data_A1IN0
# 
_chem_comp.id                                    A1IN0 
_chem_comp.name                                  "(2~{S},9~{S},13~{E})-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.0^{4,9}]henicosa-1(19),13,17,20-tetraene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H35 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-12 
_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                        457.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN0 
_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        9GQ2 
_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 
A1IN0 CAK C1  C 0 1 N N N N N N -2.966  12.257 19.471 1.306  -2.972 0.038  CAK A1IN0 1  
A1IN0 CAL C2  C 0 1 N N N N N N -2.222  11.060 19.912 2.261  -3.768 0.930  CAL A1IN0 2  
A1IN0 CAM C3  C 0 1 N N N N N N -1.903  11.027 21.360 3.568  -4.024 0.178  CAM A1IN0 3  
A1IN0 CAN C4  C 0 1 N N N N N N -3.224  10.856 22.002 4.213  -2.688 -0.195 CAN A1IN0 4  
A1IN0 CAO C5  C 0 1 N N N N N N -4.106  12.088 21.733 3.258  -1.892 -1.087 CAO A1IN0 5  
A1IN0 CAJ C6  C 0 1 N N N N N N -4.299  12.327 20.213 1.951  -1.636 -0.335 CAJ A1IN0 6  
A1IN0 CAI C7  C 0 1 N N S N N N -4.961  13.763 19.947 0.996  -0.840 -1.227 CAI A1IN0 7  
A1IN0 CAB C8  C 0 1 N N N N N N -6.292  13.860 20.462 1.255  0.639  -1.085 CAB A1IN0 8  
A1IN0 OAA O1  O 0 1 N N N N N N -6.892  12.802 20.707 0.578  1.397  -1.747 OAA A1IN0 9  
A1IN0 N   N1  N 0 1 N N N N N N -6.899  15.083 20.750 2.172  1.167  -0.284 N   A1IN0 10 
A1IN0 CAH C9  C 0 1 N N N N N N -6.228  16.403 20.447 3.544  0.619  -0.292 CAH A1IN0 11 
A1IN0 CAG C10 C 0 1 N N N N N N -6.449  17.409 21.515 4.357  1.416  0.738  CAG A1IN0 12 
A1IN0 CAF C11 C 0 1 N N N N N N -7.928  17.581 21.685 4.312  2.903  0.398  CAF A1IN0 13 
A1IN0 CB  C12 C 0 1 N N N N N N -8.436  16.320 22.313 2.882  3.424  0.325  CB  A1IN0 14 
A1IN0 CA  C13 C 0 1 N N S N N N -8.322  15.148 21.284 1.872  2.309  0.580  CA  A1IN0 15 
A1IN0 C   C14 C 0 1 N N N N N N -9.112  15.426 20.122 0.481  2.821  0.327  C   A1IN0 16 
A1IN0 O   O2  O 0 1 N N N N N N -10.329 15.502 20.252 0.341  3.838  -0.310 O   A1IN0 17 
A1IN0 OBA O3  O 0 1 N N N N N N -8.385  15.613 18.908 -0.611 2.187  0.782  OBA A1IN0 18 
A1IN0 CAZ C15 C 0 1 N N N N N N -8.931  16.300 17.761 -1.842 2.949  0.793  CAZ A1IN0 19 
A1IN0 CAY C16 C 0 1 N N N N N N -8.374  15.794 16.485 -3.035 2.092  0.472  CAY A1IN0 20 
A1IN0 CAX C17 C 0 1 N N N N N N -7.459  16.558 15.677 -3.425 1.148  1.288  CAX A1IN0 21 
A1IN0 CAW C18 C 0 1 N N N N N N -6.836  16.148 14.456 -4.700 0.389  0.995  CAW A1IN0 22 
A1IN0 OAV O4  O 0 1 N N N N N N -5.751  15.110 14.596 -4.332 -0.944 0.591  OAV A1IN0 23 
A1IN0 CAU C19 C 0 1 Y N N N N N -5.500  14.752 15.908 -3.049 -1.037 0.136  CAU A1IN0 24 
A1IN0 CAR C20 C 0 1 Y N N N N N -4.686  15.579 16.677 -2.780 -0.853 -1.217 CAR A1IN0 25 
A1IN0 OAS O5  O 0 1 N N N N N N -4.161  16.658 15.980 -3.801 -0.683 -2.100 OAS A1IN0 26 
A1IN0 CAT C21 C 0 1 N N N N N N -4.150  18.015 16.506 -3.449 -0.500 -3.472 CAT A1IN0 27 
A1IN0 CAQ C22 C 0 1 Y N N N N N -4.452  15.275 18.039 -1.467 -0.844 -1.662 CAQ A1IN0 28 
A1IN0 CAP C23 C 0 1 Y N N N N N -5.079  14.141 18.598 -0.431 -1.031 -0.771 CAP A1IN0 29 
A1IN0 CBG C24 C 0 1 Y N N N N N -5.954  13.353 17.795 -0.701 -1.322 0.552  CBG A1IN0 30 
A1IN0 CBD C25 C 0 1 Y N N N N N -6.143  13.624 16.445 -2.009 -1.320 1.013  CBD A1IN0 31 
A1IN0 OBE O6  O 0 1 N N N N N N -6.972  12.879 15.609 -2.273 -1.592 2.319  OBE A1IN0 32 
A1IN0 CBF C26 C 0 1 N N N N N N -7.322  11.554 16.051 -1.154 -1.874 3.162  CBF A1IN0 33 
A1IN0 HAK H1  H 0 1 N N N N N N -2.375  13.158 19.692 1.098  -3.541 -0.869 HAK A1IN0 34 
A1IN0 HB6 H2  H 0 1 N N N N N N -3.151  12.196 18.388 0.375  -2.790 0.574  HB6 A1IN0 35 
A1IN0 HAL H3  H 0 1 N N N N N N -2.828  10.173 19.674 2.469  -3.200 1.837  HAL A1IN0 36 
A1IN0 HB7 H4  H 0 1 N N N N N N -1.276  11.019 19.352 1.802  -4.720 1.196  HB7 A1IN0 37 
A1IN0 HAM H5  H 0 1 N N N N N N -1.239  10.183 21.597 4.248  -4.591 0.814  HAM A1IN0 38 
A1IN0 HB8 H6  H 0 1 N N N N N N -1.430  11.967 21.680 3.360  -4.592 -0.729 HB8 A1IN0 39 
A1IN0 HAN H7  H 0 1 N N N N N N -3.715  9.961  21.592 4.421  -2.119 0.712  HAN A1IN0 40 
A1IN0 HB9 H8  H 0 1 N N N N N N -3.088  10.736 23.087 5.144  -2.870 -0.731 HB9 A1IN0 41 
A1IN0 HCA H9  H 0 1 N N N N N N -3.628  12.974 22.176 3.717  -0.940 -1.353 HCA A1IN0 42 
A1IN0 HAO H10 H 0 1 N N N N N N -5.090  11.931 22.198 3.050  -2.460 -1.994 HAO A1IN0 43 
A1IN0 HAJ H11 H 0 1 N N N N N N -4.976  11.557 19.814 2.159  -1.067 0.572  HAJ A1IN0 44 
A1IN0 HAI H12 H 0 1 N N N N N N -4.330  14.498 20.468 1.108  -1.146 -2.268 HAI A1IN0 45 
A1IN0 HAH H13 H 0 1 N N N N N N -5.146  16.233 20.340 3.525  -0.435 -0.014 HAH A1IN0 46 
A1IN0 HB5 H14 H 0 1 N N N N N N -6.632  16.796 19.503 3.984  0.735  -1.282 HB5 A1IN0 47 
A1IN0 HAG H15 H 0 1 N N N N N N -6.003  17.058 22.457 3.937  1.258  1.731  HAG A1IN0 48 
A1IN0 HB4 H16 H 0 1 N N N N N N -5.992  18.367 21.227 5.391  1.073  0.725  HB4 A1IN0 49 
A1IN0 HAF H17 H 0 1 N N N N N N -8.138  18.441 22.338 4.853  3.458  1.164  HAF A1IN0 50 
A1IN0 HB3 H18 H 0 1 N N N N N N -8.407  17.738 20.707 4.798  3.063  -0.564 HB3 A1IN0 51 
A1IN0 HB2 H19 H 0 1 N N N N N N -9.489  16.453 22.604 2.748  4.205  1.073  HB2 A1IN0 52 
A1IN0 HB1 H20 H 0 1 N N N N N N -7.836  16.086 23.205 2.706  3.843  -0.665 HB1 A1IN0 53 
A1IN0 HA  H21 H 0 1 N N N N N N -8.604  14.197 21.759 1.945  1.997  1.628  HA  A1IN0 54 
A1IN0 HCE H22 H 0 1 N N N N N N -8.700  17.372 17.848 -1.977 3.390  1.781  HCE A1IN0 55 
A1IN0 HAZ H23 H 0 1 N N N N N N -10.022 16.160 17.751 -1.771 3.748  0.055  HAZ A1IN0 56 
A1IN0 HAY H24 H 0 1 N N N N N N -8.666  14.811 16.147 -3.570 2.262  -0.455 HAY A1IN0 57 
A1IN0 HAX H25 H 0 1 N N N N N N -7.217  17.549 16.031 -2.855 0.925  2.176  HAX A1IN0 58 
A1IN0 HCD H26 H 0 1 N N N N N N -6.394  17.039 13.986 -5.319 0.346  1.891  HCD A1IN0 59 
A1IN0 HAW H27 H 0 1 N N N N N N -7.616  15.736 13.799 -5.247 0.881  0.191  HAW A1IN0 60 
A1IN0 HCC H28 H 0 1 N N N N N N -3.684  18.689 15.772 -2.825 0.388  -3.572 HCC A1IN0 61 
A1IN0 HAT H29 H 0 1 N N N N N N -5.182  18.341 16.700 -2.898 -1.372 -3.826 HAT A1IN0 62 
A1IN0 HCB H30 H 0 1 N N N N N N -3.575  18.040 17.444 -4.354 -0.376 -4.067 HCB A1IN0 63 
A1IN0 HAQ H31 H 0 1 N N N N N N -3.806  15.899 18.639 -1.255 -0.690 -2.710 HAQ A1IN0 64 
A1IN0 HBG H32 H 0 1 N N N N N N -6.482  12.526 18.246 0.108  -1.553 1.229  HBG A1IN0 65 
A1IN0 HCG H33 H 0 1 N N N N N N -7.975  11.078 15.305 -1.503 -2.073 4.175  HCG A1IN0 66 
A1IN0 HBF H34 H 0 1 N N N N N N -6.408  10.955 16.173 -0.623 -2.747 2.782  HBF A1IN0 67 
A1IN0 HCF H35 H 0 1 N N N N N N -7.850  11.616 17.014 -0.481 -1.016 3.172  HCF A1IN0 68 
# 
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 
A1IN0 CAW OAV SING N N 1  
A1IN0 CAW CAX SING N N 2  
A1IN0 OAV CAU SING N N 3  
A1IN0 OBE CBF SING N N 4  
A1IN0 OBE CBD SING N N 5  
A1IN0 CAX CAY DOUB N E 6  
A1IN0 CAU CBD DOUB Y N 7  
A1IN0 CAU CAR SING Y N 8  
A1IN0 OAS CAT SING N N 9  
A1IN0 OAS CAR SING N N 10 
A1IN0 CBD CBG SING Y N 11 
A1IN0 CAY CAZ SING N N 12 
A1IN0 CAR CAQ DOUB Y N 13 
A1IN0 CAZ OBA SING N N 14 
A1IN0 CBG CAP DOUB Y N 15 
A1IN0 CAQ CAP SING Y N 16 
A1IN0 CAP CAI SING N N 17 
A1IN0 OBA C   SING N N 18 
A1IN0 CAK CAL SING N N 19 
A1IN0 CAK CAJ SING N N 20 
A1IN0 CAL CAM SING N N 21 
A1IN0 CAI CAJ SING N N 22 
A1IN0 CAI CAB SING N N 23 
A1IN0 C   O   DOUB N N 24 
A1IN0 C   CA  SING N N 25 
A1IN0 CAJ CAO SING N N 26 
A1IN0 CAH N   SING N N 27 
A1IN0 CAH CAG SING N N 28 
A1IN0 CAB OAA DOUB N N 29 
A1IN0 CAB N   SING N N 30 
A1IN0 N   CA  SING N N 31 
A1IN0 CA  CB  SING N N 32 
A1IN0 CAM CAN SING N N 33 
A1IN0 CAG CAF SING N N 34 
A1IN0 CAF CB  SING N N 35 
A1IN0 CAO CAN SING N N 36 
A1IN0 CAK HAK SING N N 37 
A1IN0 CAK HB6 SING N N 38 
A1IN0 CAL HAL SING N N 39 
A1IN0 CAL HB7 SING N N 40 
A1IN0 CAM HAM SING N N 41 
A1IN0 CAM HB8 SING N N 42 
A1IN0 CAN HAN SING N N 43 
A1IN0 CAN HB9 SING N N 44 
A1IN0 CAO HCA SING N N 45 
A1IN0 CAO HAO SING N N 46 
A1IN0 CAJ HAJ SING N N 47 
A1IN0 CAI HAI SING N N 48 
A1IN0 CAH HAH SING N N 49 
A1IN0 CAH HB5 SING N N 50 
A1IN0 CAG HAG SING N N 51 
A1IN0 CAG HB4 SING N N 52 
A1IN0 CAF HAF SING N N 53 
A1IN0 CAF HB3 SING N N 54 
A1IN0 CB  HB2 SING N N 55 
A1IN0 CB  HB1 SING N N 56 
A1IN0 CA  HA  SING N N 57 
A1IN0 CAZ HCE SING N N 58 
A1IN0 CAZ HAZ SING N N 59 
A1IN0 CAY HAY SING N N 60 
A1IN0 CAX HAX SING N N 61 
A1IN0 CAW HCD SING N N 62 
A1IN0 CAW HAW SING N N 63 
A1IN0 CAT HCC SING N N 64 
A1IN0 CAT HAT SING N N 65 
A1IN0 CAT HCB SING N N 66 
A1IN0 CAQ HAQ SING N N 67 
A1IN0 CBG HBG SING N N 68 
A1IN0 CBF HCG SING N N 69 
A1IN0 CBF HBF SING N N 70 
A1IN0 CBF HCF SING N N 71 
# 
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 
A1IN0 InChI            InChI                1.06  "InChI=1S/C26H35NO6/c1-30-21-16-19-17-22(31-2)24(21)32-14-8-9-15-33-26(29)20-12-6-7-13-27(20)25(28)23(19)18-10-4-3-5-11-18/h8-9,16-18,20,23H,3-7,10-15H2,1-2H3/b9-8+/t20-,23-/m0/s1" 
A1IN0 InChIKey         InChI                1.06  DSNQSCQMELPHCS-WWQISKJESA-N                                                                                                                                                          
A1IN0 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OC\C=C\COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                      
A1IN0 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCC=CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                           
A1IN0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OC/C=C/COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC"                                                                                                                      
A1IN0 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCC=CCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IN0 
_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},13~{E})-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.0^{4,9}]henicosa-1(19),13,17,20-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 
A1IN0 "Create component" 2024-09-12 PDBE 
A1IN0 "Initial release"  2025-01-15 RCSB 
# 
