data_A1A1J
# 
_chem_comp.id                                    A1A1J 
_chem_comp.name                                  "(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,2R,3R,4Z,9R,10R,11R,12R)-10,11,12-trihydroxy-3-methyl-13-oxabicyclo[7.3.1]tridec-4-en-2-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H44 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-08 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        480.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1J 
_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        9D0H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A1J N   N1  N 0 1 N N N N N N 85.037 -59.138 -6.873 -1.804 2.228  -1.424 N   A1A1J 1  
A1A1J CA  C1  C 0 1 N N S N N N 83.812 -58.724 -6.155 -1.327 1.424  -0.272 CA  A1A1J 2  
A1A1J C   C2  C 0 1 N N N N N N 82.526 -58.564 -7.045 -0.146 0.582  -0.681 C   A1A1J 3  
A1A1J O   O1  O 0 1 N N N N N N 82.567 -58.646 -8.276 0.067  0.366  -1.855 O   A1A1J 4  
A1A1J CB  C3  C 0 1 N N R N N N 84.245 -57.414 -5.416 -2.504 0.521  0.139  CB  A1A1J 5  
A1A1J CG  C4  C 0 1 N N S N N N 85.400 -56.941 -6.228 -3.630 0.847  -0.796 CG  A1A1J 6  
A1A1J CD1 C5  C 0 1 N N N N N N 86.099 -58.283 -6.356 -3.287 2.269  -1.307 CD1 A1A1J 7  
A1A1J CD2 C6  C 0 1 N N N N N N 86.380 -56.032 -5.427 -4.973 0.881  -0.048 CD2 A1A1J 8  
A1A1J CAB C7  C 0 1 N N R N N N 78.938 -58.847 -6.158 3.112  -0.037 0.238  CAB A1A1J 9  
A1A1J CAC C8  C 0 1 N N R N N N 79.121 -60.278 -6.250 2.868  1.113  1.214  CAC A1A1J 10 
A1A1J CAD C9  C 0 1 N N R N N N 77.935 -60.915 -5.589 4.128  1.987  1.243  CAD A1A1J 11 
A1A1J CAE C10 C 0 1 N N R N N N 76.620 -60.368 -6.186 5.332  1.182  0.749  CAE A1A1J 12 
A1A1J CAF C11 C 0 1 N N R N N N 76.535 -58.923 -6.112 5.138  0.804  -0.724 CAF A1A1J 13 
A1A1J CAG C12 C 0 1 N N N N N N 76.469 -58.312 -4.678 5.993  -0.418 -1.063 CAG A1A1J 14 
A1A1J CAK C13 C 0 1 N N R N N N 80.036 -58.161 -6.977 1.820  -0.751 -0.140 CAK A1A1J 15 
A1A1J CAM C14 C 0 1 N N R N N N 79.667 -56.668 -7.076 1.769  -2.091 0.588  CAM A1A1J 16 
A1A1J CAN C15 C 0 1 N N N N N N 80.789 -55.918 -7.849 2.602  -1.991 1.868  CAN A1A1J 17 
A1A1J CAO C16 C 0 1 N N N N N N 76.059 -56.823 -4.765 5.271  -1.703 -0.660 CAO A1A1J 18 
A1A1J CAX C17 C 0 1 N N N N N N 83.395 -55.091 -5.203 -3.205 -1.767 0.389  CAX A1A1J 19 
A1A1J CAY C18 C 0 1 N N N N N N 84.543 -54.674 -4.313 -4.309 -1.184 1.225  CAY A1A1J 20 
A1A1J CAZ C19 C 0 1 N N S N N N 85.887 -54.654 -5.171 -5.336 -0.507 0.323  CAZ A1A1J 21 
A1A1J CBB C20 C 0 1 N N N N N N 87.004 -53.881 -4.446 -6.684 -0.484 1.046  CBB A1A1J 22 
A1A1J CBC C21 C 0 1 N N N N N N 86.501 -52.490 -3.981 -7.772 -0.006 0.081  CBC A1A1J 23 
A1A1J CBD C22 C 0 1 N N N N N N 85.959 -51.687 -5.159 -7.952 -1.036 -1.035 CBD A1A1J 24 
A1A1J CBE C23 C 0 1 N N N N N N 87.645 -51.679 -3.398 -9.090 0.160  0.841  CBE A1A1J 25 
A1A1J CBF C24 C 0 1 N N N N N N 79.456 -56.074 -5.816 2.297  -3.217 -0.246 CBF A1A1J 26 
A1A1J CBG C25 C 0 1 N N N N N N 78.238 -55.753 -5.223 3.273  -3.130 -1.101 CBG A1A1J 27 
A1A1J CBH C26 C 0 1 N N N N N N 76.929 -55.963 -5.737 3.973  -1.851 -1.450 CBH A1A1J 28 
A1A1J NAL N2  N 0 1 N N N N N N 81.357 -58.369 -6.358 0.673  0.068  0.258  NAL A1A1J 29 
A1A1J OAA O2  O 0 1 N N N N N N 77.671 -58.486 -6.772 3.757  0.475  -0.941 OAA A1A1J 30 
A1A1J OAH O3  O 0 1 N N N N N N 75.562 -60.892 -5.448 5.462  -0.006 1.531  OAH A1A1J 31 
A1A1J OAI O4  O 0 1 N N N N N N 77.941 -62.363 -5.795 3.938  3.123  0.396  OAI A1A1J 32 
A1A1J OAJ O5  O 0 1 N N N N N N 79.096 -60.553 -7.599 1.752  1.889  0.775  OAJ A1A1J 33 
A1A1J OAW O6  O 0 1 N N N N N N 83.173 -56.500 -5.336 -2.097 -0.827 0.285  OAW A1A1J 34 
A1A1J H1  H1  H 0 1 N N N N N N 84.928 -59.003 -7.858 -1.521 1.809  -2.298 H1  A1A1J 35 
A1A1J H3  H3  H 0 1 N N N N N N 83.587 -59.477 -5.386 -1.052 2.080  0.554  H3  A1A1J 36 
A1A1J H4  H4  H 0 1 N N N N N N 84.595 -57.684 -4.409 -2.822 0.863  1.124  H4  A1A1J 37 
A1A1J H5  H5  H 0 1 N N N N N N 85.113 -56.505 -7.197 -3.667 0.128  -1.615 H5  A1A1J 38 
A1A1J H6  H6  H 0 1 N N N N N N 86.458 -58.640 -5.379 -3.596 3.024  -0.584 H6  A1A1J 39 
A1A1J H7  H7  H 0 1 N N N N N N 86.943 -58.227 -7.059 -3.746 2.452  -2.278 H7  A1A1J 40 
A1A1J H8  H8  H 0 1 N N N N N N 86.574 -56.511 -4.456 -4.876 1.488  0.852  H8  A1A1J 41 
A1A1J H9  H9  H 0 1 N N N N N N 87.319 -55.959 -5.995 -5.743 1.302  -0.694 H9  A1A1J 42 
A1A1J H10 H10 H 0 1 N N N N N N 78.982 -58.507 -5.113 3.785  -0.758 0.717  H10 A1A1J 43 
A1A1J H11 H11 H 0 1 N N N N N N 80.056 -60.599 -5.768 2.672  0.715  2.210  H11 A1A1J 44 
A1A1J H12 H12 H 0 1 N N N N N N 77.954 -60.691 -4.512 4.312  2.323  2.264  H12 A1A1J 45 
A1A1J H13 H13 H 0 1 N N N N N N 76.555 -60.690 -7.236 6.236  1.783  0.852  H13 A1A1J 46 
A1A1J H14 H14 H 0 1 N N N N N N 75.638 -58.591 -6.655 5.414  1.641  -1.358 H14 A1A1J 47 
A1A1J H15 H15 H 0 1 N N N N N N 75.727 -58.861 -4.080 6.188  -0.435 -2.135 H15 A1A1J 48 
A1A1J H16 H16 H 0 1 N N N N N N 77.457 -58.392 -4.200 6.940  -0.356 -0.526 H16 A1A1J 49 
A1A1J H17 H17 H 0 1 N N N N N N 80.037 -58.588 -7.991 1.796  -0.916 -1.217 H17 A1A1J 50 
A1A1J H18 H18 H 0 1 N N N N N N 78.747 -56.591 -7.674 0.736  -2.307 0.858  H18 A1A1J 51 
A1A1J H19 H19 H 0 1 N N N N N N 80.533 -54.851 -7.924 2.371  -1.057 2.379  H19 A1A1J 52 
A1A1J H20 H20 H 0 1 N N N N N N 81.742 -56.029 -7.311 2.366  -2.831 2.521  H20 A1A1J 53 
A1A1J H21 H21 H 0 1 N N N N N N 80.886 -56.344 -8.859 3.662  -2.015 1.615  H21 A1A1J 54 
A1A1J H22 H22 H 0 1 N N N N N N 76.137 -56.387 -3.758 5.916  -2.559 -0.862 H22 A1A1J 55 
A1A1J H23 H23 H 0 1 N N N N N N 75.014 -56.774 -5.106 5.040  -1.669 0.405  H23 A1A1J 56 
A1A1J H24 H24 H 0 1 N N N N N N 83.586 -54.686 -6.208 -2.853 -2.690 0.850  H24 A1A1J 57 
A1A1J H25 H25 H 0 1 N N N N N N 82.476 -54.644 -4.796 -3.586 -1.985 -0.609 H25 A1A1J 58 
A1A1J H26 H26 H 0 1 N N N N N N 84.349 -53.670 -3.908 -4.793 -1.979 1.792  H26 A1A1J 59 
A1A1J H27 H27 H 0 1 N N N N N N 84.646 -55.390 -3.484 -3.892 -0.450 1.915  H27 A1A1J 60 
A1A1J H28 H28 H 0 1 N N N N N N 85.675 -54.156 -6.128 -5.439 -1.095 -0.589 H28 A1A1J 61 
A1A1J H29 H29 H 0 1 N N N N N N 87.330 -54.458 -3.568 -6.925 -1.487 1.397  H29 A1A1J 62 
A1A1J H30 H30 H 0 1 N N N N N N 87.853 -53.746 -5.132 -6.629 0.196  1.896  H30 A1A1J 63 
A1A1J H31 H31 H 0 1 N N N N N N 85.712 -52.620 -3.225 -7.479 0.951  -0.351 H31 A1A1J 64 
A1A1J H32 H32 H 0 1 N N N N N N 85.609 -50.706 -4.805 -8.306 -1.975 -0.609 H32 A1A1J 65 
A1A1J H33 H33 H 0 1 N N N N N N 86.756 -51.545 -5.903 -8.681 -0.667 -1.756 H33 A1A1J 66 
A1A1J H34 H34 H 0 1 N N N N N N 85.121 -52.231 -5.619 -6.998 -1.201 -1.535 H34 A1A1J 67 
A1A1J H35 H35 H 0 1 N N N N N N 88.075 -52.216 -2.540 -8.961 0.894  1.636  H35 A1A1J 68 
A1A1J H36 H36 H 0 1 N N N N N N 88.420 -51.534 -4.165 -9.865 0.500  0.154  H36 A1A1J 69 
A1A1J H37 H37 H 0 1 N N N N N N 87.269 -50.700 -3.067 -9.382 -0.797 1.273  H37 A1A1J 70 
A1A1J H38 H38 H 0 1 N N N N N N 80.342 -55.841 -5.244 1.826  -4.201 -0.129 H38 A1A1J 71 
A1A1J H39 H39 H 0 1 N N N N N N 78.294 -55.286 -4.251 3.581  -4.044 -1.615 H39 A1A1J 72 
A1A1J H40 H40 H 0 1 N N N N N N 76.442 -54.987 -5.883 3.318  -1.010 -1.222 H40 A1A1J 73 
A1A1J H41 H41 H 0 1 N N N N N N 77.004 -56.483 -6.703 4.201  -1.847 -2.516 H41 A1A1J 74 
A1A1J H42 H42 H 0 1 N N N N N N 81.404 -58.368 -5.359 0.502  0.240  1.197  H42 A1A1J 75 
A1A1J H43 H43 H 0 1 N N N N N N 75.593 -61.841 -5.479 5.589  0.157  2.476  H43 A1A1J 76 
A1A1J H44 H44 H 0 1 N N N N N N 77.183 -62.747 -5.370 4.696  3.722  0.366  H44 A1A1J 77 
A1A1J H45 H45 H 0 1 N N N N N N 79.212 -61.486 -7.735 1.542  2.637  1.351  H45 A1A1J 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 
A1A1J O   C   DOUB N N 1  
A1A1J CAN CAM SING N N 2  
A1A1J OAJ CAC SING N N 3  
A1A1J CAM CAK SING N N 4  
A1A1J CAM CBF SING N N 5  
A1A1J C   NAL SING N N 6  
A1A1J C   CA  SING N N 7  
A1A1J CAK NAL SING N N 8  
A1A1J CAK CAB SING N N 9  
A1A1J N   CD1 SING N N 10 
A1A1J N   CA  SING N N 11 
A1A1J OAA CAB SING N N 12 
A1A1J OAA CAF SING N N 13 
A1A1J CD1 CG  SING N N 14 
A1A1J CAC CAB SING N N 15 
A1A1J CAC CAD SING N N 16 
A1A1J CG  CD2 SING N N 17 
A1A1J CG  CB  SING N N 18 
A1A1J CAE CAF SING N N 19 
A1A1J CAE CAD SING N N 20 
A1A1J CAE OAH SING N N 21 
A1A1J CA  CB  SING N N 22 
A1A1J CAF CAG SING N N 23 
A1A1J CBF CBG DOUB N Z 24 
A1A1J OAI CAD SING N N 25 
A1A1J CBH CBG SING N N 26 
A1A1J CBH CAO SING N N 27 
A1A1J CD2 CAZ SING N N 28 
A1A1J CB  OAW SING N N 29 
A1A1J OAW CAX SING N N 30 
A1A1J CAX CAY SING N N 31 
A1A1J CAZ CBB SING N N 32 
A1A1J CAZ CAY SING N N 33 
A1A1J CBD CBC SING N N 34 
A1A1J CAO CAG SING N N 35 
A1A1J CBB CBC SING N N 36 
A1A1J CBC CBE SING N N 37 
A1A1J N   H1  SING N N 38 
A1A1J CA  H3  SING N N 39 
A1A1J CB  H4  SING N N 40 
A1A1J CG  H5  SING N N 41 
A1A1J CD1 H6  SING N N 42 
A1A1J CD1 H7  SING N N 43 
A1A1J CD2 H8  SING N N 44 
A1A1J CD2 H9  SING N N 45 
A1A1J CAB H10 SING N N 46 
A1A1J CAC H11 SING N N 47 
A1A1J CAD H12 SING N N 48 
A1A1J CAE H13 SING N N 49 
A1A1J CAF H14 SING N N 50 
A1A1J CAG H15 SING N N 51 
A1A1J CAG H16 SING N N 52 
A1A1J CAK H17 SING N N 53 
A1A1J CAM H18 SING N N 54 
A1A1J CAN H19 SING N N 55 
A1A1J CAN H20 SING N N 56 
A1A1J CAN H21 SING N N 57 
A1A1J CAO H22 SING N N 58 
A1A1J CAO H23 SING N N 59 
A1A1J CAX H24 SING N N 60 
A1A1J CAX H25 SING N N 61 
A1A1J CAY H26 SING N N 62 
A1A1J CAY H27 SING N N 63 
A1A1J CAZ H28 SING N N 64 
A1A1J CBB H29 SING N N 65 
A1A1J CBB H30 SING N N 66 
A1A1J CBC H31 SING N N 67 
A1A1J CBD H32 SING N N 68 
A1A1J CBD H33 SING N N 69 
A1A1J CBD H34 SING N N 70 
A1A1J CBE H35 SING N N 71 
A1A1J CBE H36 SING N N 72 
A1A1J CBE H37 SING N N 73 
A1A1J CBF H38 SING N N 74 
A1A1J CBG H39 SING N N 75 
A1A1J CBH H40 SING N N 76 
A1A1J CBH H41 SING N N 77 
A1A1J NAL H42 SING N N 78 
A1A1J OAH H43 SING N N 79 
A1A1J OAI H44 SING N N 80 
A1A1J OAJ H45 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 
A1A1J SMILES           ACDLabs              12.01 "CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(CCCC=CC1C)C(O)C(O)C2O"                                                                                                                                                                               
A1A1J InChI            InChI                1.06  "InChI=1S/C26H44N2O6/c1-14(2)11-16-9-10-33-24-17(12-16)13-27-20(24)26(32)28-19-15(3)7-5-4-6-8-18-21(29)22(30)23(31)25(19)34-18/h5,7,14-25,27,29-31H,4,6,8-13H2,1-3H3,(H,28,32)/b7-5-/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24-,25-/m1/s1" 
A1A1J InChIKey         InChI                1.06  GTINHTWOKOOASZ-WRUZVUBKSA-N                                                                                                                                                                                                              
A1A1J SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCC[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1"                                                                                                                             
A1A1J SMILES           CACTVS               3.385 "CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH]3[CH](C)C=CCCC[CH]4O[CH]3[CH](O)[CH](O)[CH]4O)C1"                                                                                                                                              
A1A1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1/C=C\CCC[C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C)C)CN3)O2)O)O)O"                                                                                                                     
A1A1J SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C=CCCCC2C(C(C(C(C1NC(=O)C3C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O"                                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A1J "SYSTEMATIC NAME" ACDLabs              12.01 "(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,2R,3R,4Z,9R,10R,11R,12R)-10,11,12-trihydroxy-3-methyl-13-oxabicyclo[7.3.1]tridec-4-en-2-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide"                                                                              
A1A1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S},5~{a}~{S},8~{S},8~{a}~{R})-4-(2-methylpropyl)-~{N}-[(1~{R},2~{R},3~{R},4~{Z},9~{R},10~{R},11~{R},12~{R})-3-methyl-10,11,12-tris(oxidanyl)-13-oxabicyclo[7.3.1]tridec-4-en-2-yl]-3,4,5,5~{a},6,7,8,8~{a}-octahydro-2~{H}-oxepino[2,3-c]pyrrole-8-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1J "Create component" 2024-08-08 RCSB 
A1A1J "Initial release"  2025-08-27 RCSB 
# 
