data_A1IN1
# 
_chem_comp.id                                    A1IN1 
_chem_comp.name                                  "(2~{S},9~{S},13~{E})-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-tetraene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H41 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                        515.638 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN1 
_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        9GQ3 
_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 
A1IN1 CAK C1  C 0 1 N N N N N N -3.306  12.444 19.510 -1.788 -3.445 0.176  CAK A1IN1 1  
A1IN1 CAL C2  C 0 1 N N N N N N -2.730  11.164 19.855 -2.598 -4.447 -0.649 CAL A1IN1 2  
A1IN1 CAM C3  C 0 1 N N N N N N -2.441  10.987 21.312 -4.091 -4.215 -0.412 CAM A1IN1 3  
A1IN1 CAN C4  C 0 1 N N N N N N -3.832  11.131 22.107 -4.459 -2.791 -0.835 CAN A1IN1 4  
A1IN1 CAO C5  C 0 1 N N N N N N -4.415  12.484 21.824 -3.650 -1.789 -0.009 CAO A1IN1 5  
A1IN1 CAJ C6  C 0 1 N N N N N N -4.650  12.579 20.300 -2.157 -2.021 -0.246 CAJ A1IN1 6  
A1IN1 CAI C7  C 0 1 N N S N N N -5.364  13.927 19.917 -1.347 -1.019 0.579  CAI A1IN1 7  
A1IN1 CAB C8  C 0 1 N N N N N N -6.681  13.940 20.505 -1.538 0.368  0.020  CAB A1IN1 8  
A1IN1 OAA O1  O 0 1 N N N N N N -7.311  12.866 20.685 -0.645 0.885  -0.617 OAA A1IN1 9  
A1IN1 N   N1  N 0 1 N N N N N N -7.251  15.142 20.875 -2.685 1.037  0.218  N   A1IN1 10 
A1IN1 CAH C9  C 0 1 N N N N N N -6.576  16.495 20.540 -3.789 0.425  0.973  CAH A1IN1 11 
A1IN1 CAG C10 C 0 1 N N N N N N -6.770  17.587 21.611 -5.094 0.621  0.208  CAG A1IN1 12 
A1IN1 CAF C11 C 0 1 N N N N N N -8.178  17.655 21.779 -5.330 2.073  -0.175 CAF A1IN1 13 
A1IN1 CB  C12 C 0 1 N N N N N N -8.707  16.399 22.448 -4.167 2.979  0.206  CB  A1IN1 14 
A1IN1 CA  C13 C 0 1 N N S N N N -8.653  15.194 21.461 -2.850 2.394  -0.318 CA  A1IN1 15 
A1IN1 C   C14 C 0 1 N N N N N N -9.600  15.352 20.384 -1.705 3.263  0.125  C   A1IN1 16 
A1IN1 O   O2  O 0 1 N N N N N N -10.776 15.527 20.597 -1.652 3.653  1.268  O   A1IN1 17 
A1IN1 OBE O3  O 0 1 N N N N N N -9.110  15.570 19.136 -0.740 3.608  -0.743 OBE A1IN1 18 
A1IN1 CBD C15 C 0 1 N N N N N N -9.716  15.096 17.931 0.253  4.557  -0.281 CBD A1IN1 19 
A1IN1 CBC C16 C 0 1 N N N N N N -9.865  16.023 16.928 1.593  3.886  -0.141 CBC A1IN1 20 
A1IN1 CBB C17 C 0 1 N N N N N N -8.893  17.006 16.727 2.480  3.990  -1.100 CBB A1IN1 21 
A1IN1 CBA C18 C 0 1 N N N N N N -8.915  17.904 15.603 3.836  3.353  -0.950 CBA A1IN1 22 
A1IN1 OAZ O4  O 0 1 N N N N N N -7.572  17.841 14.936 3.699  1.936  -0.841 OAZ A1IN1 23 
A1IN1 CAY C19 C 0 1 N N N N N N -7.496  17.109 13.650 4.871  1.266  -0.374 CAY A1IN1 24 
A1IN1 CAX C20 C 0 1 N N N N N N -6.006  16.708 13.409 4.843  -0.194 -0.829 CAX A1IN1 25 
A1IN1 CAW C21 C 0 1 N N N N N N -6.002  15.236 13.247 5.043  -1.113 0.378  CAW A1IN1 26 
A1IN1 OAV O5  O 0 1 N N N N N N -5.122  14.768 14.314 4.154  -2.227 0.281  OAV A1IN1 27 
A1IN1 CAU C22 C 0 1 Y N N N N N -5.312  14.501 15.673 2.822  -1.959 0.360  CAU A1IN1 28 
A1IN1 CAR C23 C 0 1 Y N N N N N -6.196  13.552 16.259 2.012  -2.117 -0.758 CAR A1IN1 29 
A1IN1 OAS O6  O 0 1 N N N N N N -7.011  12.795 15.463 2.544  -2.562 -1.928 OAS A1IN1 30 
A1IN1 CAT C24 C 0 1 N N N N N N -8.420  12.915 15.552 1.652  -2.701 -3.036 CAT A1IN1 31 
A1IN1 CAQ C25 C 0 1 Y N N N N N -6.188  13.351 17.630 0.660  -1.819 -0.680 CAQ A1IN1 32 
A1IN1 CAP C26 C 0 1 Y N N N N N -5.361  14.123 18.471 0.117  -1.371 0.509  CAP A1IN1 33 
A1IN1 CBK C27 C 0 1 Y N N N N N -4.502  15.060 17.891 0.914  -1.234 1.630  CBK A1IN1 34 
A1IN1 CBH C28 C 0 1 Y N N N N N -4.491  15.235 16.497 2.268  -1.527 1.559  CBH A1IN1 35 
A1IN1 OBI O7  O 0 1 N N N N N N -3.683  16.077 15.775 3.053  -1.393 2.662  OBI A1IN1 36 
A1IN1 CBJ C29 C 0 1 N N N N N N -2.634  16.784 16.469 2.416  -0.945 3.861  CBJ A1IN1 37 
A1IN1 HAK H1  H 0 1 N N N N N N -2.619  13.255 19.795 -2.014 -3.579 1.234  HAK A1IN1 38 
A1IN1 HB6 H2  H 0 1 N N N N N N -3.499  12.490 18.428 -0.724 -3.610 0.008  HB6 A1IN1 39 
A1IN1 HAL H3  H 0 1 N N N N N N -3.433  10.376 19.546 -2.372 -4.312 -1.707 HAL A1IN1 40 
A1IN1 HB7 H4  H 0 1 N N N N N N -1.786  11.051 19.301 -2.335 -5.461 -0.348 HB7 A1IN1 41 
A1IN1 HAM H5  H 0 1 N N N N N N -2.009  9.991  21.490 -4.668 -4.929 -1.000 HAM A1IN1 42 
A1IN1 HB8 H6  H 0 1 N N N N N N -1.734  11.759 21.650 -4.317 -4.350 0.646  HB8 A1IN1 43 
A1IN1 HAN H7  H 0 1 N N N N N N -4.531  10.350 21.773 -4.234 -2.656 -1.893 HAN A1IN1 44 
A1IN1 HB9 H8  H 0 1 N N N N N N -3.653  11.025 23.187 -5.523 -2.626 -0.666 HB9 A1IN1 45 
A1IN1 HCA H9  H 0 1 N N N N N N -3.715  13.269 22.146 -3.912 -0.775 -0.310 HCA A1IN1 46 
A1IN1 HAO H10 H 0 1 N N N N N N -5.369  12.601 22.359 -3.875 -1.923 1.049  HAO A1IN1 47 
A1IN1 HAJ H11 H 0 1 N N N N N N -5.307  11.750 19.999 -1.931 -1.886 -1.304 HAJ A1IN1 48 
A1IN1 HAI H12 H 0 1 N N N N N N -4.775  14.737 20.372 -1.683 -1.044 1.616  HAI A1IN1 49 
A1IN1 HAH H13 H 0 1 N N N N N N -5.497  16.320 20.419 -3.597 -0.641 1.097  HAH A1IN1 50 
A1IN1 HB5 H14 H 0 1 N N N N N N -6.996  16.864 19.593 -3.866 0.898  1.952  HB5 A1IN1 51 
A1IN1 HAG H15 H 0 1 N N N N N N -6.277  17.304 22.553 -5.066 0.017  -0.700 HAG A1IN1 52 
A1IN1 HB4 H16 H 0 1 N N N N N N -6.370  18.551 21.264 -5.922 0.281  0.830  HB4 A1IN1 53 
A1IN1 HAF H17 H 0 1 N N N N N N -8.424  18.526 22.404 -5.483 2.133  -1.252 HAF A1IN1 54 
A1IN1 HB3 H18 H 0 1 N N N N N N -8.653  17.765 20.793 -6.230 2.427  0.326  HB3 A1IN1 55 
A1IN1 HB2 H19 H 0 1 N N N N N N -9.749  16.566 22.760 -4.321 3.968  -0.227 HB2 A1IN1 56 
A1IN1 HB1 H20 H 0 1 N N N N N N -8.092  16.172 23.331 -4.115 3.065  1.292  HB1 A1IN1 57 
A1IN1 HA  H21 H 0 1 N N N N N N -8.852  14.266 22.018 -2.882 2.353  -1.405 HA  A1IN1 58 
A1IN1 HCH H22 H 0 1 N N N N N N -10.715 14.711 18.185 0.333  5.374  -0.998 HCH A1IN1 59 
A1IN1 HBD H23 H 0 1 N N N N N N -9.095  14.276 17.542 -0.051 4.955  0.687  HBD A1IN1 60 
A1IN1 HBC H24 H 0 1 N N N N N N -10.737 15.992 16.292 1.829  3.325  0.749  HBC A1IN1 61 
A1IN1 HBB H25 H 0 1 N N N N N N -8.092  17.096 17.445 2.240  4.544  -1.995 HBB A1IN1 62 
A1IN1 HCG H26 H 0 1 N N N N N N -9.113  18.930 15.948 4.446  3.591  -1.821 HCG A1IN1 63 
A1IN1 HBA H27 H 0 1 N N N N N N -9.699  17.597 14.895 4.320  3.738  -0.053 HBA A1IN1 64 
A1IN1 HCF H28 H 0 1 N N N N N N -7.845  17.755 12.831 5.756  1.756  -0.782 HCF A1IN1 65 
A1IN1 HAY H29 H 0 1 N N N N N N -8.122  16.206 13.697 4.903  1.307  0.715  HAY A1IN1 66 
A1IN1 HCE H30 H 0 1 N N N N N N -5.387  17.000 14.270 3.881  -0.410 -1.294 HCE A1IN1 67 
A1IN1 HAX H31 H 0 1 N N N N N N -5.621  17.194 12.500 5.642  -0.365 -1.550 HAX A1IN1 68 
A1IN1 HAW H32 H 0 1 N N N N N N -7.016  14.826 13.368 6.073  -1.470 0.396  HAW A1IN1 69 
A1IN1 HCD H33 H 0 1 N N N N N N -5.607  14.952 12.261 4.834  -0.560 1.294  HCD A1IN1 70 
A1IN1 HCC H34 H 0 1 N N N N N N -8.893  12.227 14.835 2.204  -3.063 -3.903 HCC A1IN1 71 
A1IN1 HAT H35 H 0 1 N N N N N N -8.746  12.663 16.572 0.866  -3.411 -2.782 HAT A1IN1 72 
A1IN1 HCB H36 H 0 1 N N N N N N -8.715  13.948 15.318 1.207  -1.733 -3.266 HCB A1IN1 73 
A1IN1 HAQ H37 H 0 1 N N N N N N -6.824  12.592 18.060 0.030  -1.938 -1.549 HAQ A1IN1 74 
A1IN1 HBK H38 H 0 1 N N N N N N -3.846  15.650 18.514 0.483  -0.898 2.562  HBK A1IN1 75 
A1IN1 HCJ H39 H 0 1 N N N N N N -2.081  17.412 15.756 1.976  0.038  3.693  HCJ A1IN1 76 
A1IN1 HBJ H40 H 0 1 N N N N N N -3.075  17.419 17.251 1.634  -1.650 4.142  HBJ A1IN1 77 
A1IN1 HCI H41 H 0 1 N N N N N N -1.946  16.060 16.930 3.153  -0.882 4.661  HCI A1IN1 78 
# 
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 
A1IN1 CAW CAX SING N N 1  
A1IN1 CAW OAV SING N N 2  
A1IN1 CAX CAY SING N N 3  
A1IN1 CAY OAZ SING N N 4  
A1IN1 OAV CAU SING N N 5  
A1IN1 OAZ CBA SING N N 6  
A1IN1 OAS CAT SING N N 7  
A1IN1 OAS CAR SING N N 8  
A1IN1 CBA CBB SING N N 9  
A1IN1 CAU CAR DOUB Y N 10 
A1IN1 CAU CBH SING Y N 11 
A1IN1 OBI CBJ SING N N 12 
A1IN1 OBI CBH SING N N 13 
A1IN1 CAR CAQ SING Y N 14 
A1IN1 CBH CBK DOUB Y N 15 
A1IN1 CBB CBC DOUB N E 16 
A1IN1 CBC CBD SING N N 17 
A1IN1 CAQ CAP DOUB Y N 18 
A1IN1 CBK CAP SING Y N 19 
A1IN1 CBD OBE SING N N 20 
A1IN1 CAP CAI SING N N 21 
A1IN1 OBE C   SING N N 22 
A1IN1 CAK CAL SING N N 23 
A1IN1 CAK CAJ SING N N 24 
A1IN1 CAL CAM SING N N 25 
A1IN1 CAI CAJ SING N N 26 
A1IN1 CAI CAB SING N N 27 
A1IN1 CAJ CAO SING N N 28 
A1IN1 C   O   DOUB N N 29 
A1IN1 C   CA  SING N N 30 
A1IN1 CAB OAA DOUB N N 31 
A1IN1 CAB N   SING N N 32 
A1IN1 CAH N   SING N N 33 
A1IN1 CAH CAG SING N N 34 
A1IN1 N   CA  SING N N 35 
A1IN1 CAM CAN SING N N 36 
A1IN1 CA  CB  SING N N 37 
A1IN1 CAG CAF SING N N 38 
A1IN1 CAF CB  SING N N 39 
A1IN1 CAO CAN SING N N 40 
A1IN1 CAK HAK SING N N 41 
A1IN1 CAK HB6 SING N N 42 
A1IN1 CAL HAL SING N N 43 
A1IN1 CAL HB7 SING N N 44 
A1IN1 CAM HAM SING N N 45 
A1IN1 CAM HB8 SING N N 46 
A1IN1 CAN HAN SING N N 47 
A1IN1 CAN HB9 SING N N 48 
A1IN1 CAO HCA SING N N 49 
A1IN1 CAO HAO SING N N 50 
A1IN1 CAJ HAJ SING N N 51 
A1IN1 CAI HAI SING N N 52 
A1IN1 CAH HAH SING N N 53 
A1IN1 CAH HB5 SING N N 54 
A1IN1 CAG HAG SING N N 55 
A1IN1 CAG HB4 SING N N 56 
A1IN1 CAF HAF SING N N 57 
A1IN1 CAF HB3 SING N N 58 
A1IN1 CB  HB2 SING N N 59 
A1IN1 CB  HB1 SING N N 60 
A1IN1 CA  HA  SING N N 61 
A1IN1 CBD HCH SING N N 62 
A1IN1 CBD HBD SING N N 63 
A1IN1 CBC HBC SING N N 64 
A1IN1 CBB HBB SING N N 65 
A1IN1 CBA HCG SING N N 66 
A1IN1 CBA HBA SING N N 67 
A1IN1 CAY HCF SING N N 68 
A1IN1 CAY HAY SING N N 69 
A1IN1 CAX HCE SING N N 70 
A1IN1 CAX HAX SING N N 71 
A1IN1 CAW HAW SING N N 72 
A1IN1 CAW HCD SING N N 73 
A1IN1 CAT HCC SING N N 74 
A1IN1 CAT HAT SING N N 75 
A1IN1 CAT HCB SING N N 76 
A1IN1 CAQ HAQ SING N N 77 
A1IN1 CBK HBK SING N N 78 
A1IN1 CBJ HCJ SING N N 79 
A1IN1 CBJ HBJ SING N N 80 
A1IN1 CBJ HCI SING N N 81 
# 
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 
A1IN1 InChI            InChI                1.06  "InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(34-2)27(24)36-18-10-16-35-15-8-9-17-37-29(32)23-13-6-7-14-30(23)28(31)26(22)21-11-4-3-5-12-21/h8-9,19-21,23,26H,3-7,10-18H2,1-2H3/b9-8+/t23-,26-/m0/s1" 
A1IN1 InChIKey         InChI                1.06  FUTIXVBBDMLNAR-XMQNWNBQSA-N                                                                                                                                                                      
A1IN1 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCCOC\C=C\COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                              
A1IN1 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCCOCC=CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                                   
A1IN1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCCOC/C=C/COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC"                                                                                                                              
A1IN1 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCCOCC=CCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IN1 
_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-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-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 
A1IN1 "Create component" 2024-09-12 PDBE 
A1IN1 "Initial release"  2025-01-15 RCSB 
# 
