data_A1I5X
# 
_chem_comp.id                                    A1I5X 
_chem_comp.name                                  "(2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,14,17-trioxa-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                               "C26 H37 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-12 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        475.574 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5X 
_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        9QD7 
_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 
A1I5X CAU C1  C 0 1 N N N N N N -3.558  -18.161 -23.152 0.825  -3.289 -1.075 CAU A1I5X 1  
A1I5X CAV C2  C 0 1 N N N N N N -2.036  -17.951 -23.364 1.518  -4.468 -0.388 CAV A1I5X 2  
A1I5X CAW C3  C 0 1 N N N N N N -1.205  -18.912 -22.603 1.608  -4.201 1.115  CAW A1I5X 3  
A1I5X CAX C4  C 0 1 N N N N N N -1.499  -18.671 -21.054 2.413  -2.924 1.360  CAX A1I5X 4  
A1I5X CAY C5  C 0 1 N N N N N N -2.970  -18.808 -20.758 1.720  -1.745 0.673  CAY A1I5X 5  
A1I5X CAL C6  C 0 1 N N N N N N -3.801  -17.939 -21.586 1.631  -2.011 -0.831 CAL A1I5X 6  
A1I5X CAK C7  C 0 1 N N S N N N -5.292  -18.100 -21.249 0.938  -0.832 -1.517 CAK A1I5X 7  
A1I5X CAM C8  C 0 1 N N N N N N -6.067  -17.004 -21.659 1.516  0.467  -1.021 CAM A1I5X 8  
A1I5X OAO O1  O 0 1 N N N N N N -5.560  -15.837 -21.750 0.864  1.476  -1.189 OAO A1I5X 9  
A1I5X N   N1  N 0 1 N N N N N N -7.429  -17.111 -21.865 2.694  0.582  -0.411 N   A1I5X 10 
A1I5X CAT C9  C 0 1 N N N N N N -8.235  -18.263 -21.611 3.788  -0.361 -0.657 CAT A1I5X 11 
A1I5X CAS C10 C 0 1 N N N N N N -9.079  -18.436 -22.778 4.984  0.095  0.191  CAS A1I5X 12 
A1I5X CAR C11 C 0 1 N N N N N N -10.038 -17.285 -22.891 5.304  1.553  -0.125 CAR A1I5X 13 
A1I5X CB  C12 C 0 1 N N N N N N -9.348  -16.047 -23.221 4.126  2.465  0.205  CB  A1I5X 14 
A1I5X CA  C13 C 0 1 N N S N N N -8.212  -15.836 -22.180 2.884  1.667  0.566  CA  A1I5X 15 
A1I5X C   C14 C 0 1 N N N N N N -8.763  -15.161 -20.948 1.668  2.556  0.562  C   A1I5X 16 
A1I5X O   O2  O 0 1 N N N N N N -9.556  -14.215 -20.997 1.652  3.557  -0.116 O   A1I5X 17 
A1I5X OBA O3  O 0 1 N N N N N N -8.367  -15.618 -19.764 0.600  2.236  1.314  OBA A1I5X 18 
A1I5X CBC C15 C 0 1 N N N N N N -9.209  -15.168 -18.729 -0.554 3.113  1.242  CBC A1I5X 19 
A1I5X CBD C16 C 0 1 N N N N N N -8.912  -15.651 -17.251 -1.633 2.634  2.212  CBD A1I5X 20 
A1I5X OBE O4  O 0 1 N N N N N N -8.881  -16.963 -17.214 -2.821 2.298  1.490  OBE A1I5X 21 
A1I5X CBG C17 C 0 1 N N N N N N -8.614  -17.650 -15.817 -3.250 0.949  1.673  CBG A1I5X 22 
A1I5X CBF C18 C 0 1 N N N N N N -7.242  -17.347 -15.139 -4.595 0.721  0.976  CBF A1I5X 23 
A1I5X OAI O5  O 0 1 N N N N N N -6.139  -18.243 -15.752 -4.455 -0.379 0.060  OAI A1I5X 24 
A1I5X CAC C19 C 0 1 Y N N N N N -5.983  -18.252 -17.127 -3.180 -0.577 -0.380 CAC A1I5X 25 
A1I5X CAB C20 C 0 1 Y N N N N N -6.450  -19.316 -17.924 -2.730 0.076  -1.523 CAB A1I5X 26 
A1I5X OAG O6  O 0 1 N N N N N N -7.111  -20.386 -17.284 -3.589 0.828  -2.262 OAG A1I5X 27 
A1I5X CAJ C21 C 0 1 N N N N N N -6.472  -21.664 -17.341 -3.056 1.469  -3.423 CAJ A1I5X 28 
A1I5X CAA C22 C 0 1 Y N N N N N -6.188  -19.308 -19.296 -1.402 -0.041 -1.906 CAA A1I5X 29 
A1I5X CAF C23 C 0 1 Y N N N N N -5.518  -18.194 -19.849 -0.529 -0.811 -1.156 CAF A1I5X 30 
A1I5X CAE C24 C 0 1 Y N N N N N -5.091  -17.124 -19.030 -1.000 -1.550 -0.086 CAE A1I5X 31 
A1I5X CAD C25 C 0 1 Y N N N N N -5.322  -17.171 -17.673 -2.328 -1.437 0.303  CAD A1I5X 32 
A1I5X OAH O7  O 0 1 N N N N N N -4.970  -16.237 -16.766 -2.794 -2.167 1.352  OAH A1I5X 33 
A1I5X CBH C26 C 0 1 N N N N N N -4.074  -15.191 -17.120 -1.862 -3.029 2.007  CBH A1I5X 34 
A1I5X HAU H1  H 0 1 N N N N N N -4.133  -17.430 -23.739 0.761  -3.479 -2.146 HAU A1I5X 35 
A1I5X HB6 H2  H 0 1 N N N N N N -3.851  -19.179 -23.447 -0.178 -3.169 -0.666 HB6 A1I5X 36 
A1I5X HAV H3  H 0 1 N N N N N N -1.813  -18.066 -24.435 0.944  -5.378 -0.562 HAV A1I5X 37 
A1I5X HB7 H4  H 0 1 N N N N N N -1.775  -16.932 -23.043 2.522  -4.587 -0.797 HB7 A1I5X 38 
A1I5X HAW H5  H 0 1 N N N N N N -1.471  -19.942 -22.881 0.604  -4.082 1.524  HAW A1I5X 39 
A1I5X HB8 H6  H 0 1 N N N N N N -0.140  -18.739 -22.815 2.102  -5.041 1.605  HB8 A1I5X 40 
A1I5X HAX H7  H 0 1 N N N N N N -0.942  -19.412 -20.462 2.477  -2.734 2.431  HAX A1I5X 41 
A1I5X HB9 H8  H 0 1 N N N N N N -1.169  -17.659 -20.778 3.417  -3.043 0.951  HB9 A1I5X 42 
A1I5X HCA H9  H 0 1 N N N N N N -3.140  -18.553 -19.702 0.717  -1.625 1.082  HCA A1I5X 43 
A1I5X HAY H10 H 0 1 N N N N N N -3.268  -19.852 -20.936 2.294  -0.834 0.847  HAY A1I5X 44 
A1I5X HAN H11 H 0 1 N N N N N N -3.528  -16.895 -21.371 2.634  -2.131 -1.239 HAN A1I5X 45 
A1I5X HAM H12 H 0 1 N N N N N N -5.654  -19.015 -21.741 1.055  -0.908 -2.598 HAM A1I5X 46 
A1I5X HB5 H13 H 0 1 N N N N N N -8.853  -18.105 -20.715 3.486  -1.365 -0.361 HB5 A1I5X 47 
A1I5X HAT H14 H 0 1 N N N N N N -7.599  -19.149 -21.467 4.056  -0.351 -1.713 HAT A1I5X 48 
A1I5X HB4 H15 H 0 1 N N N N N N -9.645  -19.374 -22.683 4.738  -0.002 1.248  HB4 A1I5X 49 
A1I5X HAS H16 H 0 1 N N N N N N -8.450  -18.477 -23.680 5.850  -0.525 -0.039 HAS A1I5X 50 
A1I5X HB3 H17 H 0 1 N N N N N N -10.560 -17.159 -21.931 6.170  1.863  0.460  HB3 A1I5X 51 
A1I5X HAR H18 H 0 1 N N N N N N -10.771 -17.507 -23.680 5.538  1.645  -1.186 HAR A1I5X 52 
A1I5X HB1 H19 H 0 1 N N N N N N -8.920  -16.117 -24.232 4.396  3.103  1.047  HB1 A1I5X 53 
A1I5X HB2 H20 H 0 1 N N N N N N -10.054 -15.204 -23.179 3.908  3.092  -0.659 HB2 A1I5X 54 
A1I5X HA  H21 H 0 1 N N N N N N -7.500  -15.134 -22.637 3.001  1.225  1.557  HA  A1I5X 55 
A1I5X HBC H22 H 0 1 N N N N N N -9.163  -14.069 -18.727 -0.255 4.128  1.506  HBC A1I5X 56 
A1I5X HCB H23 H 0 1 N N N N N N -10.231 -15.492 -18.977 -0.951 3.107  0.227  HCB A1I5X 57 
A1I5X HBD H24 H 0 1 N N N N N N -7.940  -15.253 -16.924 -1.275 1.755  2.748  HBD A1I5X 58 
A1I5X HCC H25 H 0 1 N N N N N N -9.703  -15.284 -16.580 -1.856 3.427  2.927  HCC A1I5X 59 
A1I5X HBG H26 H 0 1 N N N N N N -9.406  -17.323 -15.128 -2.506 0.273  1.251  HBG A1I5X 60 
A1I5X HCE H27 H 0 1 N N N N N N -8.681  -18.738 -15.962 -3.356 0.745  2.738  HCE A1I5X 61 
A1I5X HBF H28 H 0 1 N N N N N N -6.983  -16.290 -15.298 -5.356 0.484  1.719  HBF A1I5X 62 
A1I5X HCD H29 H 0 1 N N N N N N -7.317  -17.548 -14.060 -4.882 1.621  0.432  HCD A1I5X 63 
A1I5X HAL H30 H 0 1 N N N N N N -7.086  -22.405 -16.808 -2.254 2.146  -3.128 HAL A1I5X 64 
A1I5X HAJ H31 H 0 1 N N N N N N -6.357  -21.970 -18.391 -2.663 0.716  -4.106 HAJ A1I5X 65 
A1I5X HAK H32 H 0 1 N N N N N N -5.481  -21.600 -16.868 -3.844 2.035  -3.920 HAK A1I5X 66 
A1I5X HAA H33 H 0 1 N N N N N N -6.491  -20.135 -19.920 -1.049 0.468  -2.790 HAA A1I5X 67 
A1I5X HAE H34 H 0 1 N N N N N N -4.586  -16.274 -19.466 -0.335 -2.214 0.446  HAE A1I5X 68 
A1I5X HCG H35 H 0 1 N N N N N N -3.913  -14.536 -16.251 -1.476 -3.756 1.293  HCG A1I5X 69 
A1I5X HBH H36 H 0 1 N N N N N N -3.113  -15.623 -17.437 -1.038 -2.438 2.406  HBH A1I5X 70 
A1I5X HCF H37 H 0 1 N N N N N N -4.503  -14.605 -17.946 -2.362 -3.551 2.823  HCF A1I5X 71 
# 
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 
A1I5X CAV CAU SING N N 1  
A1I5X CAV CAW SING N N 2  
A1I5X CB  CAR SING N N 3  
A1I5X CB  CA  SING N N 4  
A1I5X CAU CAL SING N N 5  
A1I5X CAR CAS SING N N 6  
A1I5X CAS CAT SING N N 7  
A1I5X CAW CAX SING N N 8  
A1I5X CA  N   SING N N 9  
A1I5X CA  C   SING N N 10 
A1I5X N   CAM SING N N 11 
A1I5X N   CAT SING N N 12 
A1I5X OAO CAM DOUB N N 13 
A1I5X CAM CAK SING N N 14 
A1I5X CAL CAK SING N N 15 
A1I5X CAL CAY SING N N 16 
A1I5X CAK CAF SING N N 17 
A1I5X CAX CAY SING N N 18 
A1I5X O   C   DOUB N N 19 
A1I5X C   OBA SING N N 20 
A1I5X CAF CAA DOUB Y N 21 
A1I5X CAF CAE SING Y N 22 
A1I5X OBA CBC SING N N 23 
A1I5X CAA CAB SING Y N 24 
A1I5X CAE CAD DOUB Y N 25 
A1I5X CBC CBD SING N N 26 
A1I5X CAB OAG SING N N 27 
A1I5X CAB CAC DOUB Y N 28 
A1I5X CAD CAC SING Y N 29 
A1I5X CAD OAH SING N N 30 
A1I5X CAJ OAG SING N N 31 
A1I5X CBD OBE SING N N 32 
A1I5X OBE CBG SING N N 33 
A1I5X CAC OAI SING N N 34 
A1I5X CBH OAH SING N N 35 
A1I5X CBG CBF SING N N 36 
A1I5X OAI CBF SING N N 37 
A1I5X CAU HAU SING N N 38 
A1I5X CAU HB6 SING N N 39 
A1I5X CAV HAV SING N N 40 
A1I5X CAV HB7 SING N N 41 
A1I5X CAW HAW SING N N 42 
A1I5X CAW HB8 SING N N 43 
A1I5X CAX HAX SING N N 44 
A1I5X CAX HB9 SING N N 45 
A1I5X CAY HCA SING N N 46 
A1I5X CAY HAY SING N N 47 
A1I5X CAL HAN SING N N 48 
A1I5X CAK HAM SING N N 49 
A1I5X CAT HB5 SING N N 50 
A1I5X CAT HAT SING N N 51 
A1I5X CAS HB4 SING N N 52 
A1I5X CAS HAS SING N N 53 
A1I5X CAR HB3 SING N N 54 
A1I5X CAR HAR SING N N 55 
A1I5X CB  HB1 SING N N 56 
A1I5X CB  HB2 SING N N 57 
A1I5X CA  HA  SING N N 58 
A1I5X CBC HBC SING N N 59 
A1I5X CBC HCB SING N N 60 
A1I5X CBD HBD SING N N 61 
A1I5X CBD HCC SING N N 62 
A1I5X CBG HBG SING N N 63 
A1I5X CBG HCE SING N N 64 
A1I5X CBF HBF SING N N 65 
A1I5X CBF HCD SING N N 66 
A1I5X CAJ HAL SING N N 67 
A1I5X CAJ HAJ SING N N 68 
A1I5X CAJ HAK SING N N 69 
A1I5X CAA HAA SING N N 70 
A1I5X CAE HAE SING N N 71 
A1I5X CBH HCG SING N N 72 
A1I5X CBH HBH SING N N 73 
A1I5X CBH HCF SING N N 74 
# 
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 
A1I5X InChI            InChI                1.06  "InChI=1S/C26H37NO7/c1-30-21-16-19-17-22(31-2)24(21)33-14-12-32-13-15-34-26(29)20-10-6-7-11-27(20)25(28)23(19)18-8-4-3-5-9-18/h16-18,20,23H,3-15H2,1-2H3/t20-,23-/m0/s1" 
A1I5X InChIKey         InChI                1.06  NQZNSLUZVXLYAD-REWPJTCUSA-N                                                                                                                                              
A1I5X SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCOCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                            
A1I5X SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCOCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                               
A1I5X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCOCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC"                                                                                                            
A1I5X SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCOCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1I5X 
_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})-2-cyclohexyl-19,22-dimethoxy-11,14,17-trioxa-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 
A1I5X "Create component" 2025-03-12 PDBE 
A1I5X "Initial release"  2025-12-03 RCSB 
# 
