data_A1INN
# 
_chem_comp.id                                    A1INN 
_chem_comp.name                                  "3-cyclohexyl-1,19-dimethoxy-11,16-dioxa-19lambda4-polona-1,13-diaza-2lambda5-polonapentacyclo[16.4.0.04,9.013,19.020,25]docosane-2,12-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-11 
_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                        540.651 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INN 
_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        9GPN 
_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 
A1INN C4  C1  C 0 1 Y N N N N N -10.195 11.759 14.301 -1.487 1.165  -0.286 C4  A1INN 1  
A1INN C14 C2  C 0 1 N N N N N N -10.446 17.450 15.115 4.051  -2.924 0.297  C14 A1INN 2  
A1INN C5  C3  C 0 1 Y N N N N N -11.423 11.316 14.786 -0.903 1.577  0.899  C5  A1INN 3  
A1INN C6  C4  C 0 1 Y N N N N N -11.732 11.426 16.134 0.224  2.382  0.880  C6  A1INN 4  
A1INN C11 C5  C 0 1 N N N N N N -13.483 14.155 17.441 5.256  1.934  0.092  C11 A1INN 5  
A1INN C7  C6  C 0 1 N N N N N N -13.952 10.506 15.888 0.187  2.333  3.257  C7  A1INN 6  
A1INN C8  C7  C 0 1 Y N N N N N -10.813 11.994 17.012 0.765  2.781  -0.338 C8  A1INN 7  
A1INN C9  C8  C 0 1 N N N N N N -11.401 13.496 18.786 3.029  3.041  0.342  C9  A1INN 8  
A1INN C10 C9  C 0 1 N N N N N N -12.887 13.810 18.812 3.954  2.297  -0.624 C10 A1INN 9  
A1INN C12 C10 C 0 1 Y N N N N N -11.718 15.400 16.111 4.317  -0.393 0.043  C12 A1INN 10 
A1INN C13 C11 C 0 1 Y N N N N N -11.530 16.732 15.862 4.786  -1.612 0.399  C13 A1INN 11 
A1INN N1  N1  N 0 1 Y N N N N N -12.847 15.327 16.846 5.309  0.486  0.314  N1  A1INN 12 
A1INN N2  N2  N 0 1 Y N N N N N -12.527 17.404 16.491 6.027  -1.422 0.859  N2  A1INN 13 
A1INN C3  C12 C 0 1 Y N N N N N -9.268  12.318 15.182 -0.982 1.594  -1.497 C3  A1INN 14 
A1INN N3  N3  N 0 1 Y N N N N N -13.340 16.555 17.084 6.307  -0.167 0.799  N3  A1INN 15 
A1INN C1  C13 C 0 1 N N N N N N -7.439  13.319 17.131 -0.028 2.387  -3.895 C1  A1INN 16 
A1INN O1  O1  O 0 1 N N N N N N -8.763  12.971 17.499 0.654  2.816  -2.715 O1  A1INN 17 
A1INN C2  C14 C 0 1 Y N N N N N -9.578  12.429 16.539 0.148  2.399  -1.524 C2  A1INN 18 
A1INN O2  O2  O 0 1 N N N N N N -12.909 11.032 16.723 0.798  2.781  2.046  O2  A1INN 19 
A1INN O3  O3  O 0 1 N N N N N N -11.198 12.132 18.334 1.892  3.538  -0.366 O3  A1INN 20 
A1INN C15 C15 C 0 1 N N N N N N -9.232  16.579 14.876 2.776  -2.740 -0.527 C15 A1INN 21 
A1INN O4  O4  O 0 1 N N N N N N -9.563  15.682 13.770 1.618  -2.725 0.349  O4  A1INN 22 
A1INN C16 C16 C 0 1 N N N N N N -9.347  16.149 12.526 0.434  -3.042 -0.192 C16 A1INN 23 
A1INN O5  O5  O 0 1 N N N N N N -8.968  17.253 12.276 0.380  -3.353 -1.358 O5  A1INN 24 
A1INN C17 C17 C 0 1 N N S N N N -9.607  15.114 11.450 -0.830 -3.019 0.627  C17 A1INN 25 
A1INN C18 C18 C 0 1 N N N N N N -10.489 15.720 10.370 -1.394 -4.436 0.729  C18 A1INN 26 
A1INN C19 C19 C 0 1 N N N N N N -11.913 15.920 10.870 -1.838 -4.893 -0.663 C19 A1INN 27 
A1INN C20 C20 C 0 1 N N N N N N -12.504 14.582 11.247 -2.941 -3.968 -1.178 C20 A1INN 28 
A1INN C21 C21 C 0 1 N N N N N N -11.647 13.842 12.298 -2.409 -2.538 -1.299 C21 A1INN 29 
A1INN N4  N4  N 0 1 N N N N N N -10.196 13.877 11.991 -1.814 -2.146 -0.017 N4  A1INN 30 
A1INN C22 C22 C 0 1 N N N N N N -9.322  12.889 12.276 -2.179 -0.998 0.573  C22 A1INN 31 
A1INN O6  O6  O 0 1 N N N N N N -8.102  13.081 12.181 -2.135 -0.913 1.783  O6  A1INN 32 
A1INN C23 C23 C 0 1 N N S N N N -9.860  11.582 12.820 -2.641 0.190  -0.233 C23 A1INN 33 
A1INN C24 C24 C 0 1 N N N N N N -8.859  10.426 12.555 -3.846 0.844  0.446  C24 A1INN 34 
A1INN C25 C25 C 0 1 N N N N N N -8.800  10.034 11.073 -4.987 -0.170 0.548  C25 A1INN 35 
A1INN C26 C26 C 0 1 N N N N N N -7.744  8.956  10.839 -6.192 0.484  1.227  C26 A1INN 36 
A1INN C27 C27 C 0 1 N N N N N N -8.036  7.716  11.646 -6.651 1.687  0.401  C27 A1INN 37 
A1INN C28 C28 C 0 1 N N N N N N -8.234  8.020  13.133 -5.511 2.701  0.299  C28 A1INN 38 
A1INN C29 C29 C 0 1 N N N N N N -9.204  9.180  13.373 -4.306 2.047  -0.380 C29 A1INN 39 
A1INN H17 H1  H 0 1 N N N N N N -10.139 18.330 15.699 4.692  -3.662 -0.187 H17 A1INN 40 
A1INN H16 H2  H 0 1 N N N N N N -10.844 17.775 14.142 3.789  -3.271 1.296  H16 A1INN 41 
A1INN H5  H3  H 0 1 N N N N N N -12.142 10.883 14.106 -1.328 1.269  1.843  H5  A1INN 42 
A1INN H14 H4  H 0 1 N N N N N N -14.557 14.357 17.562 6.104  2.239  -0.521 H14 A1INN 43 
A1INN H13 H5  H 0 1 N N N N N N -13.345 13.296 16.768 5.299  2.449  1.052  H13 A1INN 44 
A1INN H7  H6  H 0 1 N N N N N N -14.820 10.240 16.509 -0.841 2.691  3.299  H7  A1INN 45 
A1INN H8  H7  H 0 1 N N N N N N -14.249 11.266 15.150 0.193  1.243  3.286  H8  A1INN 46 
A1INN H6  H8  H 0 1 N N N N N N -13.586 9.610  15.365 0.743  2.722  4.110  H6  A1INN 47 
A1INN H9  H9  H 0 1 N N N N N N -10.985 13.612 19.798 2.699  2.360  1.125  H9  A1INN 48 
A1INN H10 H10 H 0 1 N N N N N N -10.893 14.189 18.099 3.569  3.875  0.791  H10 A1INN 49 
A1INN H12 H11 H 0 1 N N N N N N -13.046 14.667 19.483 4.175  2.935  -1.479 H12 A1INN 50 
A1INN H11 H12 H 0 1 N N N N N N -13.418 12.931 19.207 3.462  1.387  -0.968 H11 A1INN 51 
A1INN H15 H13 H 0 1 N N N N N N -11.094 14.580 15.787 3.347  -0.168 -0.374 H15 A1INN 52 
A1INN H4  H14 H 0 1 N N N N N N -8.313  12.664 14.815 -1.464 1.305  -2.419 H4  A1INN 53 
A1INN H2  H15 H 0 1 N N N N N N -6.914  13.738 18.002 -0.026 1.298  -3.941 H2  A1INN 54 
A1INN H3  H16 H 0 1 N N N N N N -6.908  12.422 16.780 -1.056 2.748  -3.872 H3  A1INN 55 
A1INN H1  H17 H 0 1 N N N N N N -7.467  14.067 16.325 0.478  2.789  -4.773 H1  A1INN 56 
A1INN H19 H18 H 0 1 N N N N N N -9.001  15.996 15.780 2.830  -1.798 -1.072 H19 A1INN 57 
A1INN H18 H19 H 0 1 N N N N N N -8.366  17.203 14.611 2.681  -3.563 -1.235 H18 A1INN 58 
A1INN H20 H20 H 0 1 N N N N N N -8.641  14.862 10.988 -0.603 -2.643 1.623  H20 A1INN 59 
A1INN H22 H21 H 0 1 N N N N N N -10.505 15.047 9.500  -0.624 -5.109 1.106  H22 A1INN 60 
A1INN H21 H22 H 0 1 N N N N N N -10.073 16.694 10.072 -2.249 -4.441 1.405  H21 A1INN 61 
A1INN H23 H23 H 0 1 N N N N N N -11.904 16.579 11.751 -0.988 -4.859 -1.344 H23 A1INN 62 
A1INN H24 H24 H 0 1 N N N N N N -12.520 16.379 10.076 -2.217 -5.913 -0.606 H24 A1INN 63 
A1INN H25 H25 H 0 1 N N N N N N -13.511 14.743 11.660 -3.276 -4.314 -2.156 H25 A1INN 64 
A1INN H26 H26 H 0 1 N N N N N N -12.574 13.958 10.344 -3.781 -3.984 -0.483 H26 A1INN 65 
A1INN H27 H27 H 0 1 N N N N N N -11.809 14.314 13.278 -1.652 -2.494 -2.082 H27 A1INN 66 
A1INN H28 H28 H 0 1 N N N N N N -11.972 12.792 12.339 -3.229 -1.863 -1.545 H28 A1INN 67 
A1INN H29 H29 H 0 1 N N N N N N -10.793 11.346 12.286 -2.907 -0.126 -1.241 H29 A1INN 68 
A1INN H30 H30 H 0 1 N N N N N N -7.859  10.769 12.858 -3.564 1.176  1.445  H30 A1INN 69 
A1INN H32 H31 H 0 1 N N N N N N -8.548  10.922 10.475 -5.268 -0.502 -0.451 H32 A1INN 70 
A1INN H31 H32 H 0 1 N N N N N N -9.783  9.650  10.762 -4.659 -1.027 1.137  H31 A1INN 71 
A1INN H33 H33 H 0 1 N N N N N N -7.731  8.693  9.771  -7.004 -0.239 1.300  H33 A1INN 72 
A1INN H34 H34 H 0 1 N N N N N N -6.759  9.350  11.131 -5.910 0.816  2.226  H34 A1INN 73 
A1INN H35 H35 H 0 1 N N N N N N -8.952  7.249  11.256 -6.933 1.355  -0.599 H35 A1INN 74 
A1INN H36 H36 H 0 1 N N N N N N -7.193  7.017  11.538 -7.510 2.153  0.884  H36 A1INN 75 
A1INN H37 H37 H 0 1 N N N N N N -8.631  7.121  13.627 -5.838 3.558  -0.290 H37 A1INN 76 
A1INN H38 H38 H 0 1 N N N N N N -7.259  8.279  13.572 -5.229 3.033  1.298  H38 A1INN 77 
A1INN H40 H39 H 0 1 N N N N N N -9.178  9.443  14.441 -3.493 2.770  -0.453 H40 A1INN 78 
A1INN H39 H40 H 0 1 N N N N N N -10.218 8.851  13.101 -4.587 1.715  -1.380 H39 A1INN 79 
# 
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 
A1INN C18 C19 SING N N 1  
A1INN C18 C17 SING N N 2  
A1INN C26 C25 SING N N 3  
A1INN C26 C27 SING N N 4  
A1INN C19 C20 SING N N 5  
A1INN C25 C24 SING N N 6  
A1INN C20 C21 SING N N 7  
A1INN C17 N4  SING N N 8  
A1INN C17 C16 SING N N 9  
A1INN C27 C28 SING N N 10 
A1INN N4  C22 SING N N 11 
A1INN N4  C21 SING N N 12 
A1INN O6  C22 DOUB N N 13 
A1INN C22 C23 SING N N 14 
A1INN O5  C16 DOUB N N 15 
A1INN C16 O4  SING N N 16 
A1INN C24 C23 SING N N 17 
A1INN C24 C29 SING N N 18 
A1INN C23 C4  SING N N 19 
A1INN C28 C29 SING N N 20 
A1INN O4  C15 SING N N 21 
A1INN C4  C5  DOUB Y N 22 
A1INN C4  C3  SING Y N 23 
A1INN C5  C6  SING Y N 24 
A1INN C15 C14 SING N N 25 
A1INN C14 C13 SING N N 26 
A1INN C3  C2  DOUB Y N 27 
A1INN C13 C12 DOUB Y N 28 
A1INN C13 N2  SING Y N 29 
A1INN C7  O2  SING N N 30 
A1INN C12 N1  SING Y N 31 
A1INN C6  O2  SING N N 32 
A1INN C6  C8  DOUB Y N 33 
A1INN N2  N3  DOUB Y N 34 
A1INN C2  C8  SING Y N 35 
A1INN C2  O1  SING N N 36 
A1INN N1  N3  SING Y N 37 
A1INN N1  C11 SING N N 38 
A1INN C8  O3  SING N N 39 
A1INN C1  O1  SING N N 40 
A1INN C11 C10 SING N N 41 
A1INN O3  C9  SING N N 42 
A1INN C9  C10 SING N N 43 
A1INN C14 H17 SING N N 44 
A1INN C14 H16 SING N N 45 
A1INN C5  H5  SING N N 46 
A1INN C11 H14 SING N N 47 
A1INN C11 H13 SING N N 48 
A1INN C7  H7  SING N N 49 
A1INN C7  H8  SING N N 50 
A1INN C7  H6  SING N N 51 
A1INN C9  H9  SING N N 52 
A1INN C9  H10 SING N N 53 
A1INN C10 H12 SING N N 54 
A1INN C10 H11 SING N N 55 
A1INN C12 H15 SING N N 56 
A1INN C3  H4  SING N N 57 
A1INN C1  H2  SING N N 58 
A1INN C1  H3  SING N N 59 
A1INN C1  H1  SING N N 60 
A1INN C15 H19 SING N N 61 
A1INN C15 H18 SING N N 62 
A1INN C17 H20 SING N N 63 
A1INN C18 H22 SING N N 64 
A1INN C18 H21 SING N N 65 
A1INN C19 H23 SING N N 66 
A1INN C19 H24 SING N N 67 
A1INN C20 H25 SING N N 68 
A1INN C20 H26 SING N N 69 
A1INN C21 H27 SING N N 70 
A1INN C21 H28 SING N N 71 
A1INN C23 H29 SING N N 72 
A1INN C24 H30 SING N N 73 
A1INN C25 H32 SING N N 74 
A1INN C25 H31 SING N N 75 
A1INN C26 H33 SING N N 76 
A1INN C26 H34 SING N N 77 
A1INN C27 H35 SING N N 78 
A1INN C27 H36 SING N N 79 
A1INN C28 H37 SING N N 80 
A1INN C28 H38 SING N N 81 
A1INN C29 H40 SING N N 82 
A1INN C29 H39 SING N N 83 
# 
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 
A1INN InChI            InChI                1.06  "InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(37-2)27(24)38-15-8-13-32-19-22(30-31-32)12-16-39-29(35)23-11-6-7-14-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1" 
A1INN InChIKey         InChI                1.06  WLVDUSVHWUVZCC-OZXSUGGESA-N                                                                                                                                                                 
A1INN SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCCn3cc(CCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3"                                                                                                                      
A1INN SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCCn3cc(CCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3"                                                                                                                         
A1INN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCCn3cc(nn3)CCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)OC"                                                                                                                      
A1INN SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCCn3cc(nn3)CCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5)OC"                                                                                                                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INN "Create component" 2024-09-11 PDBE 
A1INN "Initial release"  2025-01-15 RCSB 
# 
