data_A1IN7
# 
_chem_comp.id                                    A1IN7 
_chem_comp.name                                  "(2~{S},9~{S},14~{S},15~{R})-2-cyclohexyl-20,23-dimethoxy-14,15-bis(oxidanyl)-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H41 N O8" 
_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                        519.627 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN7 
_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        9GQA 
_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 
A1IN7 C4  C1  C 0 1 Y N N N N N -5.859  13.807 17.957 -0.783 1.186  -0.405 C4  A1IN7 1  
A1IN7 C14 C2  C 0 1 N N N N N N -10.157 15.532 17.313 2.354  -2.972 -0.068 C14 A1IN7 2  
A1IN7 C5  C3  C 0 1 Y N N N N N -5.128  14.837 17.388 -0.250 1.798  0.715  C5  A1IN7 3  
A1IN7 C6  C4  C 0 1 Y N N N N N -5.117  15.015 15.994 1.005  2.381  0.654  C6  A1IN7 4  
A1IN7 C11 C5  C 0 1 N N R N N N -8.886  15.899 13.511 5.013  -0.197 0.176  C11 A1IN7 5  
A1IN7 C7  C6  C 0 1 N N N N N N -3.497  16.813 15.989 0.735  2.967  2.943  C7  A1IN7 6  
A1IN7 C8  C7  C 0 1 Y N N N N N -5.815  14.143 15.158 1.727  2.356  -0.534 C8  A1IN7 7  
A1IN7 C9  C8  C 0 1 N N N N N N -6.381  15.505 13.183 4.067  1.947  -0.690 C9  A1IN7 8  
A1IN7 C10 C9  C 0 1 N N N N N N -7.748  14.923 13.460 3.954  0.884  0.405  C10 A1IN7 9  
A1IN7 C12 C10 C 0 1 N N S N N N -9.326  16.141 14.950 4.384  -1.578 0.386  C12 A1IN7 10 
A1IN7 C13 C11 C 0 1 N N N N N N -9.230  15.177 16.138 3.046  -1.636 -0.356 C13 A1IN7 11 
A1IN7 N1  N1  N 0 1 N N N N N N -7.703  14.832 20.326 -1.990 -1.951 -0.034 N1  A1IN7 12 
A1IN7 C3  C12 C 0 1 Y N N N N N -6.507  12.887 17.123 -0.083 1.185  -1.595 C3  A1IN7 13 
A1IN7 C1  C13 C 0 1 N N N N N N -8.009  11.185 15.251 1.230  1.150  -3.961 C1  A1IN7 14 
A1IN7 O1  O1  O 0 1 N N N N N N -7.264  12.331 14.843 1.862  1.769  -2.838 O1  A1IN7 15 
A1IN7 C2  C14 C 0 1 Y N N N N N -6.537  13.082 15.738 1.173  1.771  -1.666 C2  A1IN7 16 
A1IN7 O2  O2  O 0 1 N N N N N N -4.479  16.021 15.322 1.532  2.978  1.757  O2  A1IN7 17 
A1IN7 O3  O3  O 0 1 N N N N N N -5.740  14.364 13.772 2.985  2.876  -0.574 O3  A1IN7 18 
A1IN7 O4  O4  O 0 1 N N N N N N -9.750  15.461 12.431 6.087  -0.017 1.101  O4  A1IN7 19 
A1IN7 O5  O5  O 0 1 N N N N N N -10.647 16.622 14.920 4.167  -1.796 1.781  O5  A1IN7 20 
A1IN7 O6  O6  O 0 1 N N N N N N -9.421  15.265 18.541 1.076  -2.720 0.576  O6  A1IN7 21 
A1IN7 C15 C15 C 0 1 N N N N N N -10.075 15.117 19.709 -0.019 -3.350 0.093  C15 A1IN7 22 
A1IN7 O7  O7  O 0 1 N N N N N N -11.255 15.186 19.869 0.088  -4.137 -0.818 O7  A1IN7 23 
A1IN7 C16 C16 C 0 1 N N S N N N -9.095  14.831 20.836 -1.384 -3.078 0.677  C16 A1IN7 24 
A1IN7 C17 C17 C 0 1 N N N N N N -9.246  15.894 21.910 -2.265 -4.317 0.519  C17 A1IN7 25 
A1IN7 C18 C18 C 0 1 N N N N N N -8.789  17.264 21.343 -3.687 -3.864 0.176  C18 A1IN7 26 
A1IN7 C19 C19 C 0 1 N N N N N N -7.320  17.237 21.057 -3.706 -3.238 -1.220 C19 A1IN7 27 
A1IN7 C20 C20 C 0 1 N N N N N N -6.995  16.100 20.033 -2.627 -2.161 -1.336 C20 A1IN7 28 
A1IN7 C21 C21 C 0 1 N N N N N N -7.181  13.626 20.035 -1.973 -0.727 0.524  C21 A1IN7 29 
A1IN7 O8  O8  O 0 1 N N N N N N -7.887  12.623 20.130 -1.826 -0.619 1.722  O8  A1IN7 30 
A1IN7 C22 C22 C 0 1 N N S N N N -5.782  13.571 19.459 -2.133 0.514  -0.318 C22 A1IN7 31 
A1IN7 C23 C23 C 0 1 N N N N N N -5.061  12.272 19.880 -3.142 1.459  0.337  C23 A1IN7 32 
A1IN7 C24 C24 C 0 1 N N N N N N -4.752  12.243 21.391 -4.506 0.770  0.421  C24 A1IN7 33 
A1IN7 C25 C25 C 0 1 N N N N N N -4.024  10.985 21.778 -5.515 1.715  1.076  C25 A1IN7 34 
A1IN7 C26 C26 C 0 1 N N N N N N -2.747  10.755 21.005 -5.638 2.989  0.238  C26 A1IN7 35 
A1IN7 C27 C27 C 0 1 N N N N N N -3.016  10.773 19.492 -4.274 3.678  0.154  C27 A1IN7 36 
A1IN7 C28 C28 C 0 1 N N N N N N -3.788  12.018 19.081 -3.265 2.733  -0.501 C28 A1IN7 37 
A1IN7 H19 H1  H 0 1 N N N N N N -10.436 16.595 17.265 2.190  -3.503 -1.006 H19 A1IN7 38 
A1IN7 H20 H2  H 0 1 N N N N N N -11.065 14.913 17.276 2.980  -3.576 0.588  H20 A1IN7 39 
A1IN7 H5  H3  H 0 1 N N N N N N -4.563  15.507 18.019 -0.813 1.822  1.637  H5  A1IN7 40 
A1IN7 H13 H4  H 0 1 N N N N N N -8.459  16.857 13.180 5.394  -0.123 -0.843 H13 A1IN7 41 
A1IN7 H7  H5  H 0 1 N N N N N N -3.097  17.565 15.293 1.271  3.474  3.745  H7  A1IN7 42 
A1IN7 H8  H6  H 0 1 N N N N N N -3.957  17.319 16.851 -0.207 3.481  2.753  H8  A1IN7 43 
A1IN7 H6  H7  H 0 1 N N N N N N -2.679  16.165 16.338 0.534  1.936  3.236  H6  A1IN7 44 
A1IN7 H10 H8  H 0 1 N N N N N N -6.162  15.634 12.113 5.013  2.478  -0.584 H10 A1IN7 45 
A1IN7 H9  H9  H 0 1 N N N N N N -6.184  16.448 13.714 4.029  1.467  -1.667 H9  A1IN7 46 
A1IN7 H11 H10 H 0 1 N N N N N N -7.968  14.192 12.668 2.962  0.434  0.373  H11 A1IN7 47 
A1IN7 H12 H11 H 0 1 N N N N N N -7.703  14.409 14.431 4.113  1.347  1.379  H12 A1IN7 48 
A1IN7 H15 H12 H 0 1 N N N N N N -8.719  17.002 15.266 5.052  -2.346 -0.005 H15 A1IN7 49 
A1IN7 H17 H13 H 0 1 N N N N N N -9.490  14.168 15.786 3.221  -1.542 -1.428 H17 A1IN7 50 
A1IN7 H18 H14 H 0 1 N N N N N N -8.192  15.182 16.503 2.409  -0.818 -0.021 H18 A1IN7 51 
A1IN7 H4  H15 H 0 1 N N N N N N -6.987  12.020 17.553 -0.515 0.730  -2.474 H4  A1IN7 52 
A1IN7 H2  H16 H 0 1 N N N N N N -8.509  10.742 14.377 1.034  0.102  -3.734 H2  A1IN7 53 
A1IN7 H3  H17 H 0 1 N N N N N N -7.328  10.445 15.698 0.290  1.658  -4.174 H3  A1IN7 54 
A1IN7 H1  H18 H 0 1 N N N N N N -8.764  11.484 15.993 1.885  1.217  -4.829 H1  A1IN7 55 
A1IN7 H14 H19 H 0 1 N N N N N N -10.511 16.028 12.384 6.532  0.838  1.025  H14 A1IN7 56 
A1IN7 H16 H20 H 0 1 N N N N N N -10.947 16.782 15.807 3.770  -2.654 1.988  H16 A1IN7 57 
A1IN7 H21 H21 H 0 1 N N N N N N -9.326  13.847 21.270 -1.281 -2.830 1.733  H21 A1IN7 58 
A1IN7 H22 H22 H 0 1 N N N N N N -10.300 15.957 22.219 -1.876 -4.943 -0.285 H22 A1IN7 59 
A1IN7 H23 H23 H 0 1 N N N N N N -8.625  15.630 22.778 -2.273 -4.882 1.451  H23 A1IN7 60 
A1IN7 H25 H24 H 0 1 N N N N N N -9.002  18.052 22.080 -4.357 -4.724 0.197  H25 A1IN7 61 
A1IN7 H24 H25 H 0 1 N N N N N N -9.337  17.474 20.413 -4.019 -3.128 0.908  H24 A1IN7 62 
A1IN7 H27 H26 H 0 1 N N N N N N -6.770  17.053 21.992 -3.524 -4.012 -1.965 H27 A1IN7 63 
A1IN7 H26 H27 H 0 1 N N N N N N -7.013  18.206 20.635 -4.682 -2.787 -1.399 H26 A1IN7 64 
A1IN7 H29 H28 H 0 1 N N N N N N -5.912  15.909 20.055 -3.081 -1.228 -1.672 H29 A1IN7 65 
A1IN7 H28 H29 H 0 1 N N N N N N -7.287  16.440 19.029 -1.876 -2.477 -2.060 H28 A1IN7 66 
A1IN7 H30 H30 H 0 1 N N N N N N -5.215  14.408 19.892 -2.475 0.242  -1.317 H30 A1IN7 67 
A1IN7 H31 H31 H 0 1 N N N N N N -5.749  11.439 19.674 -2.802 1.715  1.340  H31 A1IN7 68 
A1IN7 H32 H32 H 0 1 N N N N N N -4.126  13.111 21.645 -4.846 0.514  -0.583 H32 A1IN7 69 
A1IN7 H33 H33 H 0 1 N N N N N N -5.697  12.296 21.951 -4.418 -0.138 1.017  H33 A1IN7 70 
A1IN7 H35 H34 H 0 1 N N N N N N -4.693  10.130 21.603 -6.486 1.224  1.136  H35 A1IN7 71 
A1IN7 H34 H35 H 0 1 N N N N N N -3.775  11.044 22.848 -5.175 1.971  2.079  H34 A1IN7 72 
A1IN7 H37 H36 H 0 1 N N N N N N -2.326  9.778  21.285 -5.978 2.733  -0.765 H37 A1IN7 73 
A1IN7 H36 H37 H 0 1 N N N N N N -2.027  11.549 21.253 -6.357 3.663  0.705  H36 A1IN7 74 
A1IN7 H39 H38 H 0 1 N N N N N N -3.603  9.883  19.222 -4.362 4.586  -0.442 H39 A1IN7 75 
A1IN7 H38 H39 H 0 1 N N N N N N -2.055  10.755 18.957 -3.934 3.934  1.158  H38 A1IN7 76 
A1IN7 H40 H40 H 0 1 N N N N N N -3.126  12.888 19.205 -2.294 3.224  -0.561 H40 A1IN7 77 
A1IN7 H41 H41 H 0 1 N N N N N N -4.064  11.916 18.021 -3.605 2.477  -1.504 H41 A1IN7 78 
# 
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 
A1IN7 O4  C11 SING N N 1  
A1IN7 C9  C10 SING N N 2  
A1IN7 C9  O3  SING N N 3  
A1IN7 C10 C11 SING N N 4  
A1IN7 C11 C12 SING N N 5  
A1IN7 O3  C8  SING N N 6  
A1IN7 O1  C1  SING N N 7  
A1IN7 O1  C2  SING N N 8  
A1IN7 O5  C12 SING N N 9  
A1IN7 C12 C13 SING N N 10 
A1IN7 C8  C2  DOUB Y N 11 
A1IN7 C8  C6  SING Y N 12 
A1IN7 O2  C7  SING N N 13 
A1IN7 O2  C6  SING N N 14 
A1IN7 C2  C3  SING Y N 15 
A1IN7 C6  C5  DOUB Y N 16 
A1IN7 C13 C14 SING N N 17 
A1IN7 C3  C4  DOUB Y N 18 
A1IN7 C14 O6  SING N N 19 
A1IN7 C5  C4  SING Y N 20 
A1IN7 C4  C22 SING N N 21 
A1IN7 O6  C15 SING N N 22 
A1IN7 C28 C27 SING N N 23 
A1IN7 C28 C23 SING N N 24 
A1IN7 C22 C23 SING N N 25 
A1IN7 C22 C21 SING N N 26 
A1IN7 C27 C26 SING N N 27 
A1IN7 C15 O7  DOUB N N 28 
A1IN7 C15 C16 SING N N 29 
A1IN7 C23 C24 SING N N 30 
A1IN7 C20 N1  SING N N 31 
A1IN7 C20 C19 SING N N 32 
A1IN7 C21 O8  DOUB N N 33 
A1IN7 C21 N1  SING N N 34 
A1IN7 N1  C16 SING N N 35 
A1IN7 C16 C17 SING N N 36 
A1IN7 C26 C25 SING N N 37 
A1IN7 C19 C18 SING N N 38 
A1IN7 C18 C17 SING N N 39 
A1IN7 C24 C25 SING N N 40 
A1IN7 C14 H19 SING N N 41 
A1IN7 C14 H20 SING N N 42 
A1IN7 C5  H5  SING N N 43 
A1IN7 C11 H13 SING N N 44 
A1IN7 C7  H7  SING N N 45 
A1IN7 C7  H8  SING N N 46 
A1IN7 C7  H6  SING N N 47 
A1IN7 C9  H10 SING N N 48 
A1IN7 C9  H9  SING N N 49 
A1IN7 C10 H11 SING N N 50 
A1IN7 C10 H12 SING N N 51 
A1IN7 C12 H15 SING N N 52 
A1IN7 C13 H17 SING N N 53 
A1IN7 C13 H18 SING N N 54 
A1IN7 C3  H4  SING N N 55 
A1IN7 C1  H2  SING N N 56 
A1IN7 C1  H3  SING N N 57 
A1IN7 C1  H1  SING N N 58 
A1IN7 O4  H14 SING N N 59 
A1IN7 O5  H16 SING N N 60 
A1IN7 C16 H21 SING N N 61 
A1IN7 C17 H22 SING N N 62 
A1IN7 C17 H23 SING N N 63 
A1IN7 C18 H25 SING N N 64 
A1IN7 C18 H24 SING N N 65 
A1IN7 C19 H27 SING N N 66 
A1IN7 C19 H26 SING N N 67 
A1IN7 C20 H29 SING N N 68 
A1IN7 C20 H28 SING N N 69 
A1IN7 C22 H30 SING N N 70 
A1IN7 C23 H31 SING N N 71 
A1IN7 C24 H32 SING N N 72 
A1IN7 C24 H33 SING N N 73 
A1IN7 C25 H35 SING N N 74 
A1IN7 C25 H34 SING N N 75 
A1IN7 C26 H37 SING N N 76 
A1IN7 C26 H36 SING N N 77 
A1IN7 C27 H39 SING N N 78 
A1IN7 C27 H38 SING N N 79 
A1IN7 C28 H40 SING N N 80 
A1IN7 C28 H41 SING N N 81 
# 
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 
A1IN7 InChI            InChI                1.06  "InChI=1S/C28H41NO8/c1-34-23-16-19-17-24(35-2)26(23)36-14-11-21(30)22(31)12-15-37-28(33)20-10-6-7-13-29(20)27(32)25(19)18-8-4-3-5-9-18/h16-18,20-22,25,30-31H,3-15H2,1-2H3/t20-,21+,22-,25-/m0/s1" 
A1IN7 InChIKey         InChI                1.06  PCRSCUZYOGSBIB-MTQWNXOMSA-N                                                                                                                                                                        
A1IN7 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCC[C@@H](O)[C@@H](O)CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                     
A1IN7 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCC[CH](O)[CH](O)CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                            
A1IN7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCC[C@H]([C@H](CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)O)O)OC"                                                                                                                       
A1IN7 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCC(C(CCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)O)O)OC"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IN7 
_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},14~{S},15~{R})-2-cyclohexyl-20,23-dimethoxy-14,15-bis(oxidanyl)-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-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 
A1IN7 "Create component" 2024-09-12 PDBE 
A1IN7 "Initial release"  2025-01-15 RCSB 
# 
