data_A1A1K
# 
_chem_comp.id                                    A1A1K 
_chem_comp.name                                  "(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-selenabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H42 N2 O6 Se" 
_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                        545.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1K 
_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        9D0I 
_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 
A1A1K OAA  O1  O  0 1 N N N N N N 77.532 -58.270 -6.722 3.310   0.070  -1.064 OAA  A1A1K 1  
A1A1K CAF  C1  C  0 1 N N R N N N 76.398 -58.750 -5.967 4.154   -0.357 0.026  CAF  A1A1K 2  
A1A1K CAK  C2  C  0 1 N N R N N N 79.943 -57.942 -6.953 1.046   0.114  -0.297 CAK  A1A1K 3  
A1A1K CAM  C3  C  0 1 N N R N N N 79.599 -56.497 -7.025 0.722   1.397  -1.057 CAM  A1A1K 4  
A1A1K CAN  C4  C  0 1 N N N N N N 80.543 -55.803 -8.004 1.718   1.551  -2.208 CAN  A1A1K 5  
A1A1K CAO  C5  C  0 1 N N N N N N 76.283 -56.060 -4.747 4.222   2.511  0.843  CAO  A1A1K 6  
A1A1K CBB  C6  C  0 1 N N N N N N 86.887 -53.592 -4.476 -7.496  -0.132 -1.176 CBB  A1A1K 7  
A1A1K CBC  C7  C  0 1 N N N N N N 86.323 -52.175 -4.180 -8.579  0.192  -0.145 CBC  A1A1K 8  
A1A1K CBD  C8  C  0 1 N N N N N N 85.741 -51.587 -5.466 -8.624  1.703  0.091  CBD  A1A1K 9  
A1A1K CBE  C9  C  0 1 N N N N N N 87.374 -51.219 -3.641 -9.937  -0.284 -0.664 CBE  A1A1K 10 
A1A1K CBF  C10 C  0 1 N N N N N N 79.696 -55.995 -5.735 0.784   2.622  -0.201 CBF  A1A1K 11 
A1A1K CBG  C11 C  0 1 N N N N N N 78.604 -55.484 -5.053 1.744   2.877  0.647  CBG  A1A1K 12 
A1A1K CBH  C12 C  0 1 N N N N N N 77.356 -55.489 -5.681 2.823   1.885  0.951  CBH  A1A1K 13 
A1A1K N    N1  N  0 1 N N N N N N 84.795 -59.032 -6.804 -2.727  -1.175 2.489  N    A1A1K 14 
A1A1K CA   C13 C  0 1 N N S N N N 83.663 -58.537 -6.022 -2.240  -1.275 1.091  CA   A1A1K 15 
A1A1K C    C14 C  0 1 N N N N N N 82.406 -58.326 -6.940 -0.988  -0.455 0.919  C    A1A1K 16 
A1A1K O    O2  O  0 1 N N N N N N 82.461 -58.428 -8.170 -0.713  0.410  1.724  O    A1A1K 17 
A1A1K CB   C15 C  0 1 N N R N N N 84.168 -57.254 -5.310 -3.365  -0.714 0.203  CB   A1A1K 18 
A1A1K CG   C16 C  0 1 N N S N N N 85.276 -56.802 -6.216 -4.474  -0.315 1.130  CG   A1A1K 19 
A1A1K CD1  C17 C  0 1 N N N N N N 85.928 -58.160 -6.429 -4.213  -1.160 2.403  CD1  A1A1K 20 
A1A1K CD2  C18 C  0 1 N N N N N N 86.324 -55.872 -5.486 -5.844  -0.688 0.541  CD2  A1A1K 21 
A1A1K CAB  C19 C  0 1 N N R N N N 78.805 -58.676 -6.167 2.076   -0.679 -1.115 CAB  A1A1K 22 
A1A1K CAC  C20 C  0 1 N N R N N N 78.938 -60.126 -6.277 2.316   -2.056 -0.495 CAC  A1A1K 23 
A1A1K CAD  C21 C  0 1 N N S N N N 77.766 -60.769 -5.560 3.692   -2.594 -0.900 CAD  A1A1K 24 
A1A1K CAE  C22 C  0 1 N N R N N N 76.440 -60.230 -6.103 4.800   -1.686 -0.337 CAE  A1A1K 25 
A1A1K CAX  C23 C  0 1 N N N N N N 83.289 -54.969 -5.047 -3.912  1.002  -1.393 CAX  A1A1K 26 
A1A1K CAY  C24 C  0 1 N N N N N N 84.528 -54.621 -4.226 -5.087  0.123  -1.717 CAY  A1A1K 27 
A1A1K CAZ  C25 C  0 1 N N S N N N 85.788 -54.497 -5.138 -6.122  0.216  -0.600 CAZ  A1A1K 28 
A1A1K NAL  N2  N  0 1 N N N N N N 81.258 -58.107 -6.281 -0.172  -0.683 -0.130 NAL  A1A1K 29 
A1A1K OAH  O3  O  0 1 N N N N N N 75.337 -60.745 -5.388 5.811   -1.481 -1.326 OAH  A1A1K 30 
A1A1K OAI  O4  O  0 1 N N N N N N 77.836 -62.188 -5.774 3.856   -3.915 -0.382 OAI  A1A1K 31 
A1A1K OAJ  O5  O  0 1 N N N N N N 78.925 -60.494 -7.661 2.250   -1.951 0.928  OAJ  A1A1K 32 
A1A1K OAW  O6  O  0 1 N N N N N N 83.047 -56.344 -5.180 -2.870  0.233  -0.727 OAW  A1A1K 33 
A1A1K SEAG SE1 SE 0 0 N N N N N N 76.413 -57.953 -4.134 5.466   1.050  0.387  SEAG A1A1K 34 
A1A1K H1   H1  H  0 1 N N N N N N 75.467 -58.373 -6.416 3.523   -0.495 0.910  H1   A1A1K 35 
A1A1K H2   H2  H  0 1 N N N N N N 79.993 -58.360 -7.969 1.462   0.359  0.680  H2   A1A1K 36 
A1A1K H3   H3  H  0 1 N N N N N N 78.570 -56.393 -7.400 -0.281  1.313  -1.475 H3   A1A1K 37 
A1A1K H4   H4  H  0 1 N N N N N N 80.292 -54.733 -8.060 1.715   0.646  -2.815 H4   A1A1K 38 
A1A1K H5   H5  H  0 1 N N N N N N 81.580 -55.918 -7.657 1.431   2.403  -2.825 H5   A1A1K 39 
A1A1K H6   H6  H  0 1 N N N N N N 80.437 -56.257 -9.000 2.717   1.715  -1.804 H6   A1A1K 40 
A1A1K H7   H7  H  0 1 N N N N N N 76.279 -55.432 -3.844 4.232   3.267  0.058  H7   A1A1K 41 
A1A1K H8   H8  H  0 1 N N N N N N 75.320 -55.959 -5.268 4.506   2.959  1.795  H8   A1A1K 42 
A1A1K H9   H9  H  0 1 N N N N N N 87.216 -54.054 -3.534 -7.531  -1.194 -1.418 H9   A1A1K 43 
A1A1K H10  H10 H  0 1 N N N N N N 87.744 -53.504 -5.160 -7.670  0.452  -2.080 H10  A1A1K 44 
A1A1K H11  H11 H  0 1 N N N N N N 85.516 -52.270 -3.439 -8.350  -0.316 0.793  H11  A1A1K 45 
A1A1K H12  H12 H  0 1 N N N N N N 85.340 -50.583 -5.262 -8.759  2.215  -0.862 H12  A1A1K 46 
A1A1K H13  H13 H  0 1 N N N N N N 86.531 -51.518 -6.228 -9.455  1.943  0.753  H13  A1A1K 47 
A1A1K H14  H14 H  0 1 N N N N N N 84.933 -52.237 -5.833 -7.689  2.027  0.548  H14  A1A1K 48 
A1A1K H15  H15 H  0 1 N N N N N N 87.803 -51.629 -2.715 -9.905  -1.361 -0.832 H15  A1A1K 49 
A1A1K H16  H16 H  0 1 N N N N N N 88.171 -51.091 -4.388 -10.708 -0.054 0.071  H16  A1A1K 50 
A1A1K H17  H17 H  0 1 N N N N N N 86.909 -50.244 -3.430 -10.165 0.223  -1.602 H17  A1A1K 51 
A1A1K H18  H18 H  0 1 N N N N N N 80.658 -56.003 -5.245 -0.018  3.360  -0.287 H18  A1A1K 52 
A1A1K H19  H19 H  0 1 N N N N N N 78.715 -55.089 -4.054 1.726   3.826  1.179  H19  A1A1K 53 
A1A1K H20  H20 H  0 1 N N N N N N 77.085 -54.459 -5.955 2.750   1.055  0.248  H20  A1A1K 54 
A1A1K H21  H21 H  0 1 N N N N N N 77.411 -56.108 -6.589 2.681   1.505  1.963  H21  A1A1K 55 
A1A1K H22  H22 H  0 1 N N N N N N 84.605 -58.960 -7.783 -2.382  -0.337 2.933  H22  A1A1K 56 
A1A1K H24  H24 H  0 1 N N N N N N 83.400 -59.277 -5.252 -2.045  -2.316 0.836  H24  A1A1K 57 
A1A1K H25  H25 H  0 1 N N N N N N 84.573 -57.520 -4.322 -3.745  -1.556 -0.377 H25  A1A1K 58 
A1A1K H26  H26 H  0 1 N N N N N N 84.912 -56.353 -7.152 -4.428  0.753  1.345  H26  A1A1K 59 
A1A1K H27  H27 H  0 1 N N N N N N 86.408 -58.515 -5.505 -4.603  -2.170 2.283  H27  A1A1K 60 
A1A1K H28  H28 H  0 1 N N N N N N 86.674 -58.116 -7.236 -4.646  -0.680 3.281  H28  A1A1K 61 
A1A1K H29  H29 H  0 1 N N N N N N 86.637 -56.367 -4.555 -5.827  -1.721 0.195  H29  A1A1K 62 
A1A1K H30  H30 H  0 1 N N N N N N 87.195 -55.747 -6.146 -6.616  -0.567 1.301  H30  A1A1K 63 
A1A1K H31  H31 H  0 1 N N N N N N 78.866 -58.377 -5.110 1.749   -0.769 -2.142 H31  A1A1K 64 
A1A1K H32  H32 H  0 1 N N N N N N 79.875 -60.454 -5.803 1.545   -2.746 -0.839 H32  A1A1K 65 
A1A1K H33  H33 H  0 1 N N N N N N 77.831 -60.542 -4.486 3.764   -2.620 -1.988 H33  A1A1K 66 
A1A1K H34  H34 H  0 1 N N N N N N 76.362 -60.497 -7.167 5.237   -2.142 0.552  H34  A1A1K 67 
A1A1K H35  H35 H  0 1 N N N N N N 83.413 -54.543 -6.054 -3.514  1.426  -2.315 H35  A1A1K 68 
A1A1K H36  H36 H  0 1 N N N N N N 82.415 -54.512 -4.560 -4.236  1.810  -0.736 H36  A1A1K 69 
A1A1K H37  H37 H  0 1 N N N N N N 84.700 -55.412 -3.481 -5.535  0.448  -2.655 H37  A1A1K 70 
A1A1K H38  H38 H  0 1 N N N N N N 84.361 -53.663 -3.711 -4.751  -0.909 -1.814 H38  A1A1K 71 
A1A1K H39  H39 H  0 1 N N N N N N 85.475 -54.006 -6.071 -6.148  1.242  -0.234 H39  A1A1K 72 
A1A1K H40  H40 H  0 1 N N N N N N 81.289 -58.052 -5.283 -0.391  -1.375 -0.773 H40  A1A1K 73 
A1A1K H41  H41 H  0 1 N N N N N N 75.331 -61.693 -5.453 6.522   -0.890 -1.045 H41  A1A1K 74 
A1A1K H42  H42 H  0 1 N N N N N N 77.109 -62.612 -5.332 4.707   -4.320 -0.600 H42  A1A1K 75 
A1A1K H43  H43 H  0 1 N N N N N N 79.011 -61.437 -7.739 2.394   -2.788 1.391  H43  A1A1K 76 
# 
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 
A1A1K O   C    DOUB N N 1  
A1A1K CAN CAM  SING N N 2  
A1A1K OAJ CAC  SING N N 3  
A1A1K CAM CAK  SING N N 4  
A1A1K CAM CBF  SING N N 5  
A1A1K CAK NAL  SING N N 6  
A1A1K CAK CAB  SING N N 7  
A1A1K C   NAL  SING N N 8  
A1A1K C   CA   SING N N 9  
A1A1K N   CD1  SING N N 10 
A1A1K N   CA   SING N N 11 
A1A1K OAA CAB  SING N N 12 
A1A1K OAA CAF  SING N N 13 
A1A1K CD1 CG   SING N N 14 
A1A1K CAC CAB  SING N N 15 
A1A1K CAC CAD  SING N N 16 
A1A1K CG  CD2  SING N N 17 
A1A1K CG  CB   SING N N 18 
A1A1K CAE CAF  SING N N 19 
A1A1K CAE CAD  SING N N 20 
A1A1K CAE OAH  SING N N 21 
A1A1K CA  CB   SING N N 22 
A1A1K CAF SEAG SING N N 23 
A1A1K OAI CAD  SING N N 24 
A1A1K CBF CBG  DOUB N Z 25 
A1A1K CBH CBG  SING N N 26 
A1A1K CBH CAO  SING N N 27 
A1A1K CD2 CAZ  SING N N 28 
A1A1K CBD CBC  SING N N 29 
A1A1K CB  OAW  SING N N 30 
A1A1K OAW CAX  SING N N 31 
A1A1K CAZ CBB  SING N N 32 
A1A1K CAZ CAY  SING N N 33 
A1A1K CAX CAY  SING N N 34 
A1A1K CAO SEAG SING N N 35 
A1A1K CBB CBC  SING N N 36 
A1A1K CBC CBE  SING N N 37 
A1A1K CAF H1   SING N N 38 
A1A1K CAK H2   SING N N 39 
A1A1K CAM H3   SING N N 40 
A1A1K CAN H4   SING N N 41 
A1A1K CAN H5   SING N N 42 
A1A1K CAN H6   SING N N 43 
A1A1K CAO H7   SING N N 44 
A1A1K CAO H8   SING N N 45 
A1A1K CBB H9   SING N N 46 
A1A1K CBB H10  SING N N 47 
A1A1K CBC H11  SING N N 48 
A1A1K CBD H12  SING N N 49 
A1A1K CBD H13  SING N N 50 
A1A1K CBD H14  SING N N 51 
A1A1K CBE H15  SING N N 52 
A1A1K CBE H16  SING N N 53 
A1A1K CBE H17  SING N N 54 
A1A1K CBF H18  SING N N 55 
A1A1K CBG H19  SING N N 56 
A1A1K CBH H20  SING N N 57 
A1A1K CBH H21  SING N N 58 
A1A1K N   H22  SING N N 59 
A1A1K CA  H24  SING N N 60 
A1A1K CB  H25  SING N N 61 
A1A1K CG  H26  SING N N 62 
A1A1K CD1 H27  SING N N 63 
A1A1K CD1 H28  SING N N 64 
A1A1K CD2 H29  SING N N 65 
A1A1K CD2 H30  SING N N 66 
A1A1K CAB H31  SING N N 67 
A1A1K CAC H32  SING N N 68 
A1A1K CAD H33  SING N N 69 
A1A1K CAE H34  SING N N 70 
A1A1K CAX H35  SING N N 71 
A1A1K CAX H36  SING N N 72 
A1A1K CAY H37  SING N N 73 
A1A1K CAY H38  SING N N 74 
A1A1K CAZ H39  SING N N 75 
A1A1K NAL H40  SING N N 76 
A1A1K OAH H41  SING N N 77 
A1A1K OAI H42  SING N N 78 
A1A1K OAJ H43  SING N N 79 
# 
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 
A1A1K SMILES           ACDLabs              12.01 "CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC([Se]CCC=CC1C)C(O)C(O)C2O"                                                                                                                                                                               
A1A1K InChI            InChI                1.06  "InChI=1S/C25H42N2O6Se/c1-13(2)10-15-7-8-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-9-34-25-21(30)19(28)20(29)23(17)33-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25-/m1/s1" 
A1A1K InChIKey         InChI                1.06  DWSVZZQFMWHDFH-JBYNEVPESA-N                                                                                                                                                                                                                 
A1A1K 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/CC[Se][C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1"                                                                                                                             
A1A1K SMILES           CACTVS               3.385 "CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH]3[CH](C)C=CCC[Se][CH]4O[CH]3[CH](O)[CH](O)[CH]4O)C1"                                                                                                                                              
A1A1K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1/C=C\CC[Se][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"                                                                                                                     
A1A1K SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C=CCC[Se]C2C(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 
A1A1K "SYSTEMATIC NAME" ACDLabs              12.01 "(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-selenabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)"                                                         
A1A1K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S},5~{a}~{S},8~{S},8~{a}~{R})-4-(2-methylpropyl)-~{N}-[(1~{R},5~{Z},7~{R},8~{R},9~{R},10~{R},11~{S},12~{R})-7-methyl-10,11,12-tris(oxidanyl)-13-oxa-2-selenabicyclo[7.3.1]tridec-5-en-8-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 
A1A1K "Create component" 2024-08-08 RCSB 
A1A1K "Initial release"  2025-08-27 RCSB 
# 
