data_A1IN9
# 
_chem_comp.id                                    A1IN9 
_chem_comp.name                                  "(2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H45 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-12 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        543.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN9 
_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        9GQC 
_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 
A1IN9 C4  C1  C 0 1 Y N N N N N -9.750  11.683 14.000 1.963  0.295  0.498  C4  A1IN9 1  
A1IN9 C14 C2  C 0 1 N N N N N N -11.815 16.750 14.884 -5.452 1.274  -0.079 C14 A1IN9 2  
A1IN9 C5  C3  C 0 1 Y N N N N N -10.980 11.484 14.605 1.055  1.242  0.067  C5  A1IN9 3  
A1IN9 C6  C4  C 0 1 Y N N N N N -11.140 11.663 15.973 1.471  2.539  -0.190 C6  A1IN9 4  
A1IN9 C11 C5  C 0 1 N N N N N N -14.850 13.748 15.819 -2.862 4.736  -0.184 C11 A1IN9 5  
A1IN9 C7  C6  C 0 1 Y N N N N N -10.061 11.961 16.782 2.806  2.886  -0.013 C7  A1IN9 6  
A1IN9 C8  C7  C 0 1 N N N N N N -10.667 13.216 18.768 3.172  5.080  0.832  C8  A1IN9 7  
A1IN9 C9  C8  C 0 1 N N N N N N -13.521 11.650 15.839 -0.756 3.389  -0.132 C9  A1IN9 8  
A1IN9 C10 C9  C 0 1 N N N N N N -14.320 12.618 16.651 -1.668 4.251  -1.008 C10 A1IN9 9  
A1IN9 C12 C10 C 0 1 N N N N N N -13.603 15.665 16.302 -4.889 3.564  -0.701 C12 A1IN9 10 
A1IN9 C13 C11 C 0 1 N N N N N N -12.339 16.438 16.079 -5.178 2.123  -1.037 C13 A1IN9 11 
A1IN9 N1  N1  N 0 1 N N N N N N -9.703  13.787 11.544 -0.388 -2.596 0.304  N1  A1IN9 12 
A1IN9 C3  C12 C 0 1 Y N N N N N -8.650  11.977 14.813 3.294  0.636  0.671  C3  A1IN9 13 
A1IN9 C1  C13 C 0 1 N N N N N N -6.494  12.452 16.573 5.906  1.231  1.034  C1  A1IN9 14 
A1IN9 O1  O1  O 0 1 N N N N N N -7.826  12.442 17.060 5.025  2.265  0.590  O1  A1IN9 15 
A1IN9 C2  C14 C 0 1 Y N N N N N -8.812  12.136 16.181 3.718  1.930  0.417  C2  A1IN9 16 
A1IN9 O2  O2  O 0 1 N N N N N N -10.211 12.023 18.163 3.218  4.159  -0.260 O2  A1IN9 17 
A1IN9 O3  O3  O 0 1 N N N N N N -12.326 11.478 16.627 0.584  3.476  -0.617 O3  A1IN9 18 
A1IN9 O4  O4  O 0 1 N N N N N N -13.790 14.555 15.363 -3.717 3.631  0.114  O4  A1IN9 19 
A1IN9 C15 C15 C 0 1 N N N N N N -10.440 17.390 14.587 -5.703 -0.177 -0.404 C15 A1IN9 20 
A1IN9 C16 C16 C 0 1 N N R N N N -9.227  16.470 14.533 -4.918 -1.056 0.572  C16 A1IN9 21 
A1IN9 C17 C17 C 0 1 N N N N N N -9.092  15.506 15.708 -5.883 -1.985 1.310  C17 A1IN9 22 
A1IN9 O5  O5  O 0 1 N N N N N N -9.319  15.566 13.384 -3.948 -1.850 -0.161 O5  A1IN9 23 
A1IN9 C18 C18 C 0 1 N N N N N N -8.841  15.994 12.239 -2.749 -2.032 0.414  C18 A1IN9 24 
A1IN9 O6  O6  O 0 1 N N N N N N -8.409  17.081 12.138 -2.504 -1.512 1.477  O6  A1IN9 25 
A1IN9 C19 C19 C 0 1 N N S N N N -9.039  15.016 11.080 -1.709 -2.883 -0.265 C19 A1IN9 26 
A1IN9 C20 C20 C 0 1 N N N N N N -9.907  15.741 10.056 -2.040 -4.365 -0.031 C20 A1IN9 27 
A1IN9 C21 C21 C 0 1 N N N N N N -11.265 16.062 10.647 -0.887 -5.221 -0.548 C21 A1IN9 28 
A1IN9 C22 C22 C 0 1 N N N N N N -11.976 14.714 10.851 0.421  -4.908 0.160  C22 A1IN9 29 
A1IN9 C23 C23 C 0 1 N N N N N N -11.186 13.837 11.823 0.336  -3.655 1.021  C23 A1IN9 30 
A1IN9 C24 C24 C 0 1 N N N N N N -8.987  12.714 11.896 0.166  -1.374 0.178  C24 A1IN9 31 
A1IN9 O7  O7  O 0 1 N N N N N N -7.778  12.730 11.816 -0.417 -0.494 -0.419 O7  A1IN9 32 
A1IN9 C25 C25 C 0 1 N N S N N N -9.628  11.507 12.497 1.519  -1.114 0.789  C25 A1IN9 33 
A1IN9 C26 C26 C 0 1 N N N N N N -8.757  10.263 12.205 2.536  -2.097 0.205  C26 A1IN9 34 
A1IN9 C27 C27 C 0 1 N N N N N N -8.698  9.972  10.702 3.942  -1.504 0.319  C27 A1IN9 35 
A1IN9 C28 C28 C 0 1 N N N N N N -7.919  8.699  10.378 4.958  -2.487 -0.265 C28 A1IN9 36 
A1IN9 C29 C29 C 0 1 N N N N N N -8.498  7.531  11.133 4.631  -2.744 -1.737 C29 A1IN9 37 
A1IN9 C30 C30 C 0 1 N N N N N N -8.487  7.776  12.636 3.225  -3.337 -1.851 C30 A1IN9 38 
A1IN9 C31 C31 C 0 1 N N N N N N -9.257  9.035  12.985 2.208  -2.354 -1.267 C31 A1IN9 39 
A1IN9 H18 H1  H 0 1 N N N N N N -12.429 16.527 14.024 -5.486 1.609  0.947  H18 A1IN9 40 
A1IN9 H5  H2  H 0 1 N N N N N N -11.827 11.185 14.005 0.019  0.971  -0.070 H5  A1IN9 41 
A1IN9 H14 H3  H 0 1 N N N N N N -15.535 14.357 16.427 -2.505 5.181  0.745  H14 A1IN9 42 
A1IN9 H13 H4  H 0 1 N N N N N N -15.393 13.339 14.954 -3.417 5.482  -0.753 H13 A1IN9 43 
A1IN9 H7  H5  H 0 1 N N N N N N -10.722 13.077 19.858 3.526  6.056  0.499  H7  A1IN9 44 
A1IN9 H8  H6  H 0 1 N N N N N N -9.968  14.034 18.538 2.146  5.168  1.189  H8  A1IN9 45 
A1IN9 H6  H7  H 0 1 N N N N N N -11.665 13.466 18.379 3.809  4.718  1.639  H6  A1IN9 46 
A1IN9 H9  H8  H 0 1 N N N N N N -13.285 12.065 14.848 -0.795 3.747  0.897  H9  A1IN9 47 
A1IN9 H10 H9  H 0 1 N N N N N N -14.057 10.697 15.719 -1.090 2.352  -0.169 H10 A1IN9 48 
A1IN9 H12 H10 H 0 1 N N N N N N -13.678 13.031 17.443 -2.025 3.661  -1.852 H12 A1IN9 49 
A1IN9 H11 H11 H 0 1 N N N N N N -15.167 12.085 17.106 -1.109 5.111  -1.378 H11 A1IN9 50 
A1IN9 H15 H12 H 0 1 N N N N N N -14.454 16.354 16.198 -4.725 4.127  -1.621 H15 A1IN9 51 
A1IN9 H16 H13 H 0 1 N N N N N N -13.584 15.256 17.323 -5.734 3.990  -0.160 H16 A1IN9 52 
A1IN9 H17 H14 H 0 1 N N N N N N -11.804 16.773 16.955 -5.162 1.794  -2.065 H17 A1IN9 53 
A1IN9 H4  H15 H 0 1 N N N N N N -7.669  12.081 14.373 4.002  -0.108 1.005  H4  A1IN9 54 
A1IN9 H2  H16 H 0 1 N N N N N N -5.806  12.715 17.390 6.916  1.631  1.130  H2  A1IN9 55 
A1IN9 H3  H17 H 0 1 N N N N N N -6.238  11.455 16.185 5.569  0.858  2.001  H3  A1IN9 56 
A1IN9 H1  H18 H 0 1 N N N N N N -6.404  13.194 15.766 5.905  0.417  0.310  H1  A1IN9 57 
A1IN9 H20 H19 H 0 1 N N N N N N -10.250 18.138 15.370 -6.768 -0.391 -0.312 H20 A1IN9 58 
A1IN9 H19 H20 H 0 1 N N N N N N -10.515 17.892 13.611 -5.377 -0.383 -1.424 H19 A1IN9 59 
A1IN9 H21 H21 H 0 1 N N N N N N -8.314  17.079 14.460 -4.399 -0.424 1.292  H21 A1IN9 60 
A1IN9 H23 H22 H 0 1 N N N N N N -9.013  16.077 16.645 -6.403 -2.616 0.590  H23 A1IN9 61 
A1IN9 H24 H23 H 0 1 N N N N N N -9.976  14.853 15.750 -5.324 -2.611 2.006  H24 A1IN9 62 
A1IN9 H22 H24 H 0 1 N N N N N N -8.189  14.892 15.576 -6.610 -1.389 1.862  H22 A1IN9 63 
A1IN9 H25 H25 H 0 1 N N N N N N -8.064  14.776 10.631 -1.702 -2.680 -1.333 H25 A1IN9 64 
A1IN9 H27 H26 H 0 1 N N N N N N -10.039 15.099 9.173  -2.178 -4.545 1.035  H27 A1IN9 65 
A1IN9 H26 H27 H 0 1 N N N N N N -9.411  16.677 9.758  -2.954 -4.623 -0.567 H26 A1IN9 66 
A1IN9 H28 H28 H 0 1 N N N N N N -11.148 16.581 11.610 -1.130 -6.272 -0.393 H28 A1IN9 67 
A1IN9 H29 H29 H 0 1 N N N N N N -11.841 16.696 9.956  -0.764 -5.041 -1.615 H29 A1IN9 68 
A1IN9 H30 H30 H 0 1 N N N N N N -12.982 14.893 11.259 0.689  -5.753 0.794  H30 A1IN9 69 
A1IN9 H31 H31 H 0 1 N N N N N N -12.060 14.198 9.883  1.202  -4.769 -0.588 H31 A1IN9 70 
A1IN9 H32 H32 H 0 1 N N N N N N -11.333 14.230 12.840 1.343  -3.309 1.255  H32 A1IN9 71 
A1IN9 H33 H33 H 0 1 N N N N N N -11.583 12.813 11.765 -0.188 -3.888 1.947  H33 A1IN9 72 
A1IN9 H34 H34 H 0 1 N N N N N N -10.627 11.358 12.062 1.461  -1.258 1.868  H34 A1IN9 73 
A1IN9 H35 H35 H 0 1 N N N N N N -7.735  10.484 12.546 2.491  -3.036 0.757  H35 A1IN9 74 
A1IN9 H37 H36 H 0 1 N N N N N N -8.211  10.820 10.198 3.986  -0.565 -0.232 H37 A1IN9 75 
A1IN9 H36 H37 H 0 1 N N N N N N -9.725  9.862  10.324 4.175  -1.321 1.368  H36 A1IN9 76 
A1IN9 H38 H38 H 0 1 N N N N N N -7.980  8.500  9.298  5.960  -2.065 -0.184 H38 A1IN9 77 
A1IN9 H39 H39 H 0 1 N N N N N N -6.866  8.833  10.667 4.914  -3.426 0.287  H39 A1IN9 78 
A1IN9 H40 H40 H 0 1 N N N N N N -9.536  7.372  10.804 4.675  -1.805 -2.289 H40 A1IN9 79 
A1IN9 H41 H41 H 0 1 N N N N N N -7.902  6.633  10.913 5.356  -3.444 -2.153 H41 A1IN9 80 
A1IN9 H42 H42 H 0 1 N N N N N N -8.951  6.918  13.144 2.992  -3.520 -2.900 H42 A1IN9 81 
A1IN9 H43 H43 H 0 1 N N N N N N -7.446  7.885  12.976 3.181  -4.276 -1.300 H43 A1IN9 82 
A1IN9 H45 H44 H 0 1 N N N N N N -9.145  9.231  14.062 1.207  -2.776 -1.348 H45 A1IN9 83 
A1IN9 H44 H45 H 0 1 N N N N N N -10.320 8.876  12.750 2.253  -1.415 -1.819 H44 A1IN9 84 
# 
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 
A1IN9 C20 C21 SING N N 1  
A1IN9 C20 C19 SING N N 2  
A1IN9 C28 C27 SING N N 3  
A1IN9 C28 C29 SING N N 4  
A1IN9 C21 C22 SING N N 5  
A1IN9 C27 C26 SING N N 6  
A1IN9 C22 C23 SING N N 7  
A1IN9 C19 N1  SING N N 8  
A1IN9 C19 C18 SING N N 9  
A1IN9 C29 C30 SING N N 10 
A1IN9 N1  C23 SING N N 11 
A1IN9 N1  C24 SING N N 12 
A1IN9 O7  C24 DOUB N N 13 
A1IN9 C24 C25 SING N N 14 
A1IN9 O6  C18 DOUB N N 15 
A1IN9 C26 C25 SING N N 16 
A1IN9 C26 C31 SING N N 17 
A1IN9 C18 O5  SING N N 18 
A1IN9 C25 C4  SING N N 19 
A1IN9 C30 C31 SING N N 20 
A1IN9 O5  C16 SING N N 21 
A1IN9 C4  C5  DOUB Y N 22 
A1IN9 C4  C3  SING Y N 23 
A1IN9 C16 C15 SING N N 24 
A1IN9 C16 C17 SING N N 25 
A1IN9 C15 C14 SING N N 26 
A1IN9 C5  C6  SING Y N 27 
A1IN9 C3  C2  DOUB Y N 28 
A1IN9 C14 C13 DOUB N E 29 
A1IN9 O4  C11 SING N N 30 
A1IN9 O4  C12 SING N N 31 
A1IN9 C11 C10 SING N N 32 
A1IN9 C9  O3  SING N N 33 
A1IN9 C9  C10 SING N N 34 
A1IN9 C6  O3  SING N N 35 
A1IN9 C6  C7  DOUB Y N 36 
A1IN9 C13 C12 SING N N 37 
A1IN9 C2  C7  SING Y N 38 
A1IN9 C2  O1  SING N N 39 
A1IN9 C1  O1  SING N N 40 
A1IN9 C7  O2  SING N N 41 
A1IN9 O2  C8  SING N N 42 
A1IN9 C14 H18 SING N N 43 
A1IN9 C5  H5  SING N N 44 
A1IN9 C11 H14 SING N N 45 
A1IN9 C11 H13 SING N N 46 
A1IN9 C8  H7  SING N N 47 
A1IN9 C8  H8  SING N N 48 
A1IN9 C8  H6  SING N N 49 
A1IN9 C9  H9  SING N N 50 
A1IN9 C9  H10 SING N N 51 
A1IN9 C10 H12 SING N N 52 
A1IN9 C10 H11 SING N N 53 
A1IN9 C12 H15 SING N N 54 
A1IN9 C12 H16 SING N N 55 
A1IN9 C13 H17 SING N N 56 
A1IN9 C3  H4  SING N N 57 
A1IN9 C1  H2  SING N N 58 
A1IN9 C1  H3  SING N N 59 
A1IN9 C1  H1  SING N N 60 
A1IN9 C15 H20 SING N N 61 
A1IN9 C15 H19 SING N N 62 
A1IN9 C16 H21 SING N N 63 
A1IN9 C17 H23 SING N N 64 
A1IN9 C17 H24 SING N N 65 
A1IN9 C17 H22 SING N N 66 
A1IN9 C19 H25 SING N N 67 
A1IN9 C20 H27 SING N N 68 
A1IN9 C20 H26 SING N N 69 
A1IN9 C21 H28 SING N N 70 
A1IN9 C21 H29 SING N N 71 
A1IN9 C22 H30 SING N N 72 
A1IN9 C22 H31 SING N N 73 
A1IN9 C23 H32 SING N N 74 
A1IN9 C23 H33 SING N N 75 
A1IN9 C25 H34 SING N N 76 
A1IN9 C26 H35 SING N N 77 
A1IN9 C27 H37 SING N N 78 
A1IN9 C27 H36 SING N N 79 
A1IN9 C28 H38 SING N N 80 
A1IN9 C28 H39 SING N N 81 
A1IN9 C29 H40 SING N N 82 
A1IN9 C29 H41 SING N N 83 
A1IN9 C30 H42 SING N N 84 
A1IN9 C30 H43 SING N N 85 
A1IN9 C31 H45 SING N N 86 
A1IN9 C31 H44 SING N N 87 
# 
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 
A1IN9 InChI            InChI                1.06  "InChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1" 
A1IN9 InChIKey         InChI                1.06  DJTFXBXJBYJSQO-YSNFPQGISA-N                                                                                                                                                                                    
A1IN9 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OCCCOC/C=C/C[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC"                                                                                                                                   
A1IN9 SMILES           CACTVS               3.385 "COc1cc2cc(OCCCOCC=CC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC"                                                                                                                                          
A1IN9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C/C=C/COCCCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4"                                                                                                                                 
A1IN9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC=CCOCCCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IN9 
_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},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-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 
A1IN9 "Create component" 2024-09-12 PDBE 
A1IN9 "Initial release"  2025-01-15 RCSB 
# 
