data_A1I55
# 
_chem_comp.id                                    A1I55 
_chem_comp.name                                  "(2~{S},9~{S},12~{R})-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                     A1I55 
_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        9QDA 
_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 
A1I55 C4  C1  C 0 1 Y N N N N N -10.483 11.622 14.218 0.246  1.250  -1.008 C4  A1I55 1  
A1I55 C14 C2  C 0 1 N N N N N N -9.562  16.020 12.519 -0.826 -2.824 0.052  C14 A1I55 2  
A1I55 C5  C3  C 0 1 Y N N N N N -11.784 11.538 14.720 0.379  1.636  0.313  C5  A1I55 3  
A1I55 C6  C4  C 0 1 Y N N N N N -12.055 11.856 16.051 1.641  1.735  0.882  C6  A1I55 4  
A1I55 C11 C5  C 0 1 N N N N N N -10.930 15.389 15.563 2.753  -2.363 0.182  C11 A1I55 5  
A1I55 C7  C6  C 0 1 N N N N N N -14.434 11.759 15.834 0.570  2.364  2.909  C7  A1I55 6  
A1I55 C8  C7  C 0 1 Y N N N N N -11.011 12.169 16.916 2.771  1.462  0.119  C8  A1I55 7  
A1I55 C9  C8  C 0 1 N N N N N N -11.847 13.799 18.452 4.588  0.175  0.916  C9  A1I55 8  
A1I55 C10 C9  C 0 1 N N N N N N -10.984 14.919 17.967 3.597  -0.697 1.691  C10 A1I55 9  
A1I55 C12 C10 C 0 1 N N R N N N -10.123 16.468 14.883 1.515  -3.250 0.287  C12 A1I55 10 
A1I55 C13 C11 C 0 1 N N N N N N -8.751  16.816 15.438 1.733  -4.292 1.386  C13 A1I55 11 
A1I55 N1  N1  N 0 1 N N N N N N -10.295 13.641 11.840 -2.311 -0.939 -0.374 N1  A1I55 12 
A1I55 C3  C12 C 0 1 Y N N N N N -9.453  11.938 15.097 1.368  1.064  -1.796 C3  A1I55 13 
A1I55 C1  C13 C 0 1 N N N N N N -7.453  12.860 16.971 3.519  0.668  -3.383 C1  A1I55 14 
A1I55 O1  O1  O 0 1 N N N N N N -8.768  12.511 17.388 3.736  0.971  -2.003 O1  A1I55 15 
A1I55 C2  C14 C 0 1 Y N N N N N -9.703  12.165 16.441 2.632  1.164  -1.233 C2  A1I55 16 
A1I55 O2  O2  O 0 1 N N N N N N -13.283 11.881 16.657 1.773  2.098  2.185  O2  A1I55 17 
A1I55 O3  O3  O 0 1 N N N N N N -11.218 12.524 18.238 4.007  1.466  0.689  O3  A1I55 18 
A1I55 O4  O4  O 0 1 N N N N N N -11.491 15.622 16.834 2.532  -1.114 0.837  O4  A1I55 19 
A1I55 O5  O5  O 0 1 N N N N N N -10.023 15.622 13.691 0.343  -2.459 0.605  O5  A1I55 20 
A1I55 O6  O6  O 0 1 N N N N N N -9.102  17.100 12.348 -0.853 -3.710 -0.769 O6  A1I55 21 
A1I55 C15 C15 C 0 1 N N S N N N -9.682  14.943 11.445 -2.102 -2.135 0.449  C15 A1I55 22 
A1I55 C16 C16 C 0 1 N N N N N N -10.444 15.587 10.295 -3.295 -3.078 0.276  C16 A1I55 23 
A1I55 C17 C17 C 0 1 N N N N N N -11.915 15.827 10.698 -4.583 -2.309 0.587  C17 A1I55 24 
A1I55 C18 C18 C 0 1 N N N N N N -12.539 14.467 10.936 -4.742 -1.138 -0.384 C18 A1I55 25 
A1I55 C19 C19 C 0 1 N N N N N N -11.790 13.685 12.046 -3.562 -0.173 -0.231 C19 A1I55 26 
A1I55 C20 C20 C 0 1 N N N N N N -9.531  12.548 12.128 -1.350 -0.543 -1.218 C20 A1I55 27 
A1I55 O7  O7  O 0 1 N N N N N N -8.280  12.595 12.026 -0.639 -1.383 -1.727 O7  A1I55 28 
A1I55 C21 C21 C 0 1 N N S N N N -10.158 11.302 12.747 -1.120 0.909  -1.559 C21 A1I55 29 
A1I55 C22 C22 C 0 1 N N N N N N -9.247  10.057 12.519 -2.189 1.782  -0.897 C22 A1I55 30 
A1I55 C23 C23 C 0 1 N N N N N N -9.128  9.671  11.043 -1.775 3.252  -0.990 C23 A1I55 31 
A1I55 C24 C24 C 0 1 N N N N N N -8.185  8.489  10.824 -2.844 4.125  -0.328 C24 A1I55 32 
A1I55 C25 C25 C 0 1 N N N N N N -8.694  7.225  11.487 -2.988 3.728  1.143  C25 A1I55 33 
A1I55 C26 C26 C 0 1 N N N N N N -8.806  7.560  12.994 -3.401 2.258  1.235  C26 A1I55 34 
A1I55 C27 C27 C 0 1 N N N N N N -9.718  8.798  13.271 -2.333 1.385  0.574  C27 A1I55 35 
A1I55 H5  H1  H 0 1 N N N N N N -12.588 11.224 14.071 -0.499 1.861  0.901  H5  A1I55 36 
A1I55 H14 H2  H 0 1 N N N N N N -11.764 15.144 14.888 3.598  -2.869 0.648  H14 A1I55 37 
A1I55 H13 H3  H 0 1 N N N N N N -10.270 14.515 15.663 2.977  -2.183 -0.870 H13 A1I55 38 
A1I55 H7  H4  H 0 1 N N N N N N -15.338 11.796 16.459 -0.055 1.471  2.916  H7  A1I55 39 
A1I55 H8  H5  H 0 1 N N N N N N -14.456 12.586 15.109 0.816  2.643  3.934  H8  A1I55 40 
A1I55 H6  H6  H 0 1 N N N N N N -14.400 10.800 15.296 0.030  3.181  2.431  H6  A1I55 41 
A1I55 H10 H7  H 0 1 N N N N N N -12.033 13.930 19.528 5.505  0.285  1.494  H10 A1I55 42 
A1I55 H9  H8  H 0 1 N N N N N N -12.803 13.822 17.909 4.815  -0.296 -0.041 H9  A1I55 43 
A1I55 H12 H9  H 0 1 N N N N N N -10.002 14.502 17.699 4.115  -1.574 2.079  H12 A1I55 44 
A1I55 H11 H10 H 0 1 N N N N N N -10.864 15.639 18.790 3.187  -0.123 2.523  H11 A1I55 45 
A1I55 H15 H11 H 0 1 N N N N N N -10.725 17.371 14.704 1.356  -3.759 -0.664 H15 A1I55 46 
A1I55 H17 H12 H 0 1 N N N N N N -8.866  17.450 16.330 1.902  -3.786 2.337  H17 A1I55 47 
A1I55 H18 H13 H 0 1 N N N N N N -8.221  15.892 15.711 0.850  -4.927 1.464  H18 A1I55 48 
A1I55 H16 H14 H 0 1 N N N N N N -8.173  17.358 14.675 2.600  -4.903 1.139  H16 A1I55 49 
A1I55 H4  H15 H 0 1 N N N N N N -8.441  12.008 14.726 1.260  0.842  -2.847 H4  A1I55 50 
A1I55 H2  H16 H 0 1 N N N N N N -6.842  13.107 17.852 4.480  0.538  -3.882 H2  A1I55 51 
A1I55 H3  H17 H 0 1 N N N N N N -7.001  12.011 16.437 2.939  -0.251 -3.467 H3  A1I55 52 
A1I55 H1  H18 H 0 1 N N N N N N -7.500  13.732 16.302 2.974  1.487  -3.853 H1  A1I55 53 
A1I55 H19 H19 H 0 1 N N N N N N -8.665  14.733 11.082 -2.038 -1.834 1.500  H19 A1I55 54 
A1I55 H21 H20 H 0 1 N N N N N N -10.411 14.922 9.420  -3.327 -3.443 -0.751 H21 A1I55 55 
A1I55 H20 H21 H 0 1 N N N N N N -9.975  16.549 10.042 -3.198 -3.920 0.962  H20 A1I55 56 
A1I55 H22 H22 H 0 1 N N N N N N -11.961 16.429 11.617 -5.437 -2.978 0.490  H22 A1I55 57 
A1I55 H23 H23 H 0 1 N N N N N N -12.447 16.350 9.890  -4.539 -1.928 1.608  H23 A1I55 58 
A1I55 H24 H24 H 0 1 N N N N N N -13.587 14.603 11.240 -4.772 -1.517 -1.405 H24 A1I55 59 
A1I55 H25 H25 H 0 1 N N N N N N -12.500 13.887 10.002 -5.672 -0.611 -0.166 H25 A1I55 60 
A1I55 H26 H26 H 0 1 N N N N N N -11.995 14.168 13.013 -3.595 0.294  0.753  H26 A1I55 61 
A1I55 H27 H27 H 0 1 N N N N N N -12.171 12.653 12.064 -3.612 0.593  -1.006 H27 A1I55 62 
A1I55 H28 H28 H 0 1 N N N N N N -11.110 11.112 12.229 -1.136 1.049  -2.639 H28 A1I55 63 
A1I55 H29 H29 H 0 1 N N N N N N -8.241  10.310 12.885 -3.141 1.640  -1.407 H29 A1I55 64 
A1I55 H31 H30 H 0 1 N N N N N N -8.746  10.536 10.481 -0.823 3.395  -0.480 H31 A1I55 65 
A1I55 H30 H31 H 0 1 N N N N N N -10.126 9.401  10.667 -1.673 3.536  -2.037 H30 A1I55 66 
A1I55 H32 H32 H 0 1 N N N N N N -8.087  8.308  9.743  -2.549 5.173  -0.394 H32 A1I55 67 
A1I55 H33 H33 H 0 1 N N N N N N -7.200  8.738  11.245 -3.796 3.983  -0.838 H33 A1I55 68 
A1I55 H34 H34 H 0 1 N N N N N N -9.678  6.948  11.081 -2.035 3.871  1.652  H34 A1I55 69 
A1I55 H35 H35 H 0 1 N N N N N N -7.987  6.397  11.329 -3.749 4.350  1.614  H35 A1I55 70 
A1I55 H36 H36 H 0 1 N N N N N N -9.227  6.689  13.518 -3.504 1.975  2.283  H36 A1I55 71 
A1I55 H37 H37 H 0 1 N N N N N N -7.799  7.771  13.383 -4.354 2.115  0.725  H37 A1I55 72 
A1I55 H39 H38 H 0 1 N N N N N N -9.709  9.008  14.351 -2.627 0.338  0.640  H39 A1I55 73 
A1I55 H38 H39 H 0 1 N N N N N N -10.743 8.559  12.952 -1.380 1.528  1.084  H38 A1I55 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 
A1I55 C16 C17 SING N N 1  
A1I55 C16 C15 SING N N 2  
A1I55 C17 C18 SING N N 3  
A1I55 C24 C23 SING N N 4  
A1I55 C24 C25 SING N N 5  
A1I55 C18 C19 SING N N 6  
A1I55 C23 C22 SING N N 7  
A1I55 C15 N1  SING N N 8  
A1I55 C15 C14 SING N N 9  
A1I55 C25 C26 SING N N 10 
A1I55 N1  C19 SING N N 11 
A1I55 N1  C20 SING N N 12 
A1I55 O7  C20 DOUB N N 13 
A1I55 C20 C21 SING N N 14 
A1I55 O6  C14 DOUB N N 15 
A1I55 C14 O5  SING N N 16 
A1I55 C22 C21 SING N N 17 
A1I55 C22 C27 SING N N 18 
A1I55 C21 C4  SING N N 19 
A1I55 C26 C27 SING N N 20 
A1I55 O5  C12 SING N N 21 
A1I55 C4  C5  DOUB Y N 22 
A1I55 C4  C3  SING Y N 23 
A1I55 C5  C6  SING Y N 24 
A1I55 C12 C13 SING N N 25 
A1I55 C12 C11 SING N N 26 
A1I55 C3  C2  DOUB Y N 27 
A1I55 C11 O4  SING N N 28 
A1I55 C7  O2  SING N N 29 
A1I55 C6  O2  SING N N 30 
A1I55 C6  C8  DOUB Y N 31 
A1I55 C2  C8  SING Y N 32 
A1I55 C2  O1  SING N N 33 
A1I55 O4  C10 SING N N 34 
A1I55 C8  O3  SING N N 35 
A1I55 C1  O1  SING N N 36 
A1I55 C10 C9  SING N N 37 
A1I55 O3  C9  SING N N 38 
A1I55 C5  H5  SING N N 39 
A1I55 C11 H14 SING N N 40 
A1I55 C11 H13 SING N N 41 
A1I55 C7  H7  SING N N 42 
A1I55 C7  H8  SING N N 43 
A1I55 C7  H6  SING N N 44 
A1I55 C9  H10 SING N N 45 
A1I55 C9  H9  SING N N 46 
A1I55 C10 H12 SING N N 47 
A1I55 C10 H11 SING N N 48 
A1I55 C12 H15 SING N N 49 
A1I55 C13 H17 SING N N 50 
A1I55 C13 H18 SING N N 51 
A1I55 C13 H16 SING N N 52 
A1I55 C3  H4  SING N N 53 
A1I55 C1  H2  SING N N 54 
A1I55 C1  H3  SING N N 55 
A1I55 C1  H1  SING N N 56 
A1I55 C15 H19 SING N N 57 
A1I55 C16 H21 SING N N 58 
A1I55 C16 H20 SING N N 59 
A1I55 C17 H22 SING N N 60 
A1I55 C17 H23 SING N N 61 
A1I55 C18 H24 SING N N 62 
A1I55 C18 H25 SING N N 63 
A1I55 C19 H26 SING N N 64 
A1I55 C19 H27 SING N N 65 
A1I55 C21 H28 SING N N 66 
A1I55 C22 H29 SING N N 67 
A1I55 C23 H31 SING N N 68 
A1I55 C23 H30 SING N N 69 
A1I55 C24 H32 SING N N 70 
A1I55 C24 H33 SING N N 71 
A1I55 C25 H34 SING N N 72 
A1I55 C25 H35 SING N N 73 
A1I55 C26 H36 SING N N 74 
A1I55 C26 H37 SING N N 75 
A1I55 C27 H39 SING N N 76 
A1I55 C27 H38 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 
A1I55 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+/m1/s1" 
A1I55 InChIKey         InChI                1.06  WCYCYZCHLRIZQO-ZHRMCQFGSA-N                                                                                                                                                              
A1I55 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCOC[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                    
A1I55 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCOC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                         
A1I55 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"                                                                                                                  
A1I55 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COCCOc2c(cc(cc2OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)OC"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1I55 
_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-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 
A1I55 "Create component" 2025-03-12 PDBE 
A1I55 "Initial release"  2025-12-03 RCSB 
# 
