data_A1IOD
# 
_chem_comp.id                                    A1IOD 
_chem_comp.name                                  "(2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12-methyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H45 N O9" 
_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                        575.690 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOD 
_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        9GQJ 
_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 
A1IOD C4  C1  C 0 1 Y N N N N N -10.147 11.782 14.325 1.521  1.562  -0.397 C4  A1IOD 1  
A1IOD C14 C2  C 0 1 N N N N N N -12.356 15.974 15.485 -2.353 -3.324 -0.072 C14 A1IOD 2  
A1IOD C5  C3  C 0 1 Y N N N N N -11.410 11.597 14.878 1.675  0.305  0.155  C5  A1IOD 3  
A1IOD C6  C4  C 0 1 Y N N N N N -11.626 11.767 16.233 2.799  -0.456 -0.136 C6  A1IOD 4  
A1IOD C11 C5  C 0 1 N N N N N N -15.224 12.967 17.934 2.349  -3.804 1.904  C11 A1IOD 5  
A1IOD C7  C6  C 0 1 Y N N N N N -10.574 12.039 17.078 3.765  0.039  -1.004 C7  A1IOD 6  
A1IOD C8  C7  C 0 1 N N N N N N -11.220 13.410 18.935 4.777  -1.577 -2.425 C8  A1IOD 7  
A1IOD C9  C8  C 0 1 N N N N N N -14.026 11.520 16.164 2.598  -2.815 -0.378 C9  A1IOD 8  
A1IOD C10 C9  C 0 1 N N R N N N -14.805 12.765 16.501 1.839  -3.844 0.462  C10 A1IOD 9  
A1IOD C12 C10 C 0 1 N N N N N N -14.325 14.567 15.071 -0.409 -4.681 0.544  C12 A1IOD 10 
A1IOD C13 C11 C 0 1 N N N N N N -13.359 15.627 14.735 -1.662 -4.426 -0.253 C13 A1IOD 11 
A1IOD N1  N1  N 0 1 N N N N N N -10.217 13.816 11.794 -2.133 2.359  -0.190 N1  A1IOD 12 
A1IOD C3  C12 C 0 1 Y N N N N N -9.087  12.080 15.187 2.480  2.049  -1.270 C3  A1IOD 13 
A1IOD C1  C13 C 0 1 N N N N N N -7.091  12.704 17.020 4.281  3.069  -3.001 C1  A1IOD 14 
A1IOD O1  O1  O 0 1 N N N N N N -8.383  12.482 17.507 4.524  1.776  -2.445 O1  A1IOD 15 
A1IOD C2  C14 C 0 1 Y N N N N N -9.305  12.176 16.541 3.595  1.293  -1.576 C2  A1IOD 16 
A1IOD O2  O2  O 0 1 N N N N N N -10.767 12.153 18.442 4.867  -0.701 -1.300 O2  A1IOD 17 
A1IOD O3  O3  O 0 1 N N N N N N -12.809 11.609 16.924 2.942  -1.686 0.427  O3  A1IOD 18 
A1IOD O4  O4  O 0 1 N N N N N N -16.267 12.036 18.059 1.723  -4.843 2.659  O4  A1IOD 19 
A1IOD O5  O5  O 0 1 N N N N N N -14.129 14.003 16.323 0.445  -3.543 0.447  O5  A1IOD 20 
A1IOD C15 C15 C 0 1 N N S N N N -11.373 17.054 15.186 -3.600 -3.108 -0.883 C15 A1IOD 21 
A1IOD O6  O6  O 0 1 N N N N N N -11.795 17.814 14.067 -3.241 -2.910 -2.253 O6  A1IOD 22 
A1IOD C16 C16 C 0 1 N N R N N N -9.950  16.565 14.916 -4.407 -1.919 -0.395 C16 A1IOD 23 
A1IOD C17 C17 C 0 1 N N N N N N -9.318  15.820 16.083 -5.362 -2.395 0.707  C17 A1IOD 24 
A1IOD O7  O7  O 0 1 N N N N N N -9.967  15.642 13.798 -3.621 -0.832 0.105  O7  A1IOD 25 
A1IOD C18 C18 C 0 1 N N N N N N -9.499  16.123 12.625 -3.378 0.243  -0.626 C18 A1IOD 26 
A1IOD O8  O8  O 0 1 N N N N N N -8.949  17.191 12.526 -3.205 0.106  -1.812 O8  A1IOD 27 
A1IOD C19 C19 C 0 1 N N S N N N -9.653  15.147 11.482 -3.405 1.643  -0.088 C19 A1IOD 28 
A1IOD C20 C20 C 0 1 N N N N N N -10.481 15.796 10.385 -4.527 2.384  -0.820 C20 A1IOD 29 
A1IOD C21 C21 C 0 1 N N N N N N -11.938 15.952 10.748 -4.542 3.854  -0.408 C21 A1IOD 30 
A1IOD C22 C22 C 0 1 N N N N N N -12.506 14.542 11.003 -3.220 4.485  -0.851 C22 A1IOD 31 
A1IOD C23 C23 C 0 1 N N N N N N -11.686 13.756 11.998 -2.077 3.822  -0.083 C23 A1IOD 32 
A1IOD C24 C24 C 0 1 N N N N N N -9.407  12.820 12.186 -0.956 1.697  -0.311 C24 A1IOD 33 
A1IOD O9  O9  O 0 1 N N N N N N -8.175  12.948 12.143 -0.927 0.531  -0.652 O9  A1IOD 34 
A1IOD C25 C25 C 0 1 N N S N N N -9.970  11.551 12.830 0.338  2.420  -0.035 C25 A1IOD 35 
A1IOD C26 C26 C 0 1 N N N N N N -9.063  10.346 12.523 0.420  2.750  1.460  C26 A1IOD 36 
A1IOD C27 C27 C 0 1 N N N N N N -9.505  9.148  13.365 0.289  1.461  2.274  C27 A1IOD 37 
A1IOD C28 C28 C 0 1 N N N N N N -8.626  7.951  13.127 0.370  1.790  3.767  C28 A1IOD 38 
A1IOD C29 C29 C 0 1 N N N N N N -8.536  7.592  11.692 1.716  2.451  4.071  C29 A1IOD 39 
A1IOD C30 C30 C 0 1 N N N N N N -8.106  8.722  10.811 1.847  3.739  3.256  C30 A1IOD 40 
A1IOD C31 C31 C 0 1 N N N N N N -8.989  9.958  11.052 1.766  3.411  1.764  C31 A1IOD 41 
A1IOD H18 H1  H 0 1 N N N N N N -12.223 15.431 16.409 -2.026 -2.593 0.649  H18 A1IOD 42 
A1IOD H5  H2  H 0 1 N N N N N N -12.234 11.316 14.239 0.916  -0.092 0.812  H5  A1IOD 43 
A1IOD H12 H3  H 0 1 N N N N N N -14.401 12.742 18.628 3.429  -3.950 1.911  H12 A1IOD 44 
A1IOD H13 H4  H 0 1 N N N N N N -15.580 13.993 18.107 2.110  -2.838 2.348  H13 A1IOD 45 
A1IOD H7  H5  H 0 1 N N N N N N -11.329 13.358 20.028 3.976  -2.298 -2.261 H7  A1IOD 46 
A1IOD H8  H6  H 0 1 N N N N N N -10.489 14.190 18.677 4.565  -0.996 -3.322 H8  A1IOD 47 
A1IOD H6  H7  H 0 1 N N N N N N -12.192 13.653 18.481 5.722  -2.107 -2.550 H6  A1IOD 48 
A1IOD H10 H8  H 0 1 N N N N N N -14.593 10.622 16.451 3.508  -3.273 -0.767 H10 A1IOD 49 
A1IOD H9  H9  H 0 1 N N N N N N -13.805 11.485 15.087 1.978  -2.496 -1.215 H9  A1IOD 50 
A1IOD H11 H10 H 0 1 N N N N N N -15.715 12.767 15.883 1.994  -4.840 0.046  H11 A1IOD 51 
A1IOD H16 H11 H 0 1 N N N N N N -15.337 14.998 15.040 -0.671 -4.856 1.586  H16 A1IOD 52 
A1IOD H15 H12 H 0 1 N N N N N N -14.242 13.771 14.316 0.099  -5.557 0.143  H15 A1IOD 53 
A1IOD H17 H13 H 0 1 N N N N N N -13.494 16.152 13.801 -1.999 -5.152 -0.978 H17 A1IOD 54 
A1IOD H4  H14 H 0 1 N N N N N N -8.095  12.235 14.788 2.355  3.031  -1.705 H4  A1IOD 55 
A1IOD H2  H15 H 0 1 N N N N N N -6.419  12.942 17.858 3.341  3.056  -3.554 H2  A1IOD 56 
A1IOD H3  H16 H 0 1 N N N N N N -6.732  11.799 16.508 4.220  3.805  -2.199 H3  A1IOD 57 
A1IOD H1  H17 H 0 1 N N N N N N -7.106  13.545 16.311 5.095  3.334  -3.676 H1  A1IOD 58 
A1IOD H14 H18 H 0 1 N N N N N N -16.619 12.071 18.941 2.000  -4.878 3.585  H14 A1IOD 59 
A1IOD H19 H19 H 0 1 N N N N N N -11.328 17.716 16.063 -4.223 -4.008 -0.810 H19 A1IOD 60 
A1IOD H20 H20 H 0 1 N N N N N N -12.679 18.129 14.213 -2.767 -3.656 -2.647 H20 A1IOD 61 
A1IOD H21 H21 H 0 1 N N N N N N -9.321  17.433 14.670 -5.019 -1.549 -1.227 H21 A1IOD 62 
A1IOD H23 H22 H 0 1 N N N N N N -9.281  16.479 16.963 -4.786 -2.816 1.531  H23 A1IOD 63 
A1IOD H24 H23 H 0 1 N N N N N N -9.919  14.929 16.318 -5.949 -1.551 1.068  H24 A1IOD 64 
A1IOD H22 H24 H 0 1 N N N N N N -8.297  15.512 15.812 -6.030 -3.156 0.305  H22 A1IOD 65 
A1IOD H25 H25 H 0 1 N N N N N N -8.648  14.984 11.065 -3.678 1.591  0.982  H25 A1IOD 66 
A1IOD H27 H26 H 0 1 N N N N N N -10.411 15.173 9.481  -4.365 2.310  -1.896 H27 A1IOD 67 
A1IOD H26 H27 H 0 1 N N N N N N -10.065 16.793 10.177 -5.484 1.925  -0.568 H26 A1IOD 68 
A1IOD H28 H28 H 0 1 N N N N N N -12.035 16.566 11.656 -5.367 4.359  -0.906 H28 A1IOD 69 
A1IOD H29 H29 H 0 1 N N N N N N -12.482 16.432 9.921  -4.645 3.942  0.669  H29 A1IOD 70 
A1IOD H30 H30 H 0 1 N N N N N N -13.531 14.640 11.391 -3.088 4.329  -1.921 H30 A1IOD 71 
A1IOD H31 H31 H 0 1 N N N N N N -12.525 13.992 10.050 -3.235 5.552  -0.634 H31 A1IOD 72 
A1IOD H32 H32 H 0 1 N N N N N N -11.906 14.145 13.003 -2.153 4.104  0.974  H32 A1IOD 73 
A1IOD H33 H33 H 0 1 N N N N N N -11.995 12.702 11.937 -1.130 4.185  -0.489 H33 A1IOD 74 
A1IOD H34 H34 H 0 1 N N N N N N -10.960 11.354 12.392 0.380  3.344  -0.614 H34 A1IOD 75 
A1IOD H35 H35 H 0 1 N N N N N N -8.046  10.614 12.844 -0.388 3.432  1.727  H35 A1IOD 76 
A1IOD H36 H36 H 0 1 N N N N N N -9.455  9.422  14.429 -0.671 0.991  2.058  H36 A1IOD 77 
A1IOD H37 H37 H 0 1 N N N N N N -10.541 8.889  13.101 1.096  0.779  2.008  H37 A1IOD 78 
A1IOD H39 H38 H 0 1 N N N N N N -9.038  7.094  13.680 -0.438 2.472  4.033  H39 A1IOD 79 
A1IOD H38 H39 H 0 1 N N N N N N -7.615  8.175  13.499 0.276  0.872  4.347  H38 A1IOD 80 
A1IOD H41 H40 H 0 1 N N N N N N -9.526  7.250  11.358 1.774  2.685  5.134  H41 A1IOD 81 
A1IOD H40 H41 H 0 1 N N N N N N -7.809  6.773  11.585 2.524  1.769  3.804  H40 A1IOD 82 
A1IOD H43 H42 H 0 1 N N N N N N -8.193  8.414  9.759  1.040  4.421  3.523  H43 A1IOD 83 
A1IOD H42 H43 H 0 1 N N N N N N -7.059  8.976  11.033 2.806  4.210  3.473  H42 A1IOD 84 
A1IOD H44 H44 H 0 1 N N N N N N -8.574  10.804 10.485 2.574  2.729  1.498  H44 A1IOD 85 
A1IOD H45 H45 H 0 1 N N N N N N -10.006 9.740  10.693 1.860  4.329  1.184  H45 A1IOD 86 
# 
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 
A1IOD C20 C21 SING N N 1  
A1IOD C20 C19 SING N N 2  
A1IOD C21 C22 SING N N 3  
A1IOD C30 C31 SING N N 4  
A1IOD C30 C29 SING N N 5  
A1IOD C22 C23 SING N N 6  
A1IOD C31 C26 SING N N 7  
A1IOD C19 N1  SING N N 8  
A1IOD C19 C18 SING N N 9  
A1IOD C29 C28 SING N N 10 
A1IOD N1  C23 SING N N 11 
A1IOD N1  C24 SING N N 12 
A1IOD O9  C24 DOUB N N 13 
A1IOD C24 C25 SING N N 14 
A1IOD C26 C25 SING N N 15 
A1IOD C26 C27 SING N N 16 
A1IOD O8  C18 DOUB N N 17 
A1IOD C18 O7  SING N N 18 
A1IOD C25 C4  SING N N 19 
A1IOD C28 C27 SING N N 20 
A1IOD O7  C16 SING N N 21 
A1IOD O6  C15 SING N N 22 
A1IOD C4  C5  DOUB Y N 23 
A1IOD C4  C3  SING Y N 24 
A1IOD C13 C12 SING N N 25 
A1IOD C13 C14 DOUB N E 26 
A1IOD C5  C6  SING Y N 27 
A1IOD C16 C15 SING N N 28 
A1IOD C16 C17 SING N N 29 
A1IOD C12 O5  SING N N 30 
A1IOD C15 C14 SING N N 31 
A1IOD C3  C2  DOUB Y N 32 
A1IOD C9  C10 SING N N 33 
A1IOD C9  O3  SING N N 34 
A1IOD C6  O3  SING N N 35 
A1IOD C6  C7  DOUB Y N 36 
A1IOD O5  C10 SING N N 37 
A1IOD C10 C11 SING N N 38 
A1IOD C2  C7  SING Y N 39 
A1IOD C2  O1  SING N N 40 
A1IOD C1  O1  SING N N 41 
A1IOD C7  O2  SING N N 42 
A1IOD C11 O4  SING N N 43 
A1IOD O2  C8  SING N N 44 
A1IOD C14 H18 SING N N 45 
A1IOD C5  H5  SING N N 46 
A1IOD C11 H12 SING N N 47 
A1IOD C11 H13 SING N N 48 
A1IOD C8  H7  SING N N 49 
A1IOD C8  H8  SING N N 50 
A1IOD C8  H6  SING N N 51 
A1IOD C9  H10 SING N N 52 
A1IOD C9  H9  SING N N 53 
A1IOD C10 H11 SING N N 54 
A1IOD C12 H16 SING N N 55 
A1IOD C12 H15 SING N N 56 
A1IOD C13 H17 SING N N 57 
A1IOD C3  H4  SING N N 58 
A1IOD C1  H2  SING N N 59 
A1IOD C1  H3  SING N N 60 
A1IOD C1  H1  SING N N 61 
A1IOD O4  H14 SING N N 62 
A1IOD C15 H19 SING N N 63 
A1IOD O6  H20 SING N N 64 
A1IOD C16 H21 SING N N 65 
A1IOD C17 H23 SING N N 66 
A1IOD C17 H24 SING N N 67 
A1IOD C17 H22 SING N N 68 
A1IOD C19 H25 SING N N 69 
A1IOD C20 H27 SING N N 70 
A1IOD C20 H26 SING N N 71 
A1IOD C21 H28 SING N N 72 
A1IOD C21 H29 SING N N 73 
A1IOD C22 H30 SING N N 74 
A1IOD C22 H31 SING N N 75 
A1IOD C23 H32 SING N N 76 
A1IOD C23 H33 SING N N 77 
A1IOD C25 H34 SING N N 78 
A1IOD C26 H35 SING N N 79 
A1IOD C27 H36 SING N N 80 
A1IOD C27 H37 SING N N 81 
A1IOD C28 H39 SING N N 82 
A1IOD C28 H38 SING N N 83 
A1IOD C29 H41 SING N N 84 
A1IOD C29 H40 SING N N 85 
A1IOD C30 H43 SING N N 86 
A1IOD C30 H42 SING N N 87 
A1IOD C31 H44 SING N N 88 
A1IOD C31 H45 SING N N 89 
# 
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 
A1IOD InChI            InChI                1.06  "InChI=1S/C31H45NO9/c1-20-25(34)13-9-15-39-23(18-33)19-40-27-17-22(16-26(37-2)29(27)38-3)28(21-10-5-4-6-11-21)30(35)32-14-8-7-12-24(32)31(36)41-20/h9,13,16-17,20-21,23-25,28,33-34H,4-8,10-12,14-15,18-19H2,1-3H3/b13-9+/t20-,23-,24+,25+,28+/m1/s1" 
A1IOD InChIKey         InChI                1.06  OORFHMIPOAXXDM-MLAXXWBISA-N                                                                                                                                                                                                                           
A1IOD SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC[C@@H](CO)OC\C=C\[C@H](O)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC"                                                                                                                                                           
A1IOD SMILES           CACTVS               3.385 "COc1cc2cc(OC[CH](CO)OCC=C[CH](O)[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC"                                                                                                                                                                     
A1IOD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H](/C=C/CO[C@@H](COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)CO)O"                                                                                                                                                         
A1IOD SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C=CCOC(COc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)CO)O"                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IOD 
_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},13~{S},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12-methyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-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 
A1IOD "Create component" 2024-09-12 PDBE 
A1IOD "Initial release"  2025-01-15 RCSB 
# 
