data_A1IN4
# 
_chem_comp.id                                    A1IN4 
_chem_comp.name                                  "(2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-triene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H39 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                        473.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN4 
_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        9GQ6 
_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 
A1IN4 CAK C1  C 0 1 N N N N N N 3.142  -12.202 19.379 -1.470 -3.364 0.748  CAK A1IN4 1  
A1IN4 CAL C2  C 0 1 N N N N N N 2.353  -10.986 19.778 -2.144 -4.629 0.214  CAL A1IN4 2  
A1IN4 CAM C3  C 0 1 N N N N N N 2.116  -10.726 21.277 -3.664 -4.452 0.250  CAM A1IN4 3  
A1IN4 CAN C4  C 0 1 N N N N N N 3.453  -10.968 22.067 -4.058 -3.257 -0.620 CAN A1IN4 4  
A1IN4 CAO C5  C 0 1 N N N N N N 4.097  -12.305 21.726 -3.384 -1.992 -0.086 CAO A1IN4 5  
A1IN4 CAJ C6  C 0 1 N N N N N N 4.405  -12.358 20.256 -1.865 -2.170 -0.123 CAJ A1IN4 6  
A1IN4 CAI C7  C 0 1 N N S N N N 5.118  -13.705 19.887 -1.190 -0.904 0.411  CAI A1IN4 7  
A1IN4 CAB C8  C 0 1 N N N N N N 6.471  -13.798 20.441 -1.573 0.279  -0.440 CAB A1IN4 8  
A1IN4 OAA O1  O 0 1 N N N N N N 7.136  -12.752 20.603 -1.220 0.305  -1.600 OAA A1IN4 9  
A1IN4 N   N1  N 0 1 N N N N N N 7.005  -15.023 20.832 -2.287 1.303  0.041  N   A1IN4 10 
A1IN4 CAH C9  C 0 1 N N N N N N 6.242  -16.294 20.459 -3.176 1.135  1.202  CAH A1IN4 11 
A1IN4 CAG C10 C 0 1 N N N N N N 6.400  -17.302 21.546 -4.602 1.532  0.838  CAG A1IN4 12 
A1IN4 CAF C11 C 0 1 N N N N N N 7.854  -17.686 21.596 -4.640 2.655  -0.189 CAF A1IN4 13 
A1IN4 CB  C12 C 0 1 N N N N N N 8.565  -16.492 22.273 -3.362 3.492  -0.151 CB  A1IN4 14 
A1IN4 CA  C13 C 0 1 N N S N N N 8.441  -15.238 21.351 -2.192 2.610  -0.614 CA  A1IN4 15 
A1IN4 C   C14 C 0 1 N N N N N N 9.298  -15.394 20.249 -0.883 3.251  -0.225 C   A1IN4 16 
A1IN4 O   O2  O 0 1 N N N N N N 10.506 -15.517 20.353 -0.835 4.013  0.711  O   A1IN4 17 
A1IN4 OBB O3  O 0 1 N N N N N N 8.685  -15.399 19.023 0.228  2.970  -0.924 OBB A1IN4 18 
A1IN4 CBA C15 C 0 1 N N N N N N 9.471  -15.882 17.914 1.468  3.576  -0.474 CBA A1IN4 19 
A1IN4 CAZ C16 C 0 1 N N N N N N 8.557  -15.672 16.692 2.278  2.556  0.331  CAZ A1IN4 20 
A1IN4 CAY C17 C 0 1 N N N N N N 8.209  -17.055 16.094 3.219  1.791  -0.604 CAY A1IN4 21 
A1IN4 CAX C18 C 0 1 N N N N N N 7.038  -17.107 15.088 4.403  1.246  0.200  CAX A1IN4 22 
A1IN4 CAW C19 C 0 1 N N N N N N 6.802  -15.782 14.196 5.014  0.048  -0.533 CAW A1IN4 23 
A1IN4 OAV O4  O 0 1 N N N N N N 5.503  -15.117 14.514 4.427  -1.161 -0.037 OAV A1IN4 24 
A1IN4 CAU C20 C 0 1 Y N N N N N 5.377  -14.729 15.814 3.073  -1.156 0.095  CAU A1IN4 25 
A1IN4 CAR C21 C 0 1 Y N N N N N 4.564  -15.484 16.628 2.483  -0.968 1.338  CAR A1IN4 26 
A1IN4 OAS O5  O 0 1 N N N N N N 3.925  -16.509 15.974 3.260  -0.843 2.447  OAS A1IN4 27 
A1IN4 CAT C22 C 0 1 N N N N N N 2.876  -17.209 16.695 2.586  -0.652 3.693  CAT A1IN4 28 
A1IN4 CAQ C23 C 0 1 Y N N N N N 4.438  -15.125 17.968 1.100  -0.909 1.450  CAQ A1IN4 29 
A1IN4 CAP C24 C 0 1 Y N N N N N 5.180  -14.036 18.479 0.311  -1.047 0.327  CAP A1IN4 30 
A1IN4 CBH C25 C 0 1 Y N N N N N 6.041  -13.319 17.594 0.891  -1.294 -0.907 CBH A1IN4 31 
A1IN4 CBE C26 C 0 1 Y N N N N N 6.143  -13.655 16.267 2.272  -1.348 -1.026 CBE A1IN4 32 
A1IN4 OBF O6  O 0 1 N N N N N N 6.959  -13.010 15.302 2.841  -1.589 -2.237 OBF A1IN4 33 
A1IN4 CBG C27 C 0 1 N N N N N N 7.652  -11.833 15.739 1.957  -1.777 -3.344 CBG A1IN4 34 
A1IN4 HAK H1  H 0 1 N N N N N N 2.510  -13.095 19.497 -1.790 -3.187 1.774  HAK A1IN4 35 
A1IN4 HB6 H2  H 0 1 N N N N N N 3.445  -12.104 18.326 -0.388 -3.491 0.721  HB6 A1IN4 36 
A1IN4 HAL H3  H 0 1 N N N N N N 2.881  -10.109 19.375 -1.824 -4.806 -0.813 HAL A1IN4 37 
A1IN4 HB7 H4  H 0 1 N N N N N N 1.365  -11.069 19.302 -1.863 -5.481 0.834  HB7 A1IN4 38 
A1IN4 HAM H5  H 0 1 N N N N N N 1.787  -9.686  21.422 -4.144 -5.353 -0.130 HAM A1IN4 39 
A1IN4 HB8 H6  H 0 1 N N N N N N 1.340  -11.411 21.650 -3.984 -4.275 1.277  HB8 A1IN4 40 
A1IN4 HAN H7  H 0 1 N N N N N N 4.160  -10.162 21.819 -3.738 -3.434 -1.647 HAN A1IN4 41 
A1IN4 HB9 H8  H 0 1 N N N N N N 3.235  -10.946 23.145 -5.141 -3.131 -0.594 HB9 A1IN4 42 
A1IN4 HCA H9  H 0 1 N N N N N N 3.406  -13.121 21.984 -3.665 -1.141 -0.707 HCA A1IN4 43 
A1IN4 HAO H10 H 0 1 N N N N N N 5.029  -12.419 22.299 -3.704 -1.815 0.940  HAO A1IN4 44 
A1IN4 HAJ H11 H 0 1 N N N N N N 5.093  -11.535 20.012 -1.544 -2.346 -1.150 HAJ A1IN4 45 
A1IN4 HAI H12 H 0 1 N N N N N N 4.525  -14.494 20.373 -1.491 -0.732 1.444  HAI A1IN4 46 
A1IN4 HAH H13 H 0 1 N N N N N N 5.176  -16.057 20.330 -3.162 0.092  1.520  HAH A1IN4 47 
A1IN4 HB5 H14 H 0 1 N N N N N N 6.644  -16.701 19.519 -2.824 1.764  2.020  HB5 A1IN4 48 
A1IN4 HAG H15 H 0 1 N N N N N N 6.092  -16.868 22.509 -5.119 0.663  0.432  HAG A1IN4 49 
A1IN4 HB4 H16 H 0 1 N N N N N N 5.784  -18.188 21.330 -5.119 1.860  1.740  HB4 A1IN4 50 
A1IN4 HAF H17 H 0 1 N N N N N N 7.991  -18.603 22.188 -4.754 2.224  -1.184 HAF A1IN4 51 
A1IN4 HB3 H18 H 0 1 N N N N N N 8.247  -17.844 20.581 -5.494 3.299  0.019  HB3 A1IN4 52 
A1IN4 HB2 H19 H 0 1 N N N N N N 9.627  -16.734 22.426 -3.463 4.348  -0.819 HB2 A1IN4 53 
A1IN4 HB1 H20 H 0 1 N N N N N N 8.093  -16.284 23.244 -3.181 3.839  0.866  HB1 A1IN4 54 
A1IN4 HA  H21 H 0 1 N N N N N N 8.733  -14.354 21.936 -2.239 2.479  -1.692 HA  A1IN4 55 
A1IN4 HCH H22 H 0 1 N N N N N N 9.715  -16.947 18.042 2.048  3.898  -1.339 HCH A1IN4 56 
A1IN4 HBA H23 H 0 1 N N N N N N 10.400 -15.303 17.812 1.244  4.438  0.154  HBA A1IN4 57 
A1IN4 HCG H24 H 0 1 N N N N N N 9.079  -15.063 15.939 2.863  3.076  1.090  HCG A1IN4 58 
A1IN4 HAZ H25 H 0 1 N N N N N N 7.635  -15.160 17.003 1.599  1.854  0.815  HAZ A1IN4 59 
A1IN4 HCF H26 H 0 1 N N N N N N 7.959  -17.725 16.930 2.680  0.963  -1.064 HCF A1IN4 60 
A1IN4 HAY H27 H 0 1 N N N N N N 9.106  -17.430 15.579 3.585  2.463  -1.380 HAY A1IN4 61 
A1IN4 HCE H28 H 0 1 N N N N N N 6.116  -17.297 15.657 5.156  2.027  0.312  HCE A1IN4 62 
A1IN4 HAX H29 H 0 1 N N N N N N 7.224  -17.945 14.400 4.059  0.932  1.186  HAX A1IN4 63 
A1IN4 HCD H30 H 0 1 N N N N N N 6.805  -16.064 13.133 4.818  0.137  -1.601 HCD A1IN4 64 
A1IN4 HAW H31 H 0 1 N N N N N N 7.621  -15.073 14.390 6.090  0.027  -0.360 HAW A1IN4 65 
A1IN4 HCC H32 H 0 1 N N N N N N 2.455  -17.999 16.055 3.321  -0.568 4.494  HCC A1IN4 66 
A1IN4 HAT H33 H 0 1 N N N N N N 3.296  -17.660 17.606 1.990  0.259  3.649  HAT A1IN4 67 
A1IN4 HCB H34 H 0 1 N N N N N N 2.083  -16.498 16.970 1.934  -1.504 3.887  HCB A1IN4 68 
A1IN4 HAQ H35 H 0 1 N N N N N N 3.774  -15.678 18.616 0.643  -0.755 2.416  HAQ A1IN4 69 
A1IN4 HBH H36 H 0 1 N N N N N N 6.624  -12.495 17.977 0.267  -1.444 -1.776 HBH A1IN4 70 
A1IN4 HCJ H37 H 0 1 N N N N N N 8.247  -11.427 14.907 2.540  -1.960 -4.247 HCJ A1IN4 71 
A1IN4 HBG H38 H 0 1 N N N N N N 6.922  -11.079 16.070 1.309  -2.631 -3.150 HBG A1IN4 72 
A1IN4 HCI H39 H 0 1 N N N N N N 8.319  -12.090 16.575 1.350  -0.882 -3.480 HCI A1IN4 73 
# 
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 
A1IN4 CAW OAV SING N N 1  
A1IN4 CAW CAX SING N N 2  
A1IN4 OAV CAU SING N N 3  
A1IN4 CAX CAY SING N N 4  
A1IN4 OBF CBG SING N N 5  
A1IN4 OBF CBE SING N N 6  
A1IN4 CAU CBE DOUB Y N 7  
A1IN4 CAU CAR SING Y N 8  
A1IN4 OAS CAR SING N N 9  
A1IN4 OAS CAT SING N N 10 
A1IN4 CAY CAZ SING N N 11 
A1IN4 CBE CBH SING Y N 12 
A1IN4 CAR CAQ DOUB Y N 13 
A1IN4 CAZ CBA SING N N 14 
A1IN4 CBH CAP DOUB Y N 15 
A1IN4 CBA OBB SING N N 16 
A1IN4 CAQ CAP SING Y N 17 
A1IN4 CAP CAI SING N N 18 
A1IN4 OBB C   SING N N 19 
A1IN4 CAK CAL SING N N 20 
A1IN4 CAK CAJ SING N N 21 
A1IN4 CAL CAM SING N N 22 
A1IN4 CAI CAJ SING N N 23 
A1IN4 CAI CAB SING N N 24 
A1IN4 C   O   DOUB N N 25 
A1IN4 C   CA  SING N N 26 
A1IN4 CAJ CAO SING N N 27 
A1IN4 CAB OAA DOUB N N 28 
A1IN4 CAB N   SING N N 29 
A1IN4 CAH N   SING N N 30 
A1IN4 CAH CAG SING N N 31 
A1IN4 N   CA  SING N N 32 
A1IN4 CAM CAN SING N N 33 
A1IN4 CA  CB  SING N N 34 
A1IN4 CAG CAF SING N N 35 
A1IN4 CAF CB  SING N N 36 
A1IN4 CAO CAN SING N N 37 
A1IN4 CAK HAK SING N N 38 
A1IN4 CAK HB6 SING N N 39 
A1IN4 CAL HAL SING N N 40 
A1IN4 CAL HB7 SING N N 41 
A1IN4 CAM HAM SING N N 42 
A1IN4 CAM HB8 SING N N 43 
A1IN4 CAN HAN SING N N 44 
A1IN4 CAN HB9 SING N N 45 
A1IN4 CAO HCA SING N N 46 
A1IN4 CAO HAO SING N N 47 
A1IN4 CAJ HAJ SING N N 48 
A1IN4 CAI HAI SING N N 49 
A1IN4 CAH HAH SING N N 50 
A1IN4 CAH HB5 SING N N 51 
A1IN4 CAG HAG SING N N 52 
A1IN4 CAG HB4 SING N N 53 
A1IN4 CAF HAF SING N N 54 
A1IN4 CAF HB3 SING N N 55 
A1IN4 CB  HB2 SING N N 56 
A1IN4 CB  HB1 SING N N 57 
A1IN4 CA  HA  SING N N 58 
A1IN4 CBA HCH SING N N 59 
A1IN4 CBA HBA SING N N 60 
A1IN4 CAZ HCG SING N N 61 
A1IN4 CAZ HAZ SING N N 62 
A1IN4 CAY HCF SING N N 63 
A1IN4 CAY HAY SING N N 64 
A1IN4 CAX HCE SING N N 65 
A1IN4 CAX HAX SING N N 66 
A1IN4 CAW HCD SING N N 67 
A1IN4 CAW HAW SING N N 68 
A1IN4 CAT HCC SING N N 69 
A1IN4 CAT HAT SING N N 70 
A1IN4 CAT HCB SING N N 71 
A1IN4 CAQ HAQ SING N N 72 
A1IN4 CBH HBH SING N N 73 
A1IN4 CBG HCJ SING N N 74 
A1IN4 CBG HBG SING N N 75 
A1IN4 CBG HCI SING N N 76 
# 
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 
A1IN4 InChI            InChI                1.06  "InChI=1S/C27H39NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h17-19,21,24H,3-16H2,1-2H3/t21-,24-/m0/s1" 
A1IN4 InChIKey         InChI                1.06  MMBHTRMJIYZADY-URXFXBBRSA-N                                                                                                                                              
A1IN4 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                            
A1IN4 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCCCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                               
A1IN4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC"                                                                                                            
A1IN4 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCCCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IN4 
_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-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-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 
A1IN4 "Create component" 2024-09-12 PDBE 
A1IN4 "Initial release"  2025-01-15 RCSB 
# 
