data_A1I5Y
# 
_chem_comp.id                                    A1I5Y 
_chem_comp.name                                  "(2~{S},9~{S},12~{R})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H41 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-12 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        503.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5Y 
_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        9QDB 
_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 
A1I5Y C4  C1  C 0 1 Y N N N N N -10.475 11.644 14.067 -0.980 1.026  -0.465 C4  A1I5Y 1  
A1I5Y C14 C2  C 0 1 N N N N N N -8.910  16.565 15.312 4.016  -3.390 0.303  C14 A1I5Y 2  
A1I5Y C5  C3  C 0 1 Y N N N N N -11.733 11.430 14.590 -0.615 1.772  0.641  C5  A1I5Y 3  
A1I5Y C6  C4  C 0 1 Y N N N N N -11.982 11.654 15.927 0.593  2.456  0.646  C6  A1I5Y 4  
A1I5Y C11 C5  C 0 1 N N N N N N -12.662 15.258 17.331 5.433  0.895  0.671  C11 A1I5Y 5  
A1I5Y C7  C6  C 0 1 N N N N N N -14.374 11.356 15.739 0.024  3.223  2.824  C7  A1I5Y 6  
A1I5Y C8  C7  C 0 1 Y N N N N N -10.939 12.031 16.774 1.437  2.383  -0.457 C8  A1I5Y 7  
A1I5Y C9  C8  C 0 1 N N N N N N -12.024 13.239 18.624 3.540  2.537  0.603  C9  A1I5Y 8  
A1I5Y C10 C9  C 0 1 N N N N N N -11.689 14.638 18.312 4.875  2.137  -0.019 C10 A1I5Y 9  
A1I5Y C12 C10 C 0 1 N N N N N N -11.283 15.476 15.287 4.041  -1.015 1.075  C12 A1I5Y 10 
A1I5Y C13 C11 C 0 1 N N R N N N -10.266 16.391 14.647 3.230  -2.076 0.325  C13 A1I5Y 11 
A1I5Y N1  N1  N 0 1 N N N N N N -10.373 13.709 11.677 -1.454 -2.136 0.022  N1  A1I5Y 12 
A1I5Y C3  C12 C 0 1 Y N N N N N -9.429  12.004 14.914 -0.172 0.991  -1.588 C3  A1I5Y 13 
A1I5Y C1  C13 C 0 1 N N N N N N -7.384  12.781 16.753 1.378  0.869  -3.800 C1  A1I5Y 14 
A1I5Y O1  O1  O 0 1 N N N N N N -8.716  12.569 17.184 1.846  1.624  -2.681 O1  A1I5Y 15 
A1I5Y C2  C14 C 0 1 Y N N N N N -9.653  12.166 16.266 1.042  1.666  -1.584 C2  A1I5Y 16 
A1I5Y O2  O2  O 0 1 N N N N N N -13.204 11.572 16.522 0.945  3.196  1.731  O2  A1I5Y 17 
A1I5Y O3  O3  O 0 1 N N N N N N -11.081 12.287 18.126 2.650  3.011  -0.424 O3  A1I5Y 18 
A1I5Y O4  O4  O 0 1 N N N N N N -11.816 16.036 16.466 4.830  -0.285 0.135  O4  A1I5Y 19 
A1I5Y O5  O5  O 0 1 N N N N N N -10.108 15.551 13.476 1.957  -2.284 0.994  O5  A1I5Y 20 
A1I5Y C15 C15 C 0 1 N N N N N N -9.563  15.981 12.361 0.911  -2.600 0.212  C15 A1I5Y 21 
A1I5Y O6  O6  O 0 1 N N N N N N -9.040  17.030 12.268 1.053  -2.675 -0.986 O6  A1I5Y 22 
A1I5Y C16 C16 C 0 1 N N S N N N -9.750  14.985 11.222 -0.445 -2.861 0.817  C16 A1I5Y 23 
A1I5Y C17 C17 C 0 1 N N N N N N -10.578 15.667 10.142 -0.744 -4.361 0.763  C17 A1I5Y 24 
A1I5Y C18 C18 C 0 1 N N N N N N -12.040 15.795 10.536 -2.216 -4.551 0.379  C18 A1I5Y 25 
A1I5Y C19 C19 C 0 1 N N N N N N -12.574 14.405 10.687 -2.424 -4.103 -1.066 C19 A1I5Y 26 
A1I5Y C20 C20 C 0 1 N N N N N N -11.848 13.672 11.853 -1.885 -2.684 -1.259 C20 A1I5Y 27 
A1I5Y C21 C21 C 0 1 N N N N N N -9.587  12.659 12.011 -1.898 -0.966 0.491  C21 A1I5Y 28 
A1I5Y O7  O7  O 0 1 N N N N N N -8.344  12.744 11.913 -2.036 -0.825 1.691  O7  A1I5Y 29 
A1I5Y C22 C22 C 0 1 N N S N N N -10.193 11.378 12.588 -2.243 0.190  -0.418 C22 A1I5Y 30 
A1I5Y C23 C23 C 0 1 N N N N N N -9.225  10.171 12.339 -3.409 0.996  0.149  C23 A1I5Y 31 
A1I5Y C24 C24 C 0 1 N N N N N N -9.244  9.697  10.881 -4.636 0.091  0.285  C24 A1I5Y 32 
A1I5Y C25 C25 C 0 1 N N N N N N -8.301  8.531  10.637 -5.804 0.899  0.853  C25 A1I5Y 33 
A1I5Y C26 C26 C 0 1 N N N N N N -8.793  7.349  11.440 -6.128 2.060  -0.089 C26 A1I5Y 34 
A1I5Y C27 C27 C 0 1 N N N N N N -8.789  7.701  12.922 -4.901 2.964  -0.224 C27 A1I5Y 35 
A1I5Y C28 C28 C 0 1 N N N N N N -9.562  8.989  13.255 -3.733 2.157  -0.793 C28 A1I5Y 36 
A1I5Y H18 H1  H 0 1 N N N N N N -9.017  17.201 16.203 4.196  -3.723 1.325  H18 A1I5Y 37 
A1I5Y H19 H2  H 0 1 N N N N N N -8.519  15.581 15.609 3.442  -4.148 -0.230 H19 A1I5Y 38 
A1I5Y H20 H3  H 0 1 N N N N N N -8.213  17.039 14.605 4.969  -3.234 -0.202 H20 A1I5Y 39 
A1I5Y H5  H4  H 0 1 N N N N N N -12.529 11.084 13.947 -1.254 1.824  1.510  H5  A1I5Y 40 
A1I5Y H14 H5  H 0 1 N N N N N N -13.389 15.899 17.850 6.512  0.851  0.514  H14 A1I5Y 41 
A1I5Y H13 H6  H 0 1 N N N N N N -13.197 14.482 16.764 5.229  0.953  1.740  H13 A1I5Y 42 
A1I5Y H7  H7  H 0 1 N N N N N N -15.255 11.320 16.397 -0.928 3.631  2.486  H7  A1I5Y 43 
A1I5Y H8  H8  H 0 1 N N N N N N -14.489 12.178 15.017 -0.127 2.210  3.197  H8  A1I5Y 44 
A1I5Y H6  H9  H 0 1 N N N N N N -14.282 10.403 15.198 0.425  3.848  3.622  H6  A1I5Y 45 
A1I5Y H9  H10 H 0 1 N N N N N N -13.007 13.013 18.185 3.095  1.669  1.094  H9  A1I5Y 46 
A1I5Y H10 H11 H 0 1 N N N N N N -12.077 13.132 19.718 3.701  3.325  1.339  H10 A1I5Y 47 
A1I5Y H12 H12 H 0 1 N N N N N N -10.679 14.671 17.877 5.585  2.958  0.094  H12 A1I5Y 48 
A1I5Y H11 H13 H 0 1 N N N N N N -11.706 15.222 19.244 4.734  1.927  -1.079 H11 A1I5Y 49 
A1I5Y H16 H14 H 0 1 N N N N N N -12.102 15.298 14.574 3.363  -0.336 1.591  H16 A1I5Y 50 
A1I5Y H15 H15 H 0 1 N N N N N N -10.798 14.520 15.534 4.694  -1.501 1.799  H15 A1I5Y 51 
A1I5Y H17 H16 H 0 1 N N N N N N -10.711 17.366 14.399 3.057  -1.740 -0.697 H17 A1I5Y 52 
A1I5Y H4  H17 H 0 1 N N N N N N -8.439  12.157 14.511 -0.484 0.441  -2.463 H4  A1I5Y 53 
A1I5Y H2  H18 H 0 1 N N N N N N -6.768  13.098 17.607 1.235  -0.170 -3.503 H2  A1I5Y 54 
A1I5Y H3  H19 H 0 1 N N N N N N -6.980  11.846 16.337 0.431  1.282  -4.146 H3  A1I5Y 55 
A1I5Y H1  H20 H 0 1 N N N N N N -7.369  13.563 15.980 2.112  0.919  -4.604 H1  A1I5Y 56 
A1I5Y H21 H21 H 0 1 N N N N N N -8.759  14.759 10.801 -0.466 -2.515 1.842  H21 A1I5Y 57 
A1I5Y H23 H22 H 0 1 N N N N N N -10.511 15.075 9.217  -0.107 -4.838 0.018  H23 A1I5Y 58 
A1I5Y H22 H23 H 0 1 N N N N N N -10.169 16.673 9.964  -0.560 -4.808 1.741  H22 A1I5Y 59 
A1I5Y H24 H24 H 0 1 N N N N N N -12.129 16.340 11.488 -2.483 -5.604 0.476  H24 A1I5Y 60 
A1I5Y H25 H25 H 0 1 N N N N N N -12.597 16.331 9.753  -2.845 -3.955 1.040  H25 A1I5Y 61 
A1I5Y H26 H26 H 0 1 N N N N N N -13.652 14.452 10.902 -1.896 -4.783 -1.735 H26 A1I5Y 62 
A1I5Y H27 H27 H 0 1 N N N N N N -12.411 13.850 9.752  -3.489 -4.119 -1.300 H27 A1I5Y 63 
A1I5Y H28 H28 H 0 1 N N N N N N -12.108 14.163 12.802 -2.675 -2.059 -1.678 H28 A1I5Y 64 
A1I5Y H29 H29 H 0 1 N N N N N N -12.180 12.624 11.879 -1.044 -2.708 -1.951 H29 A1I5Y 65 
A1I5Y H30 H30 H 0 1 N N N N N N -11.144 11.172 12.075 -2.486 -0.171 -1.416 H30 A1I5Y 66 
A1I5Y H31 H31 H 0 1 N N N N N N -8.205  10.507 12.576 -3.137 1.388  1.129  H31 A1I5Y 67 
A1I5Y H33 H32 H 0 1 N N N N N N -8.945  10.534 10.234 -4.908 -0.301 -0.696 H33 A1I5Y 68 
A1I5Y H32 H33 H 0 1 N N N N N N -10.267 9.383  10.625 -4.405 -0.736 0.956  H32 A1I5Y 69 
A1I5Y H34 H34 H 0 1 N N N N N N -8.293  8.277  9.567  -6.678 0.255  0.949  H34 A1I5Y 70 
A1I5Y H35 H35 H 0 1 N N N N N N -7.284  8.801  10.957 -5.532 1.291  1.833  H35 A1I5Y 71 
A1I5Y H36 H36 H 0 1 N N N N N N -9.816  7.094  11.127 -6.400 1.668  -1.069 H36 A1I5Y 72 
A1I5Y H37 H37 H 0 1 N N N N N N -8.131  6.488  11.267 -6.961 2.635  0.316  H37 A1I5Y 73 
A1I5Y H38 H38 H 0 1 N N N N N N -9.246  6.869  13.478 -5.132 3.792  -0.895 H38 A1I5Y 74 
A1I5Y H39 H39 H 0 1 N N N N N N -7.745  7.829  13.245 -4.629 3.357  0.756  H39 A1I5Y 75 
A1I5Y H41 H40 H 0 1 N N N N N N -9.327  9.276  14.291 -2.859 2.801  -0.889 H41 A1I5Y 76 
A1I5Y H40 H41 H 0 1 N N N N N N -10.638 8.779  13.168 -4.005 1.765  -1.773 H40 A1I5Y 77 
# 
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 
A1I5Y C17 C18 SING N N 1  
A1I5Y C17 C16 SING N N 2  
A1I5Y C18 C19 SING N N 3  
A1I5Y C25 C24 SING N N 4  
A1I5Y C25 C26 SING N N 5  
A1I5Y C19 C20 SING N N 6  
A1I5Y C24 C23 SING N N 7  
A1I5Y C16 N1  SING N N 8  
A1I5Y C16 C15 SING N N 9  
A1I5Y C26 C27 SING N N 10 
A1I5Y N1  C20 SING N N 11 
A1I5Y N1  C21 SING N N 12 
A1I5Y O7  C21 DOUB N N 13 
A1I5Y C21 C22 SING N N 14 
A1I5Y O6  C15 DOUB N N 15 
A1I5Y C23 C22 SING N N 16 
A1I5Y C23 C28 SING N N 17 
A1I5Y C15 O5  SING N N 18 
A1I5Y C22 C4  SING N N 19 
A1I5Y C27 C28 SING N N 20 
A1I5Y O5  C13 SING N N 21 
A1I5Y C4  C5  DOUB Y N 22 
A1I5Y C4  C3  SING Y N 23 
A1I5Y C5  C6  SING Y N 24 
A1I5Y C13 C12 SING N N 25 
A1I5Y C13 C14 SING N N 26 
A1I5Y C3  C2  DOUB Y N 27 
A1I5Y C12 O4  SING N N 28 
A1I5Y C7  O2  SING N N 29 
A1I5Y C6  O2  SING N N 30 
A1I5Y C6  C8  DOUB Y N 31 
A1I5Y C2  C8  SING Y N 32 
A1I5Y C2  O1  SING N N 33 
A1I5Y O4  C11 SING N N 34 
A1I5Y C1  O1  SING N N 35 
A1I5Y C8  O3  SING N N 36 
A1I5Y C11 C10 SING N N 37 
A1I5Y O3  C9  SING N N 38 
A1I5Y C10 C9  SING N N 39 
A1I5Y C14 H18 SING N N 40 
A1I5Y C14 H19 SING N N 41 
A1I5Y C14 H20 SING N N 42 
A1I5Y C5  H5  SING N N 43 
A1I5Y C11 H14 SING N N 44 
A1I5Y C11 H13 SING N N 45 
A1I5Y C7  H7  SING N N 46 
A1I5Y C7  H8  SING N N 47 
A1I5Y C7  H6  SING N N 48 
A1I5Y C9  H9  SING N N 49 
A1I5Y C9  H10 SING N N 50 
A1I5Y C10 H12 SING N N 51 
A1I5Y C10 H11 SING N N 52 
A1I5Y C12 H16 SING N N 53 
A1I5Y C12 H15 SING N N 54 
A1I5Y C13 H17 SING N N 55 
A1I5Y C3  H4  SING N N 56 
A1I5Y C1  H2  SING N N 57 
A1I5Y C1  H3  SING N N 58 
A1I5Y C1  H1  SING N N 59 
A1I5Y C16 H21 SING N N 60 
A1I5Y C17 H23 SING N N 61 
A1I5Y C17 H22 SING N N 62 
A1I5Y C18 H24 SING N N 63 
A1I5Y C18 H25 SING N N 64 
A1I5Y C19 H26 SING N N 65 
A1I5Y C19 H27 SING N N 66 
A1I5Y C20 H28 SING N N 67 
A1I5Y C20 H29 SING N N 68 
A1I5Y C22 H30 SING N N 69 
A1I5Y C23 H31 SING N N 70 
A1I5Y C24 H33 SING N N 71 
A1I5Y C24 H32 SING N N 72 
A1I5Y C25 H34 SING N N 73 
A1I5Y C25 H35 SING N N 74 
A1I5Y C26 H36 SING N N 75 
A1I5Y C26 H37 SING N N 76 
A1I5Y C27 H38 SING N N 77 
A1I5Y C27 H39 SING N N 78 
A1I5Y C28 H41 SING N N 79 
A1I5Y C28 H40 SING N N 80 
# 
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 
A1I5Y InChI            InChI                1.06  "InChI=1S/C28H41NO7/c1-19-18-34-14-9-15-35-26-23(32-2)16-21(17-24(26)33-3)25(20-10-5-4-6-11-20)27(30)29-13-8-7-12-22(29)28(31)36-19/h16-17,19-20,22,25H,4-15,18H2,1-3H3/t19-,22+,25+/m1/s1" 
A1I5Y InChIKey         InChI                1.06  GOWQAYJSFBHTMX-WPWBMXPQSA-N                                                                                                                                                                 
A1I5Y SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCCOC[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                      
A1I5Y SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCCOC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                           
A1I5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1COCCCOc2c(cc(cc2OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)OC"                                                                                                                    
A1I5Y SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COCCCOc2c(cc(cc2OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)OC"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I5Y 
_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        "(2~{S},9~{S},12~{R})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-3,10-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I5Y "Create component" 2025-03-12 PDBE 
A1I5Y "Initial release"  2025-12-03 RCSB 
# 
