data_A1I53
# 
_chem_comp.id                                    A1I53 
_chem_comp.name                                  "(2~{S},9~{S},12~{S})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H39 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                        489.601 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I53 
_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        9QD8 
_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 
A1I53 C4  C1  C 0 1 Y N N N N N -18.504 -4.187 12.775 0.116  1.199  -0.894 C4  A1I53 1  
A1I53 C14 C2  C 0 1 N N N N N N -17.592 0.225  11.365 -0.500 -2.939 0.306  C14 A1I53 2  
A1I53 C5  C3  C 0 1 Y N N N N N -19.772 -4.227 13.360 0.256  1.645  0.406  C5  A1I53 3  
A1I53 C6  C4  C 0 1 Y N N N N N -19.898 -4.025 14.734 1.521  1.875  0.927  C6  A1I53 4  
A1I53 C11 C5  C 0 1 N N N N N N -17.878 -0.392 14.930 3.021  -2.219 0.344  C11 A1I53 5  
A1I53 C7  C6  C 0 1 N N N N N N -22.142 -4.837 14.931 0.462  2.487  2.967  C7  A1I53 6  
A1I53 C8  C7  C 0 1 Y N N N N N -18.770 -3.851 15.533 2.646  1.672  0.135  C8  A1I53 7  
A1I53 C9  C8  C 0 1 N N N N N N -18.865 -2.277 17.326 4.609  0.550  0.822  C9  A1I53 8  
A1I53 C10 C9  C 0 1 N N N N N N -19.596 -1.213 16.556 3.786  -0.400 1.694  C10 A1I53 9  
A1I53 C12 C10 C 0 1 N N S N N N -17.912 0.552  13.727 1.867  -3.199 0.531  C12 A1I53 10 
A1I53 C13 C11 C 0 1 N N N N N N -19.032 1.583  13.778 1.650  -3.970 -0.773 C13 A1I53 11 
A1I53 N1  N1  N 0 1 N N N N N N -18.556 -1.958 10.514 -2.176 -1.207 -0.092 N1  A1I53 12 
A1I53 C3  C12 C 0 1 Y N N N N N -17.366 -4.012 13.565 1.221  1.096  -1.716 C3  A1I53 13 
A1I53 C1  C13 C 0 1 N N N N N N -15.209 -3.287 15.359 3.344  0.863  -3.375 C1  A1I53 14 
A1I53 O1  O1  O 0 1 N N N N N N -16.476 -3.706 15.819 3.579  1.219  -2.011 O1  A1I53 15 
A1I53 C2  C14 C 0 1 Y N N N N N -17.506 -3.817 14.934 2.490  1.328  -1.205 C2  A1I53 16 
A1I53 O2  O2  O 0 1 N N N N N N -21.066 -4.037 15.429 1.661  2.299  2.211  O2  A1I53 17 
A1I53 O3  O3  O 0 1 N N N N N N -18.970 -3.674 16.898 3.893  1.783  0.668  O3  A1I53 18 
A1I53 O4  O4  O 0 1 N N N N N N -19.144 -0.934 15.216 2.710  -0.959 0.939  O4  A1I53 19 
A1I53 O5  O5  O 0 1 N N N N N N -18.020 -0.272 12.505 0.640  -2.515 0.885  O5  A1I53 20 
A1I53 O6  O6  O 0 1 N N N N N N -17.078 1.306  11.270 -0.463 -3.779 -0.561 O6  A1I53 21 
A1I53 C15 C15 C 0 1 N N S N N N -17.914 -0.687 10.176 -1.821 -2.362 0.742  C15 A1I53 22 
A1I53 C16 C16 C 0 1 N N N N N N -18.759 0.105  9.178  -2.926 -3.419 0.631  C16 A1I53 23 
A1I53 C17 C17 C 0 1 N N N N N N -20.154 0.343  9.679  -4.268 -2.771 0.980  C17 A1I53 24 
A1I53 C18 C18 C 0 1 N N N N N N -20.806 -0.983 9.876  -4.571 -1.633 0.005  C18 A1I53 25 
A1I53 C19 C19 C 0 1 N N N N N N -20.008 -1.874 10.828 -3.481 -0.561 0.089  C19 A1I53 26 
A1I53 C20 C20 C 0 1 N N N N N N -17.795 -3.060 10.771 -1.296 -0.754 -0.992 C20 A1I53 27 
A1I53 O7  O7  O 0 1 N N N N N N -16.577 -3.004 10.692 -0.531 -1.537 -1.515 O7  A1I53 28 
A1I53 C21 C21 C 0 1 N N S N N N -18.355 -4.377 11.272 -1.230 0.705  -1.374 C21 A1I53 29 
A1I53 C22 C22 C 0 1 N N N N N N -17.431 -5.569 10.898 -2.354 1.482  -0.684 C22 A1I53 30 
A1I53 C23 C23 C 0 1 N N N N N N -17.802 -6.813 11.666 -1.806 2.165  0.570  C23 A1I53 31 
A1I53 C24 C24 C 0 1 N N N N N N -17.008 -8.057 11.224 -2.929 2.941  1.260  C24 A1I53 32 
A1I53 C25 C25 C 0 1 N N N N N N -17.120 -8.307 9.734  -3.480 4.000  0.303  C25 A1I53 33 
A1I53 C26 C26 C 0 1 N N N N N N -16.746 -7.102 8.912  -4.028 3.317  -0.952 C26 A1I53 34 
A1I53 C27 C27 C 0 1 N N N N N N -17.416 -5.814 9.366  -2.904 2.541  -1.642 C27 A1I53 35 
A1I53 H5  H1  H 0 1 N N N N N N -20.646 -4.413 12.754 -0.619 1.815  1.016  H5  A1I53 36 
A1I53 H14 H2  H 0 1 N N N N N N -17.181 -1.215 14.715 3.918  -2.626 0.812  H14 A1I53 37 
A1I53 H13 H3  H 0 1 N N N N N N -17.525 0.167  15.809 3.204  -2.079 -0.721 H13 A1I53 38 
A1I53 H7  H4  H 0 1 N N N N N N -23.011 -4.741 15.599 -0.081 1.544  3.027  H7  A1I53 39 
A1I53 H8  H5  H 0 1 N N N N N N -22.416 -4.495 13.922 0.715  2.826  3.971  H8  A1I53 40 
A1I53 H6  H6  H 0 1 N N N N N N -21.827 -5.890 14.889 -0.162 3.235  2.477  H6  A1I53 41 
A1I53 H10 H7  H 0 1 N N N N N N -17.797 -2.014 17.302 5.570  0.744  1.299  H10 A1I53 42 
A1I53 H9  H8  H 0 1 N N N N N N -19.231 -2.231 18.362 4.772  0.099  -0.157 H9  A1I53 43 
A1I53 H12 H9  H 0 1 N N N N N N -19.520 -0.278 17.131 4.428  -1.203 2.057  H12 A1I53 44 
A1I53 H11 H10 H 0 1 N N N N N N -20.651 -1.519 16.491 3.381  0.149  2.544  H11 A1I53 45 
A1I53 H15 H11 H 0 1 N N N N N N -16.955 1.094  13.698 2.122  -3.903 1.323  H15 A1I53 46 
A1I53 H18 H12 H 0 1 N N N N N N -18.935 2.186  14.693 2.613  -4.293 -1.168 H18 A1I53 47 
A1I53 H16 H13 H 0 1 N N N N N N -18.966 2.240  12.898 1.025  -4.842 -0.579 H16 A1I53 48 
A1I53 H17 H14 H 0 1 N N N N N N -20.004 1.068  13.779 1.157  -3.324 -1.499 H17 A1I53 49 
A1I53 H4  H15 H 0 1 N N N N N N -16.384 -4.028 13.116 1.097  0.834  -2.757 H4  A1I53 50 
A1I53 H2  H16 H 0 1 N N N N N N -14.504 -3.255 16.203 4.294  0.811  -3.906 H2  A1I53 51 
A1I53 H3  H17 H 0 1 N N N N N N -14.841 -3.995 14.602 2.851  -0.108 -3.417 H3  A1I53 52 
A1I53 H1  H18 H 0 1 N N N N N N -15.294 -2.285 14.914 2.707  1.614  -3.842 H1  A1I53 53 
A1I53 H19 H19 H 0 1 N N N N N N -16.959 -0.915 9.679  -1.751 -2.052 1.788  H19 A1I53 54 
A1I53 H21 H20 H 0 1 N N N N N N -18.813 -0.458 8.234  -2.961 -3.805 -0.388 H21 A1I53 55 
A1I53 H20 H21 H 0 1 N N N N N N -18.277 1.077  8.998  -2.723 -4.234 1.325  H20 A1I53 56 
A1I53 H22 H22 H 0 1 N N N N N N -20.120 0.888  10.634 -5.058 -3.519 0.918  H22 A1I53 57 
A1I53 H23 H23 H 0 1 N N N N N N -20.720 0.931  8.942  -4.226 -2.375 1.995  H23 A1I53 58 
A1I53 H24 H24 H 0 1 N N N N N N -21.811 -0.826 10.294 -4.613 -2.028 -1.010 H24 A1I53 59 
A1I53 H25 H25 H 0 1 N N N N N N -20.888 -1.487 8.902  -5.535 -1.189 0.257  H25 A1I53 60 
A1I53 H26 H26 H 0 1 N N N N N N -20.118 -1.475 11.847 -3.517 -0.077 1.064  H26 A1I53 61 
A1I53 H27 H27 H 0 1 N N N N N N -20.429 -2.889 10.785 -3.634 0.179  -0.696 H27 A1I53 62 
A1I53 H28 H28 H 0 1 N N N N N N -19.347 -4.543 10.827 -1.306 0.814  -2.456 H28 A1I53 63 
A1I53 H29 H29 H 0 1 N N N N N N -16.408 -5.289 11.191 -3.152 0.794  -0.405 H29 A1I53 64 
A1I53 H30 H30 H 0 1 N N N N N N -17.608 -6.636 12.734 -1.413 1.411  1.253  H30 A1I53 65 
A1I53 H31 H31 H 0 1 N N N N N N -18.874 -7.010 11.516 -1.007 2.852  0.291  H31 A1I53 66 
A1I53 H33 H32 H 0 1 N N N N N N -17.397 -8.935 11.761 -3.727 2.254  1.540  H33 A1I53 67 
A1I53 H32 H33 H 0 1 N N N N N N -15.948 -7.910 11.480 -2.539 3.428  2.154  H32 A1I53 68 
A1I53 H35 H34 H 0 1 N N N N N N -18.159 -8.583 9.501  -4.280 4.553  0.794  H35 A1I53 69 
A1I53 H34 H35 H 0 1 N N N N N N -16.451 -9.138 9.465  -2.681 4.688  0.023  H34 A1I53 70 
A1I53 H37 H36 H 0 1 N N N N N N -17.034 -7.292 7.867  -4.826 2.630  -0.673 H37 A1I53 71 
A1I53 H36 H37 H 0 1 N N N N N N -15.656 -6.966 8.973  -4.420 4.071  -1.634 H36 A1I53 72 
A1I53 H38 H38 H 0 1 N N N N N N -16.887 -4.973 8.894  -2.106 3.228  -1.922 H38 A1I53 73 
A1I53 H39 H39 H 0 1 N N N N N N -18.459 -5.834 9.016  -3.295 2.054  -2.536 H39 A1I53 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 
A1I53 C26 C27 SING N N 1  
A1I53 C26 C25 SING N N 2  
A1I53 C16 C17 SING N N 3  
A1I53 C16 C15 SING N N 4  
A1I53 C27 C22 SING N N 5  
A1I53 C17 C18 SING N N 6  
A1I53 C25 C24 SING N N 7  
A1I53 C18 C19 SING N N 8  
A1I53 C15 N1  SING N N 9  
A1I53 C15 C14 SING N N 10 
A1I53 N1  C20 SING N N 11 
A1I53 N1  C19 SING N N 12 
A1I53 O7  C20 DOUB N N 13 
A1I53 C20 C21 SING N N 14 
A1I53 C22 C21 SING N N 15 
A1I53 C22 C23 SING N N 16 
A1I53 C24 C23 SING N N 17 
A1I53 O6  C14 DOUB N N 18 
A1I53 C21 C4  SING N N 19 
A1I53 C14 O5  SING N N 20 
A1I53 O5  C12 SING N N 21 
A1I53 C4  C5  DOUB Y N 22 
A1I53 C4  C3  SING Y N 23 
A1I53 C5  C6  SING Y N 24 
A1I53 C3  C2  DOUB Y N 25 
A1I53 C12 C13 SING N N 26 
A1I53 C12 C11 SING N N 27 
A1I53 C6  O2  SING N N 28 
A1I53 C6  C8  DOUB Y N 29 
A1I53 C11 O4  SING N N 30 
A1I53 C7  O2  SING N N 31 
A1I53 C2  C8  SING Y N 32 
A1I53 C2  O1  SING N N 33 
A1I53 O4  C10 SING N N 34 
A1I53 C1  O1  SING N N 35 
A1I53 C8  O3  SING N N 36 
A1I53 C10 C9  SING N N 37 
A1I53 O3  C9  SING N N 38 
A1I53 C5  H5  SING N N 39 
A1I53 C11 H14 SING N N 40 
A1I53 C11 H13 SING N N 41 
A1I53 C7  H7  SING N N 42 
A1I53 C7  H8  SING N N 43 
A1I53 C7  H6  SING N N 44 
A1I53 C9  H10 SING N N 45 
A1I53 C9  H9  SING N N 46 
A1I53 C10 H12 SING N N 47 
A1I53 C10 H11 SING N N 48 
A1I53 C12 H15 SING N N 49 
A1I53 C13 H18 SING N N 50 
A1I53 C13 H16 SING N N 51 
A1I53 C13 H17 SING N N 52 
A1I53 C3  H4  SING N N 53 
A1I53 C1  H2  SING N N 54 
A1I53 C1  H3  SING N N 55 
A1I53 C1  H1  SING N N 56 
A1I53 C15 H19 SING N N 57 
A1I53 C16 H21 SING N N 58 
A1I53 C16 H20 SING N N 59 
A1I53 C17 H22 SING N N 60 
A1I53 C17 H23 SING N N 61 
A1I53 C18 H24 SING N N 62 
A1I53 C18 H25 SING N N 63 
A1I53 C19 H26 SING N N 64 
A1I53 C19 H27 SING N N 65 
A1I53 C21 H28 SING N N 66 
A1I53 C22 H29 SING N N 67 
A1I53 C23 H30 SING N N 68 
A1I53 C23 H31 SING N N 69 
A1I53 C24 H33 SING N N 70 
A1I53 C24 H32 SING N N 71 
A1I53 C25 H35 SING N N 72 
A1I53 C25 H34 SING N N 73 
A1I53 C26 H37 SING N N 74 
A1I53 C26 H36 SING N N 75 
A1I53 C27 H38 SING N N 76 
A1I53 C27 H39 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 
A1I53 InChI            InChI                1.06  "InChI=1S/C27H39NO7/c1-18-17-33-13-14-34-25-22(31-2)15-20(16-23(25)32-3)24(19-9-5-4-6-10-19)26(29)28-12-8-7-11-21(28)27(30)35-18/h15-16,18-19,21,24H,4-14,17H2,1-3H3/t18-,21-,24-/m0/s1" 
A1I53 InChIKey         InChI                1.06  WCYCYZCHLRIZQO-XZOYJPPVSA-N                                                                                                                                                              
A1I53 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCOC[C@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                     
A1I53 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCOC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                         
A1I53 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1COCCOc2c(cc(cc2OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)OC"                                                                                                                   
A1I53 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COCCOc2c(cc(cc2OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)OC"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1I53 
_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~{S})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-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 
A1I53 "Create component" 2025-03-12 PDBE 
A1I53 "Initial release"  2025-12-03 RCSB 
# 
