data_A1IN2
# 
_chem_comp.id                                    A1IN2 
_chem_comp.name                                  "(2~{S},9~{S},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H39 N O7" 
_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                        501.612 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN2 
_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        9GQ4 
_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 
A1IN2 CAK C1  C 0 1 N N N N N N -3.731  12.024 19.093 -1.073 -2.588 -1.148 CAK A1IN2 1  
A1IN2 CAL C2  C 0 1 N N N N N N -3.103  10.831 19.576 -1.729 -3.806 -1.801 CAL A1IN2 2  
A1IN2 CAM C3  C 0 1 N N N N N N -2.721  10.842 21.042 -1.695 -4.987 -0.830 CAM A1IN2 3  
A1IN2 CAN C4  C 0 1 N N N N N N -3.969  11.038 21.883 -2.456 -4.620 0.446  CAN A1IN2 4  
A1IN2 CAO C5  C 0 1 N N N N N N -4.662  12.269 21.511 -1.800 -3.402 1.099  CAO A1IN2 5  
A1IN2 CAJ C6  C 0 1 N N N N N N -4.987  12.310 19.961 -1.835 -2.221 0.127  CAJ A1IN2 6  
A1IN2 CAI C7  C 0 1 N N S N N N -5.704  13.648 19.639 -1.178 -1.004 0.781  CAI A1IN2 7  
A1IN2 CAB C8  C 0 1 N N N N N N -7.064  13.732 20.150 -1.647 0.251  0.095  CAB A1IN2 8  
A1IN2 OAA O1  O 0 1 N N N N N N -7.691  12.742 20.458 -0.870 0.885  -0.587 OAA A1IN2 9  
A1IN2 N   N1  N 0 1 N N N N N N -7.615  14.908 20.525 -2.913 0.679  0.228  N   A1IN2 10 
A1IN2 CAH C9  C 0 1 N N N N N N -6.903  16.189 20.149 -3.898 -0.076 1.012  CAH A1IN2 11 
A1IN2 CAG C10 C 0 1 N N N N N N -7.053  17.300 21.165 -5.236 -0.075 0.277  CAG A1IN2 12 
A1IN2 CAF C11 C 0 1 N N N N N N -8.541  17.447 21.457 -5.725 1.333  -0.016 CAF A1IN2 13 
A1IN2 CB  C12 C 0 1 N N N N N N -8.992  16.146 22.084 -4.652 2.392  0.185  CB  A1IN2 14 
A1IN2 CA  C13 C 0 1 N N S N N N -8.991  14.998 21.099 -3.321 1.937  -0.416 CA  A1IN2 15 
A1IN2 C   C14 C 0 1 N N N N N N -9.971  15.157 20.032 -2.262 2.984  -0.176 C   A1IN2 16 
A1IN2 O   O2  O 0 1 N N N N N N -11.154 15.194 20.276 -2.436 3.851  0.647  O   A1IN2 17 
A1IN2 OBB O3  O 0 1 N N N N N N -9.462  15.232 18.730 -1.120 2.943  -0.888 OBB A1IN2 18 
A1IN2 CBA C15 C 0 1 N N N N N N -10.480 15.172 17.688 -0.133 3.966  -0.594 CBA A1IN2 19 
A1IN2 CAZ C16 C 0 1 N N N N N N -9.792  15.355 16.451 1.150  3.310  -0.073 CAZ A1IN2 20 
A1IN2 OAY O4  O 0 1 N N N N N N -9.726  16.824 16.286 2.198  3.510  -1.025 OAY A1IN2 21 
A1IN2 CAX C17 C 0 1 N N N N N N -9.206  17.179 14.982 3.514  3.434  -0.476 CAX A1IN2 22 
A1IN2 CBI C18 C 0 1 N N N N N N -7.820  16.910 14.648 4.176  2.153  -0.916 CBI A1IN2 23 
A1IN2 CAW C19 C 0 1 N N N N N N -7.406  15.949 13.681 4.330  1.171  -0.061 CAW A1IN2 24 
A1IN2 CBJ C20 C 0 1 N N N N N N -6.100  15.622 13.335 4.997  -0.108 -0.498 CBJ A1IN2 25 
A1IN2 OAV O5  O 0 1 N N N N N N -5.687  14.350 13.975 4.429  -1.214 0.211  OAV A1IN2 26 
A1IN2 CAU C21 C 0 1 Y N N N N N -5.741  14.196 15.343 3.077  -1.194 0.359  CAU A1IN2 27 
A1IN2 CAR C22 C 0 1 Y N N N N N -6.619  13.289 15.936 2.513  -0.925 1.600  CAR A1IN2 28 
A1IN2 OAS O6  O 0 1 N N N N N N -7.448  12.680 15.067 3.311  -0.710 2.680  OAS A1IN2 29 
A1IN2 CAT C23 C 0 1 N N N N N N -8.302  11.722 15.666 2.662  -0.439 3.923  CAT A1IN2 30 
A1IN2 CAQ C24 C 0 1 Y N N N N N -6.653  13.119 17.368 1.134  -0.877 1.735  CAQ A1IN2 31 
A1IN2 CAP C25 C 0 1 Y N N N N N -5.755  13.856 18.161 0.320  -1.099 0.640  CAP A1IN2 32 
A1IN2 CBH C26 C 0 1 Y N N N N N -4.862  14.732 17.532 0.877  -1.397 -0.590 CBH A1IN2 33 
A1IN2 CBE C27 C 0 1 Y N N N N N -4.816  14.893 16.135 2.255  -1.446 -0.733 CBE A1IN2 34 
A1IN2 OBF O7  O 0 1 N N N N N N -3.965  15.747 15.491 2.802  -1.742 -1.942 OBF A1IN2 35 
A1IN2 CBG C28 C 0 1 N N N N N N -2.864  16.323 16.244 1.898  -1.990 -3.020 CBG A1IN2 36 
A1IN2 HAK H1  H 0 1 N N N N N N -3.029  12.868 19.167 -0.038 -2.823 -0.898 HAK A1IN2 37 
A1IN2 HB6 H2  H 0 1 N N N N N N -4.030  11.887 18.043 -1.097 -1.747 -1.840 HB6 A1IN2 38 
A1IN2 HAL H3  H 0 1 N N N N N N -3.797  9.993  19.413 -2.764 -3.571 -2.051 HAL A1IN2 39 
A1IN2 HB7 H4  H 0 1 N N N N N N -2.187  10.668 18.989 -1.186 -4.067 -2.710 HB7 A1IN2 40 
A1IN2 HAM H5  H 0 1 N N N N N N -2.247  9.885  21.305 -2.162 -5.854 -1.295 HAM A1IN2 41 
A1IN2 HB8 H6  H 0 1 N N N N N N -2.017  11.665 21.232 -0.660 -5.222 -0.580 HB8 A1IN2 42 
A1IN2 HAN H7  H 0 1 N N N N N N -4.645  10.184 21.729 -3.491 -4.385 0.196  HAN A1IN2 43 
A1IN2 HB9 H8  H 0 1 N N N N N N -3.683  11.092 22.944 -2.432 -5.462 1.138  HB9 A1IN2 44 
A1IN2 HCA H9  H 0 1 N N N N N N -4.024  13.128 21.765 -2.343 -3.141 2.008  HCA A1IN2 45 
A1IN2 HAO H10 H 0 1 N N N N N N -5.604  12.333 22.075 -0.766 -3.638 1.349  HAO A1IN2 46 
A1IN2 HAJ H11 H 0 1 N N N N N N -5.707  11.501 19.766 -2.869 -1.986 -0.122 HAJ A1IN2 47 
A1IN2 HAI H12 H 0 1 N N N N N N -5.108  14.460 20.082 -1.447 -0.966 1.837  HAI A1IN2 48 
A1IN2 HAH H13 H 0 1 N N N N N N -5.832  15.968 20.034 -3.554 -1.102 1.138  HAH A1IN2 49 
A1IN2 HB5 H14 H 0 1 N N N N N N -7.309  16.541 19.189 -4.020 0.390  1.990  HB5 A1IN2 50 
A1IN2 HAG H15 H 0 1 N N N N N N -6.512  17.043 22.087 -5.123 -0.614 -0.664 HAG A1IN2 51 
A1IN2 HB4 H16 H 0 1 N N N N N N -6.655  18.240 20.756 -5.977 -0.587 0.890  HB4 A1IN2 52 
A1IN2 HAF H17 H 0 1 N N N N N N -8.710  18.282 22.153 -6.070 1.376  -1.049 HAF A1IN2 53 
A1IN2 HB3 H18 H 0 1 N N N N N N -9.094  17.630 20.524 -6.566 1.556  0.641  HB3 A1IN2 54 
A1IN2 HB2 H19 H 0 1 N N N N N N -10.013 16.277 22.473 -4.966 3.318  -0.298 HB2 A1IN2 55 
A1IN2 HB1 H20 H 0 1 N N N N N N -8.313  15.900 22.913 -4.520 2.571  1.252  HB1 A1IN2 56 
A1IN2 HA  H21 H 0 1 N N N N N N -9.204  14.069 21.648 -3.441 1.770  -1.484 HA  A1IN2 57 
A1IN2 HCF H22 H 0 1 N N N N N N -11.223 15.970 17.833 0.090  4.526  -1.502 HCF A1IN2 58 
A1IN2 HBA H23 H 0 1 N N N N N N -10.985 14.195 17.703 -0.527 4.644  0.163  HBA A1IN2 59 
A1IN2 HCE H24 H 0 1 N N N N N N -10.350 14.894 15.622 1.430  3.763  0.878  HCE A1IN2 60 
A1IN2 HAZ H25 H 0 1 N N N N N N -8.782  14.922 16.499 0.982  2.243  0.067  HAZ A1IN2 61 
A1IN2 HCD H26 H 0 1 N N N N N N -9.354  18.263 14.867 4.101  4.283  -0.824 HCD A1IN2 62 
A1IN2 HAX H27 H 0 1 N N N N N N -9.819  16.645 14.241 3.455  3.455  0.612  HAX A1IN2 63 
A1IN2 HBI H28 H 0 1 N N N N N N -7.056  17.472 15.164 4.534  2.046  -1.928 HBI A1IN2 64 
A1IN2 HAW H29 H 0 1 N N N N N N -8.190  15.418 13.162 3.985  1.291  0.955  HAW A1IN2 65 
A1IN2 HBJ H30 H 0 1 N N N N N N -6.033  15.514 12.242 4.846  -0.247 -1.569 HBJ A1IN2 66 
A1IN2 HCI H31 H 0 1 N N N N N N -5.427  16.427 13.666 6.064  -0.051 -0.287 HCI A1IN2 67 
A1IN2 HCC H32 H 0 1 N N N N N N -8.945  11.271 14.896 3.412  -0.287 4.699  HCC A1IN2 68 
A1IN2 HAT H33 H 0 1 N N N N N N -7.696  10.938 16.143 2.051  0.458  3.827  HAT A1IN2 69 
A1IN2 HCB H34 H 0 1 N N N N N N -8.929  12.213 16.425 2.027  -1.283 4.193  HCB A1IN2 70 
A1IN2 HAQ H35 H 0 1 N N N N N N -7.356  12.437 17.824 0.694  -0.666 2.698  HAQ A1IN2 71 
A1IN2 HBH H36 H 0 1 N N N N N N -4.182  15.307 18.143 0.238  -1.592 -1.439 HBH A1IN2 72 
A1IN2 HCH H37 H 0 1 N N N N N N -2.276  16.983 15.589 1.261  -2.839 -2.772 HCH A1IN2 73 
A1IN2 HBG H38 H 0 1 N N N N N N -3.262  16.905 17.088 1.279  -1.108 -3.186 HBG A1IN2 74 
A1IN2 HCG H39 H 0 1 N N N N N N -2.220  15.517 16.626 2.463  -2.213 -3.925 HCG A1IN2 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 
A1IN2 CBJ CAW SING N N 1  
A1IN2 CBJ OAV SING N N 2  
A1IN2 CAW CBI DOUB N E 3  
A1IN2 OAV CAU SING N N 4  
A1IN2 CBI CAX SING N N 5  
A1IN2 CAX OAY SING N N 6  
A1IN2 OAS CAT SING N N 7  
A1IN2 OAS CAR SING N N 8  
A1IN2 CAU CAR DOUB Y N 9  
A1IN2 CAU CBE SING Y N 10 
A1IN2 OBF CBE SING N N 11 
A1IN2 OBF CBG SING N N 12 
A1IN2 CAR CAQ SING Y N 13 
A1IN2 CBE CBH DOUB Y N 14 
A1IN2 OAY CAZ SING N N 15 
A1IN2 CAZ CBA SING N N 16 
A1IN2 CAQ CAP DOUB Y N 17 
A1IN2 CBH CAP SING Y N 18 
A1IN2 CBA OBB SING N N 19 
A1IN2 CAP CAI SING N N 20 
A1IN2 OBB C   SING N N 21 
A1IN2 CAK CAL SING N N 22 
A1IN2 CAK CAJ SING N N 23 
A1IN2 CAL CAM SING N N 24 
A1IN2 CAI CAJ SING N N 25 
A1IN2 CAI CAB SING N N 26 
A1IN2 CAJ CAO SING N N 27 
A1IN2 C   O   DOUB N N 28 
A1IN2 C   CA  SING N N 29 
A1IN2 CAH N   SING N N 30 
A1IN2 CAH CAG SING N N 31 
A1IN2 CAB OAA DOUB N N 32 
A1IN2 CAB N   SING N N 33 
A1IN2 N   CA  SING N N 34 
A1IN2 CAM CAN SING N N 35 
A1IN2 CA  CB  SING N N 36 
A1IN2 CAG CAF SING N N 37 
A1IN2 CAF CB  SING N N 38 
A1IN2 CAO CAN SING N N 39 
A1IN2 CAK HAK SING N N 40 
A1IN2 CAK HB6 SING N N 41 
A1IN2 CAL HAL SING N N 42 
A1IN2 CAL HB7 SING N N 43 
A1IN2 CAM HAM SING N N 44 
A1IN2 CAM HB8 SING N N 45 
A1IN2 CAN HAN SING N N 46 
A1IN2 CAN HB9 SING N N 47 
A1IN2 CAO HCA SING N N 48 
A1IN2 CAO HAO SING N N 49 
A1IN2 CAJ HAJ SING N N 50 
A1IN2 CAI HAI SING N N 51 
A1IN2 CAH HAH SING N N 52 
A1IN2 CAH HB5 SING N N 53 
A1IN2 CAG HAG SING N N 54 
A1IN2 CAG HB4 SING N N 55 
A1IN2 CAF HAF SING N N 56 
A1IN2 CAF HB3 SING N N 57 
A1IN2 CB  HB2 SING N N 58 
A1IN2 CB  HB1 SING N N 59 
A1IN2 CA  HA  SING N N 60 
A1IN2 CBA HCF SING N N 61 
A1IN2 CBA HBA SING N N 62 
A1IN2 CAZ HCE SING N N 63 
A1IN2 CAZ HAZ SING N N 64 
A1IN2 CAX HCD SING N N 65 
A1IN2 CAX HAX SING N N 66 
A1IN2 CBI HBI SING N N 67 
A1IN2 CAW HAW SING N N 68 
A1IN2 CBJ HBJ SING N N 69 
A1IN2 CBJ HCI SING N N 70 
A1IN2 CAT HCC SING N N 71 
A1IN2 CAT HAT SING N N 72 
A1IN2 CAT HCB SING N N 73 
A1IN2 CAQ HAQ SING N N 74 
A1IN2 CBH HBH SING N N 75 
A1IN2 CBG HCH SING N N 76 
A1IN2 CBG HBG SING N N 77 
A1IN2 CBG HCG 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 
A1IN2 InChI            InChI                1.06  "InChI=1S/C28H39NO7/c1-32-23-18-21-19-24(33-2)26(23)35-15-9-8-14-34-16-17-36-28(31)22-12-6-7-13-29(22)27(30)25(21)20-10-4-3-5-11-20/h8-9,18-20,22,25H,3-7,10-17H2,1-2H3/b9-8+/t22-,25-/m0/s1" 
A1IN2 InChIKey         InChI                1.06  IJBSWRPOQSCZFA-WAVRRAJFSA-N                                                                                                                                                                   
A1IN2 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OC\C=C\COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                            
A1IN2 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCC=CCOCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                                 
A1IN2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OC/C=C/COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC"                                                                                                                            
A1IN2 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCC=CCOCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IN2 
_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},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-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 
A1IN2 "Create component" 2024-09-12 PDBE 
A1IN2 "Initial release"  2025-01-15 RCSB 
# 
