N N N N N 23.882 -21.663 -19.841 -0.106 2.566  0.483  N32 A1IKL 31 
A1IKL O06 O1  O 0 1 N N N N N N 23.530 -15.985 -13.824 7.524  0.138  -1.188 O06 A1IKL 32 
A1IKL O29 O2  O 0 1 N N N N N N 22.493 -22.684 -21.734 -3.344 2.941  0.484  O29 A1IKL 33 
A1IKL O34 O3  O 0 1 N N N N N N 25.065 -19.778 -19.898 1.638  3.948  0.048  O34 A1IKL 34 
A1IKL H1  H1  H 0 1 N N N N N N 24.723 -18.441 -17.628 3.915  2.682  -0.189 H1  A1IKL 35 
A1IKL H2  H2  H 0 1 N N N N N N 20.158 -16.396 -12.620 4.745  -0.172 1.653  H2  A1IKL 36 
A1IKL H3  H3  H 0 1 N N N N N N 20.584 -15.566 -14.155 3.870  -1.621 2.203  H3  A1IKL 37 
A1IKL H4  H4  H 0 1 N N N N N N 18.992 -16.381 -13.986 5.558  -1.357 2.703  H4  A1IKL 38 
A1IKL H5  H5  H 0 1 N N N N N N 20.085 -18.554 -13.820 5.423  -3.050 0.902  H5  A1IKL 39 
A1IKL H6  H6  H 0 1 N N N N N N 22.441 -18.920 -14.068 7.290  -1.276 1.113  H6  A1IKL 40 
A1IKL H7  H7  H 0 1 N N N N N N 22.170 -17.770 -12.715 7.172  -2.181 -0.408 H7  A1IKL 41 
A1IKL H8  H8  H 0 1 N N N N N N 24.005 -16.419 -16.208 5.830  1.562  -0.857 H8  A1IKL 42 
A1IKL H9  H9  H 0 1 N N N N N N 21.429 -20.801 -19.065 0.383  0.300  0.290  H9  A1IKL 43 
A1IKL H10 H10 H 0 1 N N N N N N 19.083 -19.998 -16.461 2.060  -3.015 -0.014 H10 A1IKL 44 
A1IKL H11 H11 H 0 1 N N N N N N 19.618 -19.543 -19.290 -0.315 -1.105 -0.048 H11 A1IKL 45 
A1IKL H12 H12 H 0 1 N N N N N N 17.661 -19.651 -20.153 -0.221 -4.045 -0.685 H12 A1IKL 46 
A1IKL H13 H13 H 0 1 N N N N N N 16.854 -19.879 -18.564 -0.596 -3.749 1.030  H13 A1IKL 47 
A1IKL H14 H14 H 0 1 N N N N N N 16.653 -22.044 -18.879 -2.131 -2.715 -1.395 H14 A1IKL 48 
A1IKL H15 H15 H 0 1 N N N N N N 18.350 -22.217 -19.442 -2.697 -3.896 -0.189 H15 A1IKL 49 
A1IKL H16 H16 H 0 1 N N N N N N 17.401 -20.774 -21.519 -2.301 -2.051 1.564  H16 A1IKL 50 
A1IKL H17 H17 H 0 1 N N N N N N 15.852 -21.525 -21.007 -2.155 -0.931 0.192  H17 A1IKL 51 
A1IKL H18 H18 H 0 1 N N N N N N 17.365 -25.045 -24.111 -7.696 -1.237 -0.059 H18 A1IKL 52 
A1IKL H19 H19 H 0 1 N N N N N N 17.866 -26.411 -23.057 -6.929 -1.485 -1.640 H19 A1IKL 53 
A1IKL H20 H20 H 0 1 N N N N N N 15.528 -25.611 -22.757 -6.381 -2.872 0.983  H20 A1IKL 54 
A1IKL H21 H21 H 0 1 N N N N N N 16.532 -25.620 -21.267 -6.672 -3.575 -0.626 H21 A1IKL 55 
A1IKL H22 H22 H 0 1 N N N N N N 15.767 -23.269 -23.026 -4.289 -3.783 -0.051 H22 A1IKL 56 
A1IKL H23 H23 H 0 1 N N N N N N 15.364 -23.548 -21.297 -4.481 -2.632 -1.396 H23 A1IKL 57 
A1IKL H24 H24 H 0 1 N N N N N N 20.141 -26.052 -23.577 -7.240 1.155  -0.921 H24 A1IKL 58 
A1IKL H25 H25 H 0 1 N N N N N N 22.246 -24.970 -23.058 -5.785 3.082  -0.484 H25 A1IKL 59 
A1IKL H26 H26 H 0 1 N N N N N N 19.983 -21.844 -21.176 -2.706 0.437  0.842  H26 A1IKL 60 
A1IKL H27 H27 H 0 1 N N N N N N 23.509 -24.294 -20.960 -2.561 3.962  -1.178 H27 A1IKL 61 
A1IKL H28 H28 H 0 1 N N N N N N 24.121 -23.658 -22.524 -2.007 2.281  -0.988 H28 A1IKL 62 
A1IKL H29 H29 H 0 1 N N N N N N 25.407 -23.060 -20.257 -0.573 4.509  -0.198 H29 A1IKL 63 
A1IKL H30 H30 H 0 1 N N N N N N 25.169 -21.792 -21.507 -1.371 4.025  1.322  H30 A1IKL 64 
A1IKL H31 H31 H 0 1 N N N N N N 20.460 -16.851 -16.022 3.763  -2.651 -0.501 H31 A1IKL 65 
A1IKL H32 H32 H 0 1 N N N N N N 23.105 -22.129 -19.417 -0.400 1.689  0.776  H32 A1IKL 66 
# 
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 
A1IKL C22 C21 SING N N 1  
A1IKL C22 C23 SING N N 2  
A1IKL C25 C26 DOUB Y N 3  
A1IKL C25 C21 SING Y N 4  
A1IKL C26 C27 SING Y N 5  
A1IKL C21 C20 DOUB Y N 6  
A1IKL C23 C24 SING N N 7  
A1IKL C24 N19 SING N N 8  
A1IKL C27 O29 SING N N 9  
A1IKL C27 C28 DOUB Y N 10 
A1IKL C20 C28 SING Y N 11 
A1IKL C20 N19 SING N N 12 
A1IKL O29 C30 SING N N 13 
A1IKL N19 C18 SING N N 14 
A1IKL C30 C31 SING N N 15 
A1IKL C18 C17 SING N N 16 
A1IKL C31 N32 SING N N 17 
A1IKL O34 C33 DOUB N N 18 
A1IKL N32 C33 SING N N 19 
A1IKL C17 C16 SING N N 20 
A1IKL C33 C11 SING N N 21 
A1IKL C16 C15 SING N N 22 
A1IKL C15 C14 DOUB N E 23 
A1IKL C11 C12 DOUB Y N 24 
A1IKL C11 C10 SING Y N 25 
A1IKL C12 C13 SING Y N 26 
A1IKL C10 C08 DOUB Y N 27 
A1IKL C13 C14 SING N N 28 
A1IKL C13 C09 DOUB Y N 29 
A1IKL C08 C09 SING Y N 30 
A1IKL C08 N07 SING N N 31 
A1IKL C09 N03 SING N N 32 
A1IKL N07 C05 SING N N 33 
A1IKL N03 C02 SING N N 34 
A1IKL C05 O06 DOUB N N 35 
A1IKL C05 C04 SING N N 36 
A1IKL C02 C04 SING N N 37 
A1IKL C02 C01 SING N N 38 
A1IKL C10 H1  SING N N 39 
A1IKL C01 H2  SING N N 40 
A1IKL C01 H3  SING N N 41 
A1IKL C01 H4  SING N N 42 
A1IKL C02 H5  SING N N 43 
A1IKL C04 H6  SING N N 44 
A1IKL C04 H7  SING N N 45 
A1IKL N07 H8  SING N N 46 
A1IKL C12 H9  SING N N 47 
A1IKL C14 H10 SING N N 48 
A1IKL C15 H11 SING N N 49 
A1IKL C16 H12 SING N N 50 
A1IKL C16 H13 SING N N 51 
A1IKL C17 H14 SING N N 52 
A1IKL C17 H15 SING N N 53 
A1IKL C18 H16 SING N N 54 
A1IKL C18 H17 SING N N 55 
A1IKL C22 H18 SING N N 56 
A1IKL C22 H19 SING N N 57 
A1IKL C23 H20 SING N N 58 
A1IKL C23 H21 SING N N 59 
A1IKL C24 H22 SING N N 60 
A1IKL C24 H23 SING N N 61 
A1IKL C25 H24 SING N N 62 
A1IKL C26 H25 SING N N 63 
A1IKL C28 H26 SING N N 64 
A1IKL C30 H27 SING N N 65 
A1IKL C30 H28 SING N N 66 
A1IKL C31 H29 SING N N 67 
A1IKL C31 H30 SING N N 68 
A1IKL N03 H31 SING N N 69 
A1IKL N32 H32 SING N N 70 
# 
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 
A1IKL InChI            InChI                1.06  "InChI=1S/C27H32N4O3/c1-18-14-25(32)30-23-16-21-15-20(26(23)29-18)6-3-2-4-11-31-12-5-7-19-8-9-22(17-24(19)31)34-13-10-28-27(21)33/h3,6,8-9,15-18,29H,2,4-5,7,10-14H2,1H3,(H,28,33)(H,30,32)/b6-3+/t18-/m1/s1" 
A1IKL InChIKey         InChI                1.06  PCIIZMBREXLKGH-HNSSHINMSA-N                                                                                                                                                                                   
A1IKL SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CC(=O)Nc2cc3cc(/C=C/CCC[N@]4CCCc5ccc(OCCNC3=O)cc45)c2N1"                                                                                                                                             
A1IKL SMILES           CACTVS               3.385 "C[CH]1CC(=O)Nc2cc3cc(C=CCCC[N]4CCCc5ccc(OCCNC3=O)cc45)c2N1"                                                                                                                                                  
A1IKL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCCN4CCCc5c4cc(cc5)OCCNC3=O"                                                                                                                                                
A1IKL SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc(cc5)OCCNC3=O"                                                                                                                                                       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKL "Create component" 2024-08-12 PDBE 
A1IKL "Initial release"  2025-08-20 RCSB 
# 
