data_A1I54
# 
_chem_comp.id                                    A1I54 
_chem_comp.name                                  "(2~{S},9~{S},12~{S})-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                     A1I54 
_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        9QD9 
_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 
A1I54 C4  C1  C 0 1 Y N N N N N -5.499  -18.127 -19.749 -0.948 1.023  -0.511 C4  A1I54 1  
A1I54 C14 C2  C 0 1 N N N N N N -10.834 -15.406 -18.729 2.904  -1.676 -1.007 C14 A1I54 2  
A1I54 C5  C3  C 0 1 Y N N N N N -5.792  -19.354 -19.158 -0.565 1.811  0.558  C5  A1I54 3  
A1I54 C6  C4  C 0 1 Y N N N N N -5.806  -19.454 -17.772 0.709  2.361  0.593  C6  A1I54 4  
A1I54 C11 C5  C 0 1 N N N N N N -8.425  -16.941 -15.941 5.701  0.556  0.824  C11 A1I54 5  
A1I54 C7  C6  C 0 1 N N N N N N -6.863  -21.604 -17.725 0.138  3.311  2.697  C7  A1I54 6  
A1I54 C8  C7  C 0 1 Y N N N N N -5.495  -18.340 -16.983 1.590  2.133  -0.459 C8  A1I54 7  
A1I54 C9  C8  C 0 1 N N N N N N -6.795  -18.514 -14.899 3.676  2.001  0.640  C9  A1I54 8  
A1I54 C10 C9  C 0 1 N N N N N N -8.027  -18.375 -15.715 5.102  1.782  0.134  C10 A1I54 9  
A1I54 C12 C10 C 0 1 N N N N N N -8.588  -15.431 -17.606 3.950  -1.040 1.173  C12 A1I54 10 
A1I54 C13 C11 C 0 1 N N S N N N -9.373  -15.038 -18.829 3.144  -2.115 0.439  C13 A1I54 11 
A1I54 N1  N1  N 0 1 N N N N N N -7.530  -16.961 -21.893 -1.539 -2.087 0.141  N1  A1I54 12 
A1I54 C3  C12 C 0 1 Y N N N N N -5.144  -17.042 -18.958 -0.113 0.869  -1.599 C3  A1I54 13 
A1I54 C1  C13 C 0 1 N N N N N N -4.449  -14.860 -17.239 1.489  0.514  -3.748 C1  A1I54 14 
A1I54 O1  O1  O 0 1 N N N N N N -4.911  -16.095 -16.708 1.994  1.259  -2.637 O1  A1I54 15 
A1I54 C2  C14 C 0 1 Y N N N N N -5.215  -17.112 -17.575 1.163  1.419  -1.573 C2  A1I54 16 
A1I54 O2  O2  O 0 1 N N N N N N -6.109  -20.595 -17.060 1.095  3.119  1.654  O2  A1I54 17 
A1I54 O3  O3  O 0 1 N N N N N N -5.548  -18.435 -15.602 2.872  2.593  -0.387 O3  A1I54 18 
A1I54 O4  O4  O 0 1 N N N N N N -8.867  -16.780 -17.293 5.041  -0.622 0.351  O4  A1I54 19 
A1I54 O5  O5  O 0 1 N N N N N N -8.777  -15.687 -20.024 1.867  -2.296 1.110  O5  A1I54 20 
A1I54 C15 C15 C 0 1 N N N N N N -8.994  -15.088 -21.173 0.820  -2.601 0.330  C15 A1I54 21 
A1I54 O6  O6  O 0 1 N N N N N N -9.612  -14.083 -21.265 0.969  -2.704 -0.865 O6  A1I54 22 
A1I54 C16 C16 C 0 1 N N S N N N -8.317  -15.799 -22.348 -0.544 -2.815 0.937  C16 A1I54 23 
A1I54 C17 C17 C 0 1 N N N N N N -9.438  -16.177 -23.298 -0.881 -4.313 0.912  C17 A1I54 24 
A1I54 C18 C18 C 0 1 N N N N N N -10.300 -17.274 -22.747 -2.369 -4.460 0.572  C18 A1I54 25 
A1I54 C19 C19 C 0 1 N N N N N N -9.428  -18.465 -22.582 -2.601 -4.045 -0.882 C19 A1I54 26 
A1I54 C20 C20 C 0 1 N N N N N N -8.324  -18.155 -21.534 -2.007 -2.657 -1.129 C20 A1I54 27 
A1I54 C21 C21 C 0 1 N N N N N N -6.201  -16.810 -21.706 -1.968 -0.888 0.558  C21 A1I54 28 
A1I54 O7  O7  O 0 1 N N N N N N -5.638  -15.713 -21.768 -2.145 -0.700 1.743  O7  A1I54 29 
A1I54 C22 C22 C 0 1 N N S N N N -5.381  -17.999 -21.256 -2.235 0.233  -0.419 C22 A1I54 30 
A1I54 C23 C23 C 0 1 N N N N N N -3.897  -17.801 -21.661 -3.364 1.126  0.100  C23 A1I54 31 
A1I54 C24 C24 C 0 1 N N N N N N -2.971  -18.823 -21.035 -3.622 2.255  -0.899 C24 A1I54 32 
A1I54 C25 C25 C 0 1 N N N N N N -1.486  -18.826 -21.510 -4.752 3.148  -0.380 C25 A1I54 33 
A1I54 C26 C26 C 0 1 N N N N N N -1.444  -18.981 -23.026 -6.024 2.315  -0.212 C26 A1I54 34 
A1I54 C27 C27 C 0 1 N N N N N N -2.258  -17.915 -23.603 -5.766 1.185  0.787  C27 A1I54 35 
A1I54 C28 C28 C 0 1 N N N N N N -3.752  -17.871 -23.187 -4.637 0.293  0.268  C28 A1I54 36 
A1I54 H18 H1  H 0 1 N N N N N N -11.274 -14.925 -17.843 3.806  -1.206 -1.398 H18 A1I54 37 
A1I54 H19 H2  H 0 1 N N N N N N -11.361 -15.064 -19.632 2.655  -2.546 -1.614 H19 A1I54 38 
A1I54 H20 H3  H 0 1 N N N N N N -10.932 -16.498 -18.639 2.079  -0.964 -1.038 H20 A1I54 39 
A1I54 H5  H4  H 0 1 N N N N N N -6.006  -20.218 -19.770 -1.257 2.000  1.365  H5  A1I54 40 
A1I54 H14 H5  H 0 1 N N N N N N -7.560  -16.286 -15.757 6.765  0.493  0.595  H14 A1I54 41 
A1I54 H13 H6  H 0 1 N N N N N N -9.241  -16.673 -15.253 5.566  0.642  1.902  H13 A1I54 42 
A1I54 H7  H7  H 0 1 N N N N N N -7.029  -22.449 -17.041 -0.748 3.801  2.293  H7  A1I54 43 
A1I54 H8  H8  H 0 1 N N N N N N -7.833  -21.190 -18.038 -0.142 2.344  3.115  H8  A1I54 44 
A1I54 H6  H9  H 0 1 N N N N N N -6.310  -21.952 -18.610 0.572  3.933  3.480  H6  A1I54 45 
A1I54 H10 H10 H 0 1 N N N N N N -6.803  -17.715 -14.143 3.244  1.044  0.930  H10 A1I54 46 
A1I54 H9  H11 H 0 1 N N N N N N -6.835  -19.493 -14.398 3.701  2.664  1.505  H9  A1I54 47 
A1I54 H12 H12 H 0 1 N N N N N N -8.850  -18.890 -15.197 5.707  2.659  0.361  H12 A1I54 48 
A1I54 H11 H13 H 0 1 N N N N N N -7.855  -18.849 -16.693 5.084  1.620  -0.944 H11 A1I54 49 
A1I54 H16 H14 H 0 1 N N N N N N -7.513  -15.314 -17.805 3.307  -0.186 1.387  H16 A1I54 50 
A1I54 H15 H15 H 0 1 N N N N N N -8.877  -14.789 -16.761 4.335  -1.448 2.108  H15 A1I54 51 
A1I54 H17 H16 H 0 1 N N N N N N -9.300  -13.947 -18.950 3.697  -3.055 0.447  H17 A1I54 52 
A1I54 H4  H17 H 0 1 N N N N N N -4.807  -16.129 -19.427 -0.449 0.321  -2.467 H4  A1I54 53 
A1I54 H2  H18 H 0 1 N N N N N N -4.252  -14.157 -16.416 1.233  -0.494 -3.422 H2  A1I54 54 
A1I54 H3  H19 H 0 1 N N N N N N -3.522  -15.029 -17.807 0.600  1.006  -4.141 H3  A1I54 55 
A1I54 H1  H20 H 0 1 N N N N N N -5.215  -14.438 -17.906 2.250  0.462  -4.526 H1  A1I54 56 
A1I54 H21 H21 H 0 1 N N N N N N -7.651  -15.084 -22.853 -0.556 -2.459 1.959  H21 A1I54 57 
A1I54 H23 H22 H 0 1 N N N N N N -8.999  -16.515 -24.248 -0.279 -4.813 0.153  H23 A1I54 58 
A1I54 H22 H23 H 0 1 N N N N N N -10.064 -15.291 -23.478 -0.681 -4.752 1.889  H22 A1I54 59 
A1I54 H24 H24 H 0 1 N N N N N N -10.719 -16.974 -21.775 -2.672 -5.499 0.707  H24 A1I54 60 
A1I54 H25 H25 H 0 1 N N N N N N -11.119 -17.499 -23.446 -2.957 -3.821 1.231  H25 A1I54 61 
A1I54 H26 H26 H 0 1 N N N N N N -10.032 -19.317 -22.237 -2.123 -4.766 -1.545 H26 A1I54 62 
A1I54 H27 H27 H 0 1 N N N N N N -8.960  -18.713 -23.546 -3.671 -4.022 -1.086 H27 A1I54 63 
A1I54 H28 H28 H 0 1 N N N N N N -8.801  -17.982 -20.558 -2.770 -2.007 -1.559 H28 A1I54 64 
A1I54 H29 H29 H 0 1 N N N N N N -7.649  -19.021 -21.464 -1.169 -2.739 -1.821 H29 A1I54 65 
A1I54 H30 H30 H 0 1 N N N N N N -5.765  -18.913 -21.733 -2.496 -0.174 -1.396 H30 A1I54 66 
A1I54 H31 H31 H 0 1 N N N N N N -3.585  -16.799 -21.331 -3.079 1.550  1.063  H31 A1I54 67 
A1I54 H32 H32 H 0 1 N N N N N N -2.971  -18.647 -19.949 -2.716 2.849  -1.019 H32 A1I54 68 
A1I54 H33 H33 H 0 1 N N N N N N -3.387  -19.819 -21.245 -3.908 1.830  -1.861 H33 A1I54 69 
A1I54 H35 H34 H 0 1 N N N N N N -0.951  -19.664 -21.040 -4.466 3.572  0.582  H35 A1I54 70 
A1I54 H34 H35 H 0 1 N N N N N N -1.006  -17.878 -21.224 -4.935 3.952  -1.092 H34 A1I54 71 
A1I54 H37 H36 H 0 1 N N N N N N -1.851  -19.961 -23.314 -6.828 2.950  0.158  H37 A1I54 72 
A1I54 H36 H37 H 0 1 N N N N N N -0.407  -18.896 -23.383 -6.310 1.890  -1.174 H36 A1I54 73 
A1I54 H39 H38 H 0 1 N N N N N N -2.220  -18.023 -24.697 -5.480 1.610  1.750  H39 A1I54 74 
A1I54 H38 H39 H 0 1 N N N N N N -1.804  -16.956 -23.313 -6.672 0.592  0.907  H38 A1I54 75 
A1I54 H40 H40 H 0 1 N N N N N N -4.224  -16.984 -23.634 -4.923 -0.132 -0.694 H40 A1I54 76 
A1I54 H41 H41 H 0 1 N N N N N N -4.254  -18.778 -23.555 -4.453 -0.512 0.980  H41 A1I54 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 
A1I54 C27 C28 SING N N 1  
A1I54 C27 C26 SING N N 2  
A1I54 C17 C18 SING N N 3  
A1I54 C17 C16 SING N N 4  
A1I54 C28 C23 SING N N 5  
A1I54 C26 C25 SING N N 6  
A1I54 C18 C19 SING N N 7  
A1I54 C19 C20 SING N N 8  
A1I54 C16 N1  SING N N 9  
A1I54 C16 C15 SING N N 10 
A1I54 N1  C21 SING N N 11 
A1I54 N1  C20 SING N N 12 
A1I54 O7  C21 DOUB N N 13 
A1I54 C21 C22 SING N N 14 
A1I54 C23 C22 SING N N 15 
A1I54 C23 C24 SING N N 16 
A1I54 C25 C24 SING N N 17 
A1I54 O6  C15 DOUB N N 18 
A1I54 C22 C4  SING N N 19 
A1I54 C15 O5  SING N N 20 
A1I54 O5  C13 SING N N 21 
A1I54 C4  C5  DOUB Y N 22 
A1I54 C4  C3  SING Y N 23 
A1I54 C5  C6  SING Y N 24 
A1I54 C3  C2  DOUB Y N 25 
A1I54 C13 C14 SING N N 26 
A1I54 C13 C12 SING N N 27 
A1I54 C6  O2  SING N N 28 
A1I54 C6  C8  DOUB Y N 29 
A1I54 C7  O2  SING N N 30 
A1I54 C12 O4  SING N N 31 
A1I54 C2  C8  SING Y N 32 
A1I54 C2  O1  SING N N 33 
A1I54 O4  C11 SING N N 34 
A1I54 C1  O1  SING N N 35 
A1I54 C8  O3  SING N N 36 
A1I54 C11 C10 SING N N 37 
A1I54 C10 C9  SING N N 38 
A1I54 O3  C9  SING N N 39 
A1I54 C14 H18 SING N N 40 
A1I54 C14 H19 SING N N 41 
A1I54 C14 H20 SING N N 42 
A1I54 C5  H5  SING N N 43 
A1I54 C11 H14 SING N N 44 
A1I54 C11 H13 SING N N 45 
A1I54 C7  H7  SING N N 46 
A1I54 C7  H8  SING N N 47 
A1I54 C7  H6  SING N N 48 
A1I54 C9  H10 SING N N 49 
A1I54 C9  H9  SING N N 50 
A1I54 C10 H12 SING N N 51 
A1I54 C10 H11 SING N N 52 
A1I54 C12 H16 SING N N 53 
A1I54 C12 H15 SING N N 54 
A1I54 C13 H17 SING N N 55 
A1I54 C3  H4  SING N N 56 
A1I54 C1  H2  SING N N 57 
A1I54 C1  H3  SING N N 58 
A1I54 C1  H1  SING N N 59 
A1I54 C16 H21 SING N N 60 
A1I54 C17 H23 SING N N 61 
A1I54 C17 H22 SING N N 62 
A1I54 C18 H24 SING N N 63 
A1I54 C18 H25 SING N N 64 
A1I54 C19 H26 SING N N 65 
A1I54 C19 H27 SING N N 66 
A1I54 C20 H28 SING N N 67 
A1I54 C20 H29 SING N N 68 
A1I54 C22 H30 SING N N 69 
A1I54 C23 H31 SING N N 70 
A1I54 C24 H32 SING N N 71 
A1I54 C24 H33 SING N N 72 
A1I54 C25 H35 SING N N 73 
A1I54 C25 H34 SING N N 74 
A1I54 C26 H37 SING N N 75 
A1I54 C26 H36 SING N N 76 
A1I54 C27 H39 SING N N 77 
A1I54 C27 H38 SING N N 78 
A1I54 C28 H40 SING N N 79 
A1I54 C28 H41 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 
A1I54 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-/m0/s1" 
A1I54 InChIKey         InChI                1.06  GOWQAYJSFBHTMX-JTJYXVOQSA-N                                                                                                                                                                 
A1I54 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCCOC[C@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                       
A1I54 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCCOC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                           
A1I54 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"                                                                                                                     
A1I54 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COCCCOc2c(cc(cc2OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)OC"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I54 
_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-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 
A1I54 "Create component" 2025-03-12 PDBE 
A1I54 "Initial release"  2025-12-03 RCSB 
# 
