data_A1A1F
# 
_chem_comp.id                                    A1A1F 
_chem_comp.name                                  "(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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 O7" 
_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                        482.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1F 
_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        9D0G 
_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 
A1A1F N   N1  N 0 1 N N N N N N 84.536 -58.940 -6.772 -1.841 2.249  -1.403 N   A1A1F 1  
A1A1F CA  C1  C 0 1 N N S N N N 83.369 -58.458 -6.003 -1.359 1.436  -0.260 CA  A1A1F 2  
A1A1F C   C2  C 0 1 N N N N N N 82.095 -58.289 -6.883 -0.176 0.602  -0.680 C   A1A1F 3  
A1A1F O   O1  O 0 1 N N N N N N 82.127 -58.401 -8.109 0.035  0.398  -1.857 O   A1A1F 4  
A1A1F CB  C3  C 0 1 N N R N N N 83.826 -57.156 -5.342 -2.532 0.525  0.145  CB  A1A1F 5  
A1A1F CG  C4  C 0 1 N N S N N N 84.987 -56.748 -6.209 -3.661 0.856  -0.785 CG  A1A1F 6  
A1A1F CD1 C5  C 0 1 N N N N N N 85.639 -58.129 -6.284 -3.324 2.284  -1.283 CD1 A1A1F 7  
A1A1F CD2 C6  C 0 1 N N N N N N 86.012 -55.803 -5.457 -5.002 0.879  -0.032 CD2 A1A1F 8  
A1A1F CAB C7  C 0 1 N N R N N N 78.553 -58.694 -6.159 3.086  -0.026 0.248  CAB A1A1F 9  
A1A1F CAC C8  C 0 1 N N R N N N 78.762 -60.135 -6.203 2.839  1.147  1.194  CAC A1A1F 10 
A1A1F CAD C9  C 0 1 N N S N N N 77.537 -60.719 -5.498 4.104  2.017  1.208  CAD A1A1F 11 
A1A1F CAE C10 C 0 1 N N R N N N 76.255 -60.223 -6.197 5.318  1.185  0.792  CAE A1A1F 12 
A1A1F CAF C11 C 0 1 N N S N N N 76.163 -58.797 -6.169 5.167  0.730  -0.665 CAF A1A1F 13 
A1A1F CAK C12 C 0 1 N N R N N N 79.648 -57.880 -6.871 1.797  -0.729 -0.156 CAK A1A1F 14 
A1A1F CAM C13 C 0 1 N N R N N N 79.212 -56.426 -6.891 1.740  -2.086 0.542  CAM A1A1F 15 
A1A1F CAN C14 C 0 1 N N N N N N 80.255 -55.661 -7.669 2.568  -2.017 1.826  CAN A1A1F 16 
A1A1F CAO C15 C 0 1 N N N N N N 75.760 -56.846 -4.778 5.235  -1.681 -0.577 CAO A1A1F 17 
A1A1F CAX C16 C 0 1 N N N N N N 82.990 -54.849 -5.106 -3.230 -1.767 0.363  CAX A1A1F 18 
A1A1F CAY C17 C 0 1 N N N N N N 84.156 -54.553 -4.214 -4.327 -1.194 1.223  CAY A1A1F 19 
A1A1F CAZ C18 C 0 1 N N S N N N 85.473 -54.460 -5.070 -5.359 -0.513 0.329  CAZ A1A1F 20 
A1A1F CBB C19 C 0 1 N N N N N N 86.575 -53.619 -4.348 -6.705 -0.501 1.056  CBB A1A1F 21 
A1A1F CBC C20 C 0 1 N N N N N N 86.074 -52.153 -4.162 -7.798 -0.022 0.097  CBC A1A1F 22 
A1A1F CBD C21 C 0 1 N N N N N N 85.429 -51.632 -5.461 -7.975 -1.046 -1.026 CBD A1A1F 23 
A1A1F CBE C22 C 0 1 N N N N N N 87.219 -51.217 -3.904 -9.115 0.131  0.861  CBE A1A1F 24 
A1A1F CBF C23 C 0 1 N N N N N N 79.066 -55.886 -5.610 2.265  -3.194 -0.314 CBF A1A1F 25 
A1A1F CBG C24 C 0 1 N N N N N N 77.850 -55.665 -4.993 3.263  -3.103 -1.145 CBG A1A1F 26 
A1A1F CBH C25 C 0 1 N N N N N N 76.629 -55.949 -5.630 3.993  -1.832 -1.452 CBH A1A1F 27 
A1A1F NAL N2  N 0 1 N N N N N N 80.955 -58.040 -6.202 0.647  0.082  0.252  NAL A1A1F 28 
A1A1F OAA O2  O 0 1 N N N N N N 77.299 -58.365 -6.848 3.779  0.450  -0.918 OAA A1A1F 29 
A1A1F OAG O3  O 0 1 N N N N N N 76.135 -58.274 -4.829 5.916  -0.464 -0.884 OAG A1A1F 30 
A1A1F OAH O4  O 0 1 N N N N N N 75.139 -60.738 -5.571 5.420  0.038  1.639  OAH A1A1F 31 
A1A1F OAI O5  O 0 1 N N N N N N 77.468 -62.162 -5.561 3.943  3.104  0.295  OAI A1A1F 32 
A1A1F OAJ O6  O 0 1 N N N N N N 78.786 -60.480 -7.579 1.728  1.917  0.730  OAJ A1A1F 33 
A1A1F OAW O7  O 0 1 N N N N N N 82.751 -56.225 -5.343 -2.123 -0.826 0.263  OAW A1A1F 34 
A1A1F H1  H1  H 0 1 N N N N N N 84.398 -58.799 -7.752 -1.559 1.840  -2.282 H1  A1A1F 35 
A1A1F H3  H3  H 0 1 N N N N N N 83.139 -59.185 -5.210 -1.084 2.085  0.571  H3  A1A1F 36 
A1A1F H4  H4  H 0 1 N N N N N N 84.174 -57.362 -4.319 -2.840 0.849  1.139  H4  A1A1F 37 
A1A1F H5  H5  H 0 1 N N N N N N 84.690 -56.351 -7.191 -3.699 0.145  -1.610 H5  A1A1F 38 
A1A1F H6  H6  H 0 1 N N N N N N 85.980 -58.467 -5.294 -3.635 3.031  -0.552 H6  A1A1F 39 
A1A1F H7  H7  H 0 1 N N N N N N 86.486 -58.137 -6.986 -3.786 2.475  -2.251 H7  A1A1F 40 
A1A1F H8  H8  H 0 1 N N N N N N 86.339 -56.316 -4.540 -4.905 1.479  0.873  H8  A1A1F 41 
A1A1F H9  H9  H 0 1 N N N N N N 86.877 -55.645 -6.117 -5.776 1.302  -0.673 H9  A1A1F 42 
A1A1F H10 H10 H 0 1 N N N N N N 78.494 -58.361 -5.112 3.733  -0.749 0.762  H10 A1A1F 43 
A1A1F H11 H11 H 0 1 N N N N N N 79.686 -60.428 -5.682 2.636  0.775  2.199  H11 A1A1F 44 
A1A1F H12 H12 H 0 1 N N N N N N 77.528 -60.381 -4.451 4.262  2.410  2.213  H12 A1A1F 45 
A1A1F H13 H13 H 0 1 N N N N N N 76.290 -60.563 -7.242 6.220  1.789  0.891  H13 A1A1F 46 
A1A1F H14 H14 H 0 1 N N N N N N 75.258 -58.476 -6.705 5.504  1.515  -1.335 H14 A1A1F 47 
A1A1F H15 H15 H 0 1 N N N N N N 79.727 -58.238 -7.908 1.780  -0.870 -1.237 H15 A1A1F 48 
A1A1F H16 H16 H 0 1 N N N N N N 78.258 -56.361 -7.435 0.705  -2.304 0.804  H16 A1A1F 49 
A1A1F H17 H17 H 0 1 N N N N N N 79.977 -54.597 -7.708 2.359  -1.081 2.344  H17 A1A1F 50 
A1A1F H18 H18 H 0 1 N N N N N N 81.232 -55.766 -7.174 2.309  -2.856 2.472  H18 A1A1F 51 
A1A1F H19 H19 H 0 1 N N N N N N 80.317 -56.062 -8.692 3.629  -2.065 1.577  H19 A1A1F 52 
A1A1F H20 H20 H 0 1 N N N N N N 75.832 -56.507 -3.734 4.938  -1.673 0.472  H20 A1A1F 53 
A1A1F H21 H21 H 0 1 N N N N N N 74.720 -56.749 -5.124 5.905  -2.521 -0.756 H21 A1A1F 54 
A1A1F H22 H22 H 0 1 N N N N N N 83.170 -54.362 -6.076 -2.870 -2.694 0.808  H22 A1A1F 55 
A1A1F H23 H23 H 0 1 N N N N N N 82.089 -54.421 -4.643 -3.623 -1.974 -0.632 H23 A1A1F 56 
A1A1F H24 H24 H 0 1 N N N N N N 83.987 -53.596 -3.698 -4.802 -1.997 1.787  H24 A1A1F 57 
A1A1F H25 H25 H 0 1 N N N N N N 84.260 -55.357 -3.470 -3.903 -0.467 1.915  H25 A1A1F 58 
A1A1F H26 H26 H 0 1 N N N N N N 85.215 -53.924 -5.995 -5.463 -1.095 -0.587 H26 A1A1F 59 
A1A1F H27 H27 H 0 1 N N N N N N 86.787 -54.061 -3.364 -6.940 -1.508 1.401  H27 A1A1F 60 
A1A1F H28 H28 H 0 1 N N N N N N 87.492 -53.619 -4.955 -6.651 0.173  1.910  H28 A1A1F 61 
A1A1F H29 H29 H 0 1 N N N N N N 85.347 -52.110 -3.338 -7.511 0.939  -0.329 H29 A1A1F 62 
A1A1F H30 H30 H 0 1 N N N N N N 85.083 -50.599 -5.310 -8.708 -0.675 -1.742 H30 A1A1F 63 
A1A1F H31 H31 H 0 1 N N N N N N 86.170 -51.655 -6.273 -7.021 -1.201 -1.530 H31 A1A1F 64 
A1A1F H32 H32 H 0 1 N N N N N N 84.574 -52.270 -5.727 -8.322 -1.990 -0.606 H32 A1A1F 65 
A1A1F H33 H33 H 0 1 N N N N N N 87.741 -51.520 -2.984 -8.988 0.860  1.661  H33 A1A1F 66 
A1A1F H34 H34 H 0 1 N N N N N N 87.920 -51.253 -4.751 -9.893 0.472  0.178  H34 A1A1F 67 
A1A1F H35 H35 H 0 1 N N N N N N 86.836 -50.192 -3.788 -9.401 -0.831 1.287  H35 A1A1F 68 
A1A1F H36 H36 H 0 1 N N N N N N 79.962 -55.625 -5.067 1.773  -4.172 -0.238 H36 A1A1F 69 
A1A1F H37 H37 H 0 1 N N N N N N 77.837 -55.262 -3.991 3.562  -4.010 -1.676 H37 A1A1F 70 
A1A1F H38 H38 H 0 1 N N N N N N 76.095 -55.006 -5.817 3.327  -0.987 -1.276 H38 A1A1F 71 
A1A1F H39 H39 H 0 1 N N N N N N 76.833 -56.452 -6.587 4.292  -1.837 -2.500 H39 A1A1F 72 
A1A1F H40 H40 H 0 1 N N N N N N 80.998 -57.961 -5.206 0.478  0.245  1.193  H40 A1A1F 73 
A1A1F H41 H41 H 0 1 N N N N N N 75.181 -61.687 -5.579 6.174  -0.533 1.438  H41 A1A1F 74 
A1A1F H42 H42 H 0 1 N N N N N N 76.689 -62.462 -5.108 4.705  3.698  0.251  H42 A1A1F 75 
A1A1F H43 H43 H 0 1 N N N N N N 78.921 -61.416 -7.669 1.517  2.679  1.287  H43 A1A1F 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 
A1A1F O   C   DOUB N N 1  
A1A1F CAN CAM SING N N 2  
A1A1F OAJ CAC SING N N 3  
A1A1F CAM CAK SING N N 4  
A1A1F CAM CBF SING N N 5  
A1A1F C   NAL SING N N 6  
A1A1F C   CA  SING N N 7  
A1A1F CAK NAL SING N N 8  
A1A1F CAK CAB SING N N 9  
A1A1F OAA CAF SING N N 10 
A1A1F OAA CAB SING N N 11 
A1A1F N   CD1 SING N N 12 
A1A1F N   CA  SING N N 13 
A1A1F CD1 CG  SING N N 14 
A1A1F CG  CD2 SING N N 15 
A1A1F CG  CB  SING N N 16 
A1A1F CAC CAB SING N N 17 
A1A1F CAC CAD SING N N 18 
A1A1F CAE CAF SING N N 19 
A1A1F CAE OAH SING N N 20 
A1A1F CAE CAD SING N N 21 
A1A1F CAF OAG SING N N 22 
A1A1F CA  CB  SING N N 23 
A1A1F CBH CBG SING N N 24 
A1A1F CBH CAO SING N N 25 
A1A1F CBF CBG DOUB N Z 26 
A1A1F OAI CAD SING N N 27 
A1A1F CBD CBC SING N N 28 
A1A1F CD2 CAZ SING N N 29 
A1A1F OAW CB  SING N N 30 
A1A1F OAW CAX SING N N 31 
A1A1F CAX CAY SING N N 32 
A1A1F CAZ CBB SING N N 33 
A1A1F CAZ CAY SING N N 34 
A1A1F OAG CAO SING N N 35 
A1A1F CBB CBC SING N N 36 
A1A1F CBC CBE SING N N 37 
A1A1F N   H1  SING N N 38 
A1A1F CA  H3  SING N N 39 
A1A1F CB  H4  SING N N 40 
A1A1F CG  H5  SING N N 41 
A1A1F CD1 H6  SING N N 42 
A1A1F CD1 H7  SING N N 43 
A1A1F CD2 H8  SING N N 44 
A1A1F CD2 H9  SING N N 45 
A1A1F CAB H10 SING N N 46 
A1A1F CAC H11 SING N N 47 
A1A1F CAD H12 SING N N 48 
A1A1F CAE H13 SING N N 49 
A1A1F CAF H14 SING N N 50 
A1A1F CAK H15 SING N N 51 
A1A1F CAM H16 SING N N 52 
A1A1F CAN H17 SING N N 53 
A1A1F CAN H18 SING N N 54 
A1A1F CAN H19 SING N N 55 
A1A1F CAO H20 SING N N 56 
A1A1F CAO H21 SING N N 57 
A1A1F CAX H22 SING N N 58 
A1A1F CAX H23 SING N N 59 
A1A1F CAY H24 SING N N 60 
A1A1F CAY H25 SING N N 61 
A1A1F CAZ H26 SING N N 62 
A1A1F CBB H27 SING N N 63 
A1A1F CBB H28 SING N N 64 
A1A1F CBC H29 SING N N 65 
A1A1F CBD H30 SING N N 66 
A1A1F CBD H31 SING N N 67 
A1A1F CBD H32 SING N N 68 
A1A1F CBE H33 SING N N 69 
A1A1F CBE H34 SING N N 70 
A1A1F CBE H35 SING N N 71 
A1A1F CBF H36 SING N N 72 
A1A1F CBG H37 SING N N 73 
A1A1F CBH H38 SING N N 74 
A1A1F CBH H39 SING N N 75 
A1A1F NAL H40 SING N N 76 
A1A1F OAH H41 SING N N 77 
A1A1F OAI H42 SING N N 78 
A1A1F 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 
A1A1F SMILES           ACDLabs              12.01 "CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(OCCC=CC1C)C(O)C(O)C2O"                                                                                                                                                                                
A1A1F InChI            InChI                1.06  "InChI=1S/C25H42N2O7/c1-13(2)10-15-7-9-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-8-33-25-21(30)19(28)20(29)23(17)34-25/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" 
A1A1F InChIKey         InChI                1.06  UORRPMFGOXZTOE-HXXHCSKISA-N                                                                                                                                                                                                               
A1A1F 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/CCO[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1"                                                                                                                              
A1A1F SMILES           CACTVS               3.385 "CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH]3[CH](C)C=CCCO[CH]4O[CH]3[CH](O)[CH](O)[CH]4O)C1"                                                                                                                                               
A1A1F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1/C=C\CCO[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"                                                                                                                      
A1A1F SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C=CCCOC2C(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 
A1A1F "SYSTEMATIC NAME" ACDLabs              12.01 "(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)"                                                         
A1A1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S},5~{a}~{S},8~{S},8~{a}~{R})-4-(2-methylpropyl)-~{N}-[(1~{S},5~{Z},7~{R},8~{R},9~{R},10~{R},11~{S},12~{R})-7-methyl-10,11,12-tris(oxidanyl)-2,13-dioxabicyclo[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 
A1A1F "Create component" 2024-08-08 RCSB 
A1A1F "Initial release"  2025-08-27 RCSB 
# 
