data_A1IN3
# 
_chem_comp.id                                    A1IN3 
_chem_comp.name                                  "(2~{S},9~{S},14~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 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                        485.612 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN3 
_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        9GQ5 
_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 
A1IN3 CAK C1  C 0 1 N N N N N N 3.161  -12.201 19.233 -1.053 -3.488 0.481  CAK A1IN3 1  
A1IN3 CAL C2  C 0 1 N N N N N N 2.583  -10.940 19.601 -1.691 -4.700 -0.202 CAL A1IN3 2  
A1IN3 CAM C3  C 0 1 N N N N N N 2.233  -10.800 21.060 -3.205 -4.667 0.012  CAM A1IN3 3  
A1IN3 CAN C4  C 0 1 N N N N N N 3.587  -11.001 21.841 -3.778 -3.382 -0.590 CAN A1IN3 4  
A1IN3 CAO C5  C 0 1 N N N N N N 4.146  -12.351 21.561 -3.141 -2.171 0.093  CAO A1IN3 5  
A1IN3 CAJ C6  C 0 1 N N N N N N 4.463  -12.416 20.081 -1.626 -2.203 -0.120 CAJ A1IN3 6  
A1IN3 CAI C7  C 0 1 N N S N N N 5.129  -13.775 19.730 -0.989 -0.992 0.563  CAI A1IN3 7  
A1IN3 CAB C8  C 0 1 N N N N N N 6.496  -13.860 20.298 -1.414 0.276  -0.137 CAB A1IN3 8  
A1IN3 OAA O1  O 0 1 N N N N N N 7.146  -12.808 20.410 -0.683 0.757  -0.978 OAA A1IN3 9  
A1IN3 N   N1  N 0 1 N N N N N N 7.045  -15.095 20.627 -2.571 0.886  0.141  N   A1IN3 10 
A1IN3 CAH C9  C 0 1 N N N N N N 6.302  -16.363 20.289 -3.545 0.281  1.060  CAH A1IN3 11 
A1IN3 CAG C10 C 0 1 N N N N N N 6.495  -17.456 21.375 -4.941 0.367  0.449  CAG A1IN3 12 
A1IN3 CAF C11 C 0 1 N N N N N N 7.932  -17.701 21.521 -5.302 1.778  0.018  CAF A1IN3 13 
A1IN3 CB  C12 C 0 1 N N N N N N 8.604  -16.481 22.183 -4.144 2.757  0.166  CB  A1IN3 14 
A1IN3 CA  C13 C 0 1 N N S N N N 8.466  -15.277 21.190 -2.881 2.179  -0.484 CA  A1IN3 15 
A1IN3 C   C14 C 0 1 N N N N N N 9.322  -15.403 20.091 -1.734 3.132  -0.287 C   A1IN3 16 
A1IN3 O   O2  O 0 1 N N N N N N 10.507 -15.546 20.267 -1.823 4.014  0.534  O   A1IN3 17 
A1IN3 OBC O3  O 0 1 N N N N N N 8.768  -15.436 18.793 -0.613 3.012  -1.014 OBC A1IN3 18 
A1IN3 CBB C15 C 0 1 N N N N N N 9.788  -15.609 17.731 0.403  4.035  -0.857 CBB A1IN3 19 
A1IN3 CBA C16 C 0 1 N N N N N N 9.145  -15.133 16.448 1.537  3.523  0.031  CBA A1IN3 20 
A1IN3 CAZ C17 C 0 1 N N N N N N 8.225  -16.149 16.069 2.448  2.622  -0.764 CAZ A1IN3 21 
A1IN3 CAY C18 C 0 1 N N N N N N 7.540  -16.080 14.873 3.500  2.089  -0.190 CAY A1IN3 22 
A1IN3 CAX C19 C 0 1 N N N N N N 6.524  -16.995 14.647 4.392  1.155  -0.969 CAX A1IN3 23 
A1IN3 CAW C20 C 0 1 N N N N N N 5.528  -16.222 13.698 5.207  0.294  0.001  CAW A1IN3 24 
A1IN3 OAV O4  O 0 1 N N N N N N 5.198  -14.854 14.256 4.630  -1.014 0.074  OAV A1IN3 25 
A1IN3 CAU C21 C 0 1 Y N N N N N 5.134  -14.616 15.619 3.276  -1.065 0.208  CAU A1IN3 26 
A1IN3 CAR C22 C 0 1 Y N N N N N 5.981  -13.639 16.151 2.479  -1.416 -0.876 CAR A1IN3 27 
A1IN3 OAS O5  O 0 1 N N N N N N 6.798  -13.021 15.208 3.053  -1.761 -2.060 OAS A1IN3 28 
A1IN3 CAT C23 C 0 1 N N N N N N 7.494  -11.836 15.601 2.172  -2.110 -3.130 CAT A1IN3 29 
A1IN3 CAQ C24 C 0 1 Y N N N N N 5.987  -13.347 17.479 1.099  -1.413 -0.747 CAQ A1IN3 30 
A1IN3 CAP C25 C 0 1 Y N N N N N 5.146  -14.074 18.341 0.515  -1.075 0.459  CAP A1IN3 31 
A1IN3 CBI C26 C 0 1 Y N N N N N 4.269  -15.055 17.759 1.303  -0.783 1.556  CBI A1IN3 32 
A1IN3 CBF C27 C 0 1 Y N N N N N 4.276  -15.340 16.390 2.686  -0.775 1.433  CBF A1IN3 33 
A1IN3 OBG O6  O 0 1 N N N N N N 3.484  -16.314 15.682 3.463  -0.485 2.511  OBG A1IN3 34 
A1IN3 CBH C28 C 0 1 N N N N N N 2.446  -16.912 16.461 2.789  -0.197 3.738  CBH A1IN3 35 
A1IN3 HAK H1  H 0 1 N N N N N N 2.446  -13.011 19.438 -1.270 -3.517 1.549  HAK A1IN3 36 
A1IN3 HB6 H2  H 0 1 N N N N N N 3.412  -12.196 18.162 0.026  -3.511 0.329  HB6 A1IN3 37 
A1IN3 HAL H3  H 0 1 N N N N N N 3.302  -10.148 19.345 -1.474 -4.670 -1.270 HAL A1IN3 38 
A1IN3 HB7 H4  H 0 1 N N N N N N 1.662  -10.803 19.015 -1.283 -5.615 0.226  HB7 A1IN3 39 
A1IN3 HAM H5  H 0 1 N N N N N N 1.818  -9.801  21.261 -3.659 -5.530 -0.475 HAM A1IN3 40 
A1IN3 HB8 H6  H 0 1 N N N N N N 1.502  -11.567 21.355 -3.422 -4.697 1.079  HB8 A1IN3 41 
A1IN3 HAN H7  H 0 1 N N N N N N 4.309  -10.235 21.520 -3.561 -3.353 -1.658 HAN A1IN3 42 
A1IN3 HB9 H8  H 0 1 N N N N N N 3.402  -10.901 22.921 -4.857 -3.360 -0.438 HB9 A1IN3 43 
A1IN3 HCA H9  H 0 1 N N N N N N 3.408  -13.124 21.821 -3.549 -1.256 -0.335 HCA A1IN3 44 
A1IN3 HAO H10 H 0 1 N N N N N N 5.063  -12.507 22.148 -3.358 -2.200 1.161  HAO A1IN3 45 
A1IN3 HAJ H11 H 0 1 N N N N N N 5.170  -11.610 19.834 -1.409 -2.174 -1.188 HAJ A1IN3 46 
A1IN3 HAI H12 H 0 1 N N N N N N 4.527  -14.548 20.230 -1.289 -0.956 1.610  HAI A1IN3 47 
A1IN3 HAH H13 H 0 1 N N N N N N 5.230  -16.134 20.202 -3.286 -0.765 1.228  HAH A1IN3 48 
A1IN3 HB5 H14 H 0 1 N N N N N N 6.674  -16.747 19.328 -3.530 0.816  2.009  HB5 A1IN3 49 
A1IN3 HAG H15 H 0 1 N N N N N N 6.076  -17.110 22.331 -4.986 -0.289 -0.420 HAG A1IN3 50 
A1IN3 HB4 H16 H 0 1 N N N N N N 5.988  -18.382 21.067 -5.669 0.026  1.185  HB4 A1IN3 51 
A1IN3 HAF H17 H 0 1 N N N N N N 8.089  -18.590 22.149 -5.613 1.757  -1.026 HAF A1IN3 52 
A1IN3 HB3 H18 H 0 1 N N N N N N 8.377  -17.870 20.529 -6.138 2.127  0.624  HB3 A1IN3 53 
A1IN3 HB2 H19 H 0 1 N N N N N N 9.667  -16.693 22.372 -4.403 3.698  -0.319 HB2 A1IN3 54 
A1IN3 HB1 H20 H 0 1 N N N N N N 8.103  -16.245 23.133 -3.955 2.935  1.225  HB1 A1IN3 55 
A1IN3 HA  H21 H 0 1 N N N N N N 8.721  -14.364 21.748 -3.059 2.031  -1.548 HA  A1IN3 56 
A1IN3 HCG H22 H 0 1 N N N N N N 10.073 -16.668 17.645 0.803  4.300  -1.835 HCG A1IN3 57 
A1IN3 HBB H23 H 0 1 N N N N N N 10.680 -15.006 17.957 -0.042 4.917  -0.397 HBB A1IN3 58 
A1IN3 HCF H24 H 0 1 N N N N N N 9.907  -14.997 15.666 2.108  4.370  0.412  HCF A1IN3 59 
A1IN3 HBA H25 H 0 1 N N N N N N 8.617  -14.183 16.615 1.118  2.964  0.868  HBA A1IN3 60 
A1IN3 HAZ H26 H 0 1 N N N N N N 8.060  -16.988 16.728 2.238  2.418  -1.801 HAZ A1IN3 61 
A1IN3 HAY H27 H 0 1 N N N N N N 7.789  -15.333 14.133 3.722  2.310  0.842  HAY A1IN3 62 
A1IN3 HCE H28 H 0 1 N N N N N N 6.031  -17.274 15.590 3.780  0.511  -1.600 HCE A1IN3 63 
A1IN3 HAX H29 H 0 1 N N N N N N 6.913  -17.899 14.155 5.070  1.737  -1.593 HAX A1IN3 64 
A1IN3 HCD H30 H 0 1 N N N N N N 4.600  -16.804 13.600 6.234  0.218  -0.356 HCD A1IN3 65 
A1IN3 HAW H31 H 0 1 N N N N N N 5.993  -16.104 12.708 5.198  0.752  0.990  HAW A1IN3 66 
A1IN3 HCC H32 H 0 1 N N N N N N 8.094  -11.466 14.757 1.521  -1.265 -3.355 HCC A1IN3 67 
A1IN3 HAT H33 H 0 1 N N N N N N 6.767  -11.066 15.900 2.757  -2.363 -4.014 HAT A1IN3 68 
A1IN3 HCB H34 H 0 1 N N N N N N 8.156  -12.064 16.449 1.566  -2.967 -2.837 HCB A1IN3 69 
A1IN3 HAQ H35 H 0 1 N N N N N N 6.628  -12.569 17.866 0.478  -1.676 -1.591 HAQ A1IN3 70 
A1IN3 HBI H36 H 0 1 N N N N N N 3.583  -15.589 18.400 0.844  -0.561 2.507  HBI A1IN3 71 
A1IN3 HCI H37 H 0 1 N N N N N N 1.896  -17.638 15.844 3.524  0.017  4.514  HCI A1IN3 72 
A1IN3 HBH H38 H 0 1 N N N N N N 2.888  -17.427 17.327 2.142  0.670  3.602  HBH A1IN3 73 
A1IN3 HCH H39 H 0 1 N N N N N N 1.755  -16.131 16.812 2.188  -1.057 4.033  HCH A1IN3 74 
# 
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 
A1IN3 CAW OAV SING N N 1  
A1IN3 CAW CAX SING N N 2  
A1IN3 OAV CAU SING N N 3  
A1IN3 CAX CAY SING N N 4  
A1IN3 CAY CAZ DOUB N E 5  
A1IN3 OAS CAT SING N N 6  
A1IN3 OAS CAR SING N N 7  
A1IN3 CAU CAR DOUB Y N 8  
A1IN3 CAU CBF SING Y N 9  
A1IN3 OBG CBF SING N N 10 
A1IN3 OBG CBH SING N N 11 
A1IN3 CAZ CBA SING N N 12 
A1IN3 CAR CAQ SING Y N 13 
A1IN3 CBF CBI DOUB Y N 14 
A1IN3 CBA CBB SING N N 15 
A1IN3 CAQ CAP DOUB Y N 16 
A1IN3 CBB OBC SING N N 17 
A1IN3 CBI CAP SING Y N 18 
A1IN3 CAP CAI SING N N 19 
A1IN3 OBC C   SING N N 20 
A1IN3 CAK CAL SING N N 21 
A1IN3 CAK CAJ SING N N 22 
A1IN3 CAL CAM SING N N 23 
A1IN3 CAI CAJ SING N N 24 
A1IN3 CAI CAB SING N N 25 
A1IN3 CAJ CAO SING N N 26 
A1IN3 C   O   DOUB N N 27 
A1IN3 C   CA  SING N N 28 
A1IN3 CAH N   SING N N 29 
A1IN3 CAH CAG SING N N 30 
A1IN3 CAB OAA DOUB N N 31 
A1IN3 CAB N   SING N N 32 
A1IN3 N   CA  SING N N 33 
A1IN3 CAM CAN SING N N 34 
A1IN3 CA  CB  SING N N 35 
A1IN3 CAG CAF SING N N 36 
A1IN3 CAF CB  SING N N 37 
A1IN3 CAO CAN SING N N 38 
A1IN3 CAK HAK SING N N 39 
A1IN3 CAK HB6 SING N N 40 
A1IN3 CAL HAL SING N N 41 
A1IN3 CAL HB7 SING N N 42 
A1IN3 CAM HAM SING N N 43 
A1IN3 CAM HB8 SING N N 44 
A1IN3 CAN HAN SING N N 45 
A1IN3 CAN HB9 SING N N 46 
A1IN3 CAO HCA SING N N 47 
A1IN3 CAO HAO SING N N 48 
A1IN3 CAJ HAJ SING N N 49 
A1IN3 CAI HAI SING N N 50 
A1IN3 CAH HAH SING N N 51 
A1IN3 CAH HB5 SING N N 52 
A1IN3 CAG HAG SING N N 53 
A1IN3 CAG HB4 SING N N 54 
A1IN3 CAF HAF SING N N 55 
A1IN3 CAF HB3 SING N N 56 
A1IN3 CB  HB2 SING N N 57 
A1IN3 CB  HB1 SING N N 58 
A1IN3 CA  HA  SING N N 59 
A1IN3 CBB HCG SING N N 60 
A1IN3 CBB HBB SING N N 61 
A1IN3 CBA HCF SING N N 62 
A1IN3 CBA HBA SING N N 63 
A1IN3 CAZ HAZ SING N N 64 
A1IN3 CAY HAY SING N N 65 
A1IN3 CAX HCE SING N N 66 
A1IN3 CAX HAX SING N N 67 
A1IN3 CAW HCD SING N N 68 
A1IN3 CAW HAW SING N N 69 
A1IN3 CAT HCC SING N N 70 
A1IN3 CAT HAT SING N N 71 
A1IN3 CAT HCB SING N N 72 
A1IN3 CAQ HAQ SING N N 73 
A1IN3 CBI HBI SING N N 74 
A1IN3 CBH HCI SING N N 75 
A1IN3 CBH HBH SING N N 76 
A1IN3 CBH HCH SING N N 77 
# 
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 
A1IN3 InChI            InChI                1.06  "InChI=1S/C28H39NO6/c1-32-23-18-21-19-24(33-2)26(23)34-16-10-3-4-11-17-35-28(31)22-14-8-9-15-29(22)27(30)25(21)20-12-6-5-7-13-20/h3-4,18-20,22,25H,5-17H2,1-2H3/b4-3+/t22-,25-/m0/s1" 
A1IN3 InChIKey         InChI                1.06  APNQEGPDNHCTEN-FZMRSDKKSA-N                                                                                                                                                           
A1IN3 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                     
A1IN3 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCC=CCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                          
A1IN3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC"                                                                                                                     
A1IN3 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCC=CCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IN3 
_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~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),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 
A1IN3 "Create component" 2024-09-12 PDBE 
A1IN3 "Initial release"  2025-01-15 RCSB 
# 
