data_A1IN8
# 
_chem_comp.id                                    A1IN8 
_chem_comp.name                                  "(2~{S},9~{S},14~{S},15~{S})-2-cyclohexyl-19,22-dimethoxy-14,15-bis(oxidanyl)-11,17-dioxa-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 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                        505.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN8 
_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        9GQB 
_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 
A1IN8 C4  C1  C 0 1 Y N N N N N 5.036  -13.626 18.080 -0.923 0.981  -0.416 C4  A1IN8 1  
A1IN8 C14 C2  C 0 1 N N N N N N 9.152  -14.931 19.737 0.837  -2.997 0.141  C14 A1IN8 2  
A1IN8 C5  C3  C 0 1 Y N N N N N 5.762  -12.778 17.253 -0.320 1.450  0.738  C5  A1IN8 3  
A1IN8 C6  C4  C 0 1 Y N N N N N 5.958  -13.074 15.908 0.887  2.125  0.666  C6  A1IN8 4  
A1IN8 C11 C5  C 0 1 N N S N N N 8.721  -15.751 14.812 4.517  -0.218 0.105  C11 A1IN8 5  
A1IN8 C7  C6  C 0 1 N N N N N N 7.323  -11.143 15.557 0.802  2.332  3.034  C7  A1IN8 6  
A1IN8 C8  C7  C 0 1 Y N N N N N 5.335  -14.168 15.338 1.491  2.334  -0.568 C8  A1IN8 7  
A1IN8 C9  C8  C 0 1 N N N N N N 6.305  -15.776 13.888 3.814  2.175  -0.113 C9  A1IN8 8  
A1IN8 C10 C9  C 0 1 N N S N N N 7.672  -15.127 13.882 3.339  0.754  0.203  C10 A1IN8 9  
A1IN8 C12 C10 C 0 1 N N N N N N 8.346  -15.726 16.283 4.149  -1.532 0.799  C12 A1IN8 10 
A1IN8 C13 C11 C 0 1 N N N N N N 9.288  -15.109 17.303 3.101  -2.275 -0.034 C13 A1IN8 11 
A1IN8 N1  N1  N 0 1 N N N N N N 6.733  -14.640 20.517 -1.426 -2.141 0.014  N1  A1IN8 12 
A1IN8 C3  C12 C 0 1 Y N N N N N 4.345  -14.658 17.502 -0.351 1.223  -1.648 C3  A1IN8 13 
A1IN8 C1  C13 C 0 1 N N N N N N 2.976  -16.676 16.194 0.720  1.668  -4.092 C1  A1IN8 14 
A1IN8 O1  O1  O 0 1 N N N N N N 3.994  -15.992 15.491 1.425  2.141  -2.942 O1  A1IN8 15 
A1IN8 C2  C14 C 0 1 Y N N N N N 4.545  -14.957 16.147 0.859  1.901  -1.729 C2  A1IN8 16 
A1IN8 O2  O2  O 0 1 N N N N N N 6.754  -12.333 15.082 1.480  2.582  1.801  O2  A1IN8 17 
A1IN8 O3  O3  O 0 1 N N N N N N 5.414  -14.652 14.053 2.713  2.931  -0.632 O3  A1IN8 18 
A1IN8 O4  O4  O 0 1 N N N N N N 8.180  -15.040 12.559 2.800  0.716  1.526  O4  A1IN8 19 
A1IN8 O5  O5  O 0 1 N N N N N N 9.959  -15.069 14.713 5.661  0.354  0.742  O5  A1IN8 20 
A1IN8 O6  O6  O 0 1 N N N N N N 8.519  -15.053 18.560 1.827  -2.259 0.663  O6  A1IN8 21 
A1IN8 O7  O7  O 0 1 N N N N N N 10.337 -14.986 19.900 1.040  -3.659 -0.849 O7  A1IN8 22 
A1IN8 C15 C15 C 0 1 N N S N N N 8.167  -14.713 20.871 -0.530 -3.009 0.784  C15 A1IN8 23 
A1IN8 C16 C16 C 0 1 N N N N N N 8.443  -15.847 21.855 -1.077 -4.436 0.778  C16 A1IN8 24 
A1IN8 C17 C17 C 0 1 N N N N N N 7.866  -17.148 21.335 -1.310 -4.881 -0.669 C17 A1IN8 25 
A1IN8 C18 C18 C 0 1 N N N N N N 6.398  -17.019 21.295 -2.342 -3.963 -1.325 C18 A1IN8 26 
A1IN8 C19 C19 C 0 1 N N N N N N 5.995  -15.922 20.263 -1.814 -2.525 -1.349 C19 A1IN8 27 
A1IN8 C20 C20 C 0 1 N N N N N N 6.226  -13.423 20.154 -1.907 -1.012 0.554  C20 A1IN8 28 
A1IN8 O8  O8  O 0 1 N N N N N N 6.912  -12.416 20.211 -2.102 -0.958 1.750  O8  A1IN8 29 
A1IN8 C21 C21 C 0 1 N N S N N N 4.838  -13.265 19.556 -2.209 0.192  -0.304 C21 A1IN8 30 
A1IN8 C22 C22 C 0 1 N N N N N N 4.244  -11.873 19.900 -3.291 1.048  0.357  C22 A1IN8 31 
A1IN8 C23 C23 C 0 1 N N N N N N 3.927  -11.756 21.407 -4.586 0.239  0.464  C23 A1IN8 32 
A1IN8 C24 C24 C 0 1 N N N N N N 3.184  -10.391 21.635 -5.668 1.095  1.126  C24 A1IN8 33 
A1IN8 C25 C25 C 0 1 N N N N N N 1.918  -10.280 20.805 -5.917 2.346  0.280  C25 A1IN8 34 
A1IN8 C26 C26 C 0 1 N N N N N N 2.306  -10.343 19.359 -4.623 3.154  0.173  C26 A1IN8 35 
A1IN8 C27 C27 C 0 1 N N N N N N 2.942  -11.674 19.136 -3.540 2.299  -0.488 C27 A1IN8 36 
A1IN8 H5  H1  H 0 1 N N N N N N 6.182  -11.871 17.662 -0.792 1.289  1.696  H5  A1IN8 37 
A1IN8 H13 H2  H 0 1 N N N N N N 8.857  -16.801 14.512 4.742  -0.411 -0.944 H13 A1IN8 38 
A1IN8 H7  H3  H 0 1 N N N N N N 7.928  -10.683 14.762 1.381  2.748  3.859  H7  A1IN8 39 
A1IN8 H8  H4  H 0 1 N N N N N N 6.524  -10.449 15.858 -0.183 2.799  3.009  H8  A1IN8 40 
A1IN8 H6  H5  H 0 1 N N N N N N 7.963  -11.363 16.424 0.690  1.257  3.175  H6  A1IN8 41 
A1IN8 H10 H6  H 0 1 N N N N N N 6.111  -16.299 12.940 4.183  2.647  0.798  H10 A1IN8 42 
A1IN8 H9  H7  H 0 1 N N N N N N 6.207  -16.484 14.724 4.612  2.138  -0.854 H9  A1IN8 43 
A1IN8 H11 H8  H 0 1 N N N N N N 7.524  -14.098 14.242 2.568  0.463  -0.511 H11 A1IN8 44 
A1IN8 H15 H9  H 0 1 N N N N N N 7.396  -15.177 16.358 5.040  -2.151 0.898  H15 A1IN8 45 
A1IN8 H16 H10 H 0 1 N N N N N N 8.191  -16.772 16.588 3.743  -1.319 1.788  H16 A1IN8 46 
A1IN8 H17 H11 H 0 1 N N N N N N 10.184 -15.734 17.427 2.992  -1.785 -1.001 H17 A1IN8 47 
A1IN8 H18 H12 H 0 1 N N N N N N 9.587  -14.098 16.989 3.420  -3.306 -0.183 H18 A1IN8 48 
A1IN8 H4  H13 H 0 1 N N N N N N 3.649  -15.239 18.088 -0.843 0.886  -2.548 H4  A1IN8 49 
A1IN8 H2  H14 H 0 1 N N N N N N 2.593  -17.500 15.575 1.280  1.925  -4.991 H2  A1IN8 50 
A1IN8 H3  H15 H 0 1 N N N N N N 3.386  -17.081 17.131 0.609  0.586  -4.030 H3  A1IN8 51 
A1IN8 H1  H16 H 0 1 N N N N N N 2.157  -15.979 16.424 -0.264 2.133  -4.131 H1  A1IN8 52 
A1IN8 H12 H17 H 0 1 N N N N N N 9.037  -14.631 12.575 3.444  0.913  2.219  H12 A1IN8 53 
A1IN8 H14 H18 H 0 1 N N N N N N 10.591 -15.472 15.296 6.446  -0.210 0.720  H14 A1IN8 54 
A1IN8 H19 H19 H 0 1 N N N N N N 8.441  -13.772 21.370 -0.462 -2.642 1.807  H19 A1IN8 55 
A1IN8 H20 H20 H 0 1 N N N N N N 9.530  -15.958 21.985 -0.357 -5.104 1.253  H20 A1IN8 56 
A1IN8 H21 H21 H 0 1 N N N N N N 7.981  -15.607 22.824 -2.019 -4.468 1.326  H21 A1IN8 57 
A1IN8 H23 H22 H 0 1 N N N N N N 8.149  -17.974 22.004 -0.372 -4.827 -1.221 H23 A1IN8 58 
A1IN8 H22 H23 H 0 1 N N N N N N 8.250  -17.347 20.324 -1.679 -5.907 -0.679 H22 A1IN8 59 
A1IN8 H25 H24 H 0 1 N N N N N N 6.028  -16.737 22.292 -2.528 -4.298 -2.346 H25 A1IN8 60 
A1IN8 H24 H25 H 0 1 N N N N N N 5.954  -17.981 20.998 -3.271 -3.997 -0.757 H24 A1IN8 61 
A1IN8 H27 H26 H 0 1 N N N N N N 4.914  -15.735 20.342 -2.594 -1.855 -1.710 H27 A1IN8 62 
A1IN8 H26 H27 H 0 1 N N N N N N 6.233  -16.278 19.250 -0.946 -2.466 -2.006 H26 A1IN8 63 
A1IN8 H28 H28 H 0 1 N N N N N N 4.184  -14.027 20.006 -2.538 -0.126 -1.293 H28 A1IN8 64 
A1IN8 H29 H29 H 0 1 N N N N N N 4.963  -11.091 19.616 -2.963 1.342  1.354  H29 A1IN8 65 
A1IN8 H30 H30 H 0 1 N N N N N N 3.282  -12.590 21.720 -4.914 -0.055 -0.533 H30 A1IN8 66 
A1IN8 H31 H31 H 0 1 N N N N N N 4.860  -11.776 21.989 -4.409 -0.652 1.067  H31 A1IN8 67 
A1IN8 H33 H32 H 0 1 N N N N N N 3.861  -9.569  21.359 -6.591 0.519  1.202  H33 A1IN8 68 
A1IN8 H32 H33 H 0 1 N N N N N N 2.918  -10.306 22.699 -5.340 1.389  2.122  H32 A1IN8 69 
A1IN8 H35 H34 H 0 1 N N N N N N 1.416  -9.324  21.016 -6.245 2.051  -0.717 H35 A1IN8 70 
A1IN8 H34 H35 H 0 1 N N N N N N 1.239  -11.111 21.046 -6.688 2.955  0.751  H34 A1IN8 71 
A1IN8 H37 H36 H 0 1 N N N N N N 3.019  -9.539  19.124 -4.800 4.045  -0.429 H37 A1IN8 72 
A1IN8 H36 H37 H 0 1 N N N N N N 1.414  -10.239 18.724 -4.295 3.449  1.170  H36 A1IN8 73 
A1IN8 H38 H38 H 0 1 N N N N N N 2.233  -12.454 19.452 -2.618 2.875  -0.564 H38 A1IN8 74 
A1IN8 H39 H39 H 0 1 N N N N N N 3.151  -11.782 18.061 -3.868 2.004  -1.485 H39 A1IN8 75 
# 
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 
A1IN8 O4  C10 SING N N 1  
A1IN8 C10 C9  SING N N 2  
A1IN8 C10 C11 SING N N 3  
A1IN8 C9  O3  SING N N 4  
A1IN8 O3  C8  SING N N 5  
A1IN8 O5  C11 SING N N 6  
A1IN8 C11 C12 SING N N 7  
A1IN8 O2  C7  SING N N 8  
A1IN8 O2  C6  SING N N 9  
A1IN8 C8  C6  DOUB Y N 10 
A1IN8 C8  C2  SING Y N 11 
A1IN8 O1  C2  SING N N 12 
A1IN8 O1  C1  SING N N 13 
A1IN8 C6  C5  SING Y N 14 
A1IN8 C2  C3  DOUB Y N 15 
A1IN8 C12 C13 SING N N 16 
A1IN8 C5  C4  DOUB Y N 17 
A1IN8 C13 O6  SING N N 18 
A1IN8 C3  C4  SING Y N 19 
A1IN8 C4  C21 SING N N 20 
A1IN8 O6  C14 SING N N 21 
A1IN8 C27 C26 SING N N 22 
A1IN8 C27 C22 SING N N 23 
A1IN8 C26 C25 SING N N 24 
A1IN8 C21 C22 SING N N 25 
A1IN8 C21 C20 SING N N 26 
A1IN8 C14 O7  DOUB N N 27 
A1IN8 C14 C15 SING N N 28 
A1IN8 C22 C23 SING N N 29 
A1IN8 C20 O8  DOUB N N 30 
A1IN8 C20 N1  SING N N 31 
A1IN8 C19 N1  SING N N 32 
A1IN8 C19 C18 SING N N 33 
A1IN8 N1  C15 SING N N 34 
A1IN8 C25 C24 SING N N 35 
A1IN8 C15 C16 SING N N 36 
A1IN8 C18 C17 SING N N 37 
A1IN8 C17 C16 SING N N 38 
A1IN8 C23 C24 SING N N 39 
A1IN8 C5  H5  SING N N 40 
A1IN8 C11 H13 SING N N 41 
A1IN8 C7  H7  SING N N 42 
A1IN8 C7  H8  SING N N 43 
A1IN8 C7  H6  SING N N 44 
A1IN8 C9  H10 SING N N 45 
A1IN8 C9  H9  SING N N 46 
A1IN8 C10 H11 SING N N 47 
A1IN8 C12 H15 SING N N 48 
A1IN8 C12 H16 SING N N 49 
A1IN8 C13 H17 SING N N 50 
A1IN8 C13 H18 SING N N 51 
A1IN8 C3  H4  SING N N 52 
A1IN8 C1  H2  SING N N 53 
A1IN8 C1  H3  SING N N 54 
A1IN8 C1  H1  SING N N 55 
A1IN8 O4  H12 SING N N 56 
A1IN8 O5  H14 SING N N 57 
A1IN8 C15 H19 SING N N 58 
A1IN8 C16 H20 SING N N 59 
A1IN8 C16 H21 SING N N 60 
A1IN8 C17 H23 SING N N 61 
A1IN8 C17 H22 SING N N 62 
A1IN8 C18 H25 SING N N 63 
A1IN8 C18 H24 SING N N 64 
A1IN8 C19 H27 SING N N 65 
A1IN8 C19 H26 SING N N 66 
A1IN8 C21 H28 SING N N 67 
A1IN8 C22 H29 SING N N 68 
A1IN8 C23 H30 SING N N 69 
A1IN8 C23 H31 SING N N 70 
A1IN8 C24 H33 SING N N 71 
A1IN8 C24 H32 SING N N 72 
A1IN8 C25 H35 SING N N 73 
A1IN8 C25 H34 SING N N 74 
A1IN8 C26 H37 SING N N 75 
A1IN8 C26 H36 SING N N 76 
A1IN8 C27 H38 SING N N 77 
A1IN8 C27 H39 SING N N 78 
# 
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 
A1IN8 InChI            InChI                1.06  "InChI=1S/C27H39NO8/c1-33-22-14-18-15-23(34-2)25(22)36-16-21(30)20(29)11-13-35-27(32)19-10-6-7-12-28(19)26(31)24(18)17-8-4-3-5-9-17/h14-15,17,19-21,24,29-30H,3-13,16H2,1-2H3/t19-,20-,21-,24-/m0/s1" 
A1IN8 InChIKey         InChI                1.06  VGRWNHKZMUCYKZ-CIEVZJJWSA-N                                                                                                                                                                           
A1IN8 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OC[C@H](O)[C@@H](O)CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                          
A1IN8 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OC[CH](O)[CH](O)CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                                
A1IN8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OC[C@@H]([C@H](CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)O)O)OC"                                                                                                                          
A1IN8 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCC(C(CCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)O)O)OC"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IN8 
_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~{S})-2-cyclohexyl-19,22-dimethoxy-14,15-bis(oxidanyl)-11,17-dioxa-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 
A1IN8 "Create component" 2024-09-12 PDBE 
A1IN8 "Initial release"  2025-01-15 RCSB 
# 
