data_A1L55
# 
_chem_comp.id                                    A1L55 
_chem_comp.name                                  "(-)-englerin A" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H34 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-20 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        442.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L55 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L55 C10 C1  C 0 1 N N N N N N ? ? ? -1.206 0.412  -0.933 C10 A1L55 1  
A1L55 C13 C2  C 0 1 N N N N N N ? ? ? -2.948 2.955  0.104  C13 A1L55 2  
A1L55 C17 C3  C 0 1 N N S N N N ? ? ? -3.098 -0.689 0.157  C17 A1L55 3  
A1L55 C18 C4  C 0 1 N N N N N N ? ? ? -4.597 -0.521 0.410  C18 A1L55 4  
A1L55 C20 C5  C 0 1 N N R N N N ? ? ? -0.895 -1.421 0.983  C20 A1L55 5  
A1L55 C21 C6  C 0 1 N N R N N N ? ? ? -0.314 -2.138 2.189  C21 A1L55 6  
A1L55 C22 C7  C 0 1 N N N N N N ? ? ? -0.109 -3.622 1.877  C22 A1L55 7  
A1L55 C23 C8  C 0 1 N N N N N N ? ? ? -1.374 -1.963 3.308  C23 A1L55 8  
A1L55 C24 C9  C 0 1 N N N N N N ? ? ? -2.585 -1.236 2.654  C24 A1L55 9  
A1L55 C02 C10 C 0 1 N N N N N N ? ? ? 1.495  -0.861 0.086  C02 A1L55 10 
A1L55 C04 C11 C 0 1 N N S N N N ? ? ? -0.562 -1.929 -0.403 C04 A1L55 11 
A1L55 C05 C12 C 0 1 N N R N N N ? ? ? -1.402 -1.061 -1.375 C05 A1L55 12 
A1L55 C06 C13 C 0 1 N N N N N N ? ? ? -1.008 -1.286 -2.836 C06 A1L55 13 
A1L55 C07 C14 C 0 1 N N N N N N ? ? ? -1.107 -2.777 -3.167 C07 A1L55 14 
A1L55 C08 C15 C 0 1 N N N N N N ? ? ? -1.951 -0.497 -3.746 C08 A1L55 15 
A1L55 C11 C16 C 0 1 N N R N N N ? ? ? -2.330 0.653  0.097  C11 A1L55 16 
A1L55 C14 C17 C 0 1 N N N N N N ? ? ? -3.817 4.112  -0.318 C14 A1L55 17 
A1L55 C19 C18 C 0 1 N N R N N N ? ? ? -2.428 -1.594 1.176  C19 A1L55 18 
A1L55 C25 C19 C 0 1 N N N N N N ? ? ? 2.889  -0.538 -0.218 C25 A1L55 19 
A1L55 C26 C20 C 0 1 N N N N N N ? ? ? 3.553  0.361  0.538  C26 A1L55 20 
A1L55 C27 C21 C 0 1 Y N N N N N ? ? ? 4.956  0.686  0.232  C27 A1L55 21 
A1L55 C28 C22 C 0 1 Y N N N N N ? ? ? 5.602  0.069  -0.843 C28 A1L55 22 
A1L55 C29 C23 C 0 1 Y N N N N N ? ? ? 6.916  0.378  -1.122 C29 A1L55 23 
A1L55 C30 C24 C 0 1 Y N N N N N ? ? ? 7.595  1.298  -0.342 C30 A1L55 24 
A1L55 C31 C25 C 0 1 Y N N N N N ? ? ? 6.963  1.913  0.724  C31 A1L55 25 
A1L55 C32 C26 C 0 1 Y N N N N N ? ? ? 5.647  1.618  1.013  C32 A1L55 26 
A1L55 O01 O1  O 0 1 N N N N N N ? ? ? 0.935  -0.319 1.019  O01 A1L55 27 
A1L55 O03 O2  O 0 1 N N N N N N ? ? ? 0.832  -1.761 -0.670 O03 A1L55 28 
A1L55 O09 O3  O 0 1 N N N N N N ? ? ? -2.805 -1.303 -1.133 O09 A1L55 29 
A1L55 O12 O4  O 0 1 N N N N N N ? ? ? -3.208 1.719  -0.351 O12 A1L55 30 
A1L55 O15 O5  O 0 1 N N N N N N ? ? ? -3.342 5.312  0.294  O15 A1L55 31 
A1L55 O16 O6  O 0 1 N N N N N N ? ? ? -2.018 3.139  0.853  O16 A1L55 32 
A1L55 H1  H1  H 0 1 N N N N N N ? ? ? -0.228 0.544  -0.469 H1  A1L55 33 
A1L55 H2  H2  H 0 1 N N N N N N ? ? ? -1.316 1.083  -1.785 H2  A1L55 34 
A1L55 H3  H3  H 0 1 N N N N N N ? ? ? -4.752 -0.084 1.397  H3  A1L55 35 
A1L55 H4  H4  H 0 1 N N N N N N ? ? ? -5.023 0.135  -0.348 H4  A1L55 36 
A1L55 H5  H5  H 0 1 N N N N N N ? ? ? -5.085 -1.495 0.363  H5  A1L55 37 
A1L55 H6  H6  H 0 1 N N N N N N ? ? ? -0.655 -0.359 1.045  H6  A1L55 38 
A1L55 H7  H7  H 0 1 N N N N N N ? ? ? 0.630  -1.680 2.483  H7  A1L55 39 
A1L55 H8  H8  H 0 1 N N N N N N ? ? ? 0.506  -3.725 0.983  H8  A1L55 40 
A1L55 H9  H9  H 0 1 N N N N N N ? ? ? 0.388  -4.105 2.718  H9  A1L55 41 
A1L55 H10 H10 H 0 1 N N N N N N ? ? ? -1.077 -4.095 1.708  H10 A1L55 42 
A1L55 H11 H11 H 0 1 N N N N N N ? ? ? -1.683 -2.937 3.688  H11 A1L55 43 
A1L55 H12 H12 H 0 1 N N N N N N ? ? ? -0.967 -1.358 4.118  H12 A1L55 44 
A1L55 H13 H13 H 0 1 N N N N N N ? ? ? -3.526 -1.621 3.047  H13 A1L55 45 
A1L55 H14 H14 H 0 1 N N N N N N ? ? ? -2.515 -0.158 2.800  H14 A1L55 46 
A1L55 H15 H15 H 0 1 N N N N N N ? ? ? -0.839 -2.979 -0.497 H15 A1L55 47 
A1L55 H16 H16 H 0 1 N N N N N N ? ? ? 0.016  -0.947 -2.993 H16 A1L55 48 
A1L55 H17 H17 H 0 1 N N N N N N ? ? ? -0.826 -2.937 -4.208 H17 A1L55 49 
A1L55 H18 H18 H 0 1 N N N N N N ? ? ? -0.435 -3.339 -2.519 H18 A1L55 50 
A1L55 H19 H19 H 0 1 N N N N N N ? ? ? -2.131 -3.116 -3.011 H19 A1L55 51 
A1L55 H20 H20 H 0 1 N N N N N N ? ? ? -1.815 0.570  -3.573 H20 A1L55 52 
A1L55 H21 H21 H 0 1 N N N N N N ? ? ? -1.727 -0.727 -4.788 H21 A1L55 53 
A1L55 H22 H22 H 0 1 N N N N N N ? ? ? -2.982 -0.773 -3.527 H22 A1L55 54 
A1L55 H23 H23 H 0 1 N N N N N N ? ? ? -1.907 0.893  1.073  H23 A1L55 55 
A1L55 H24 H24 H 0 1 N N N N N N ? ? ? -3.780 4.217  -1.402 H24 A1L55 56 
A1L55 H25 H25 H 0 1 N N N N N N ? ? ? -4.845 3.927  -0.006 H25 A1L55 57 
A1L55 H26 H26 H 0 1 N N N N N N ? ? ? -2.727 -2.629 1.009  H26 A1L55 58 
A1L55 H27 H27 H 0 1 N N N N N N ? ? ? 3.387  -1.020 -1.046 H27 A1L55 59 
A1L55 H28 H28 H 0 1 N N N N N N ? ? ? 3.055  0.843  1.366  H28 A1L55 60 
A1L55 H29 H29 H 0 1 N N N N N N ? ? ? 5.073  -0.649 -1.453 H29 A1L55 61 
A1L55 H30 H30 H 0 1 N N N N N N ? ? ? 7.417  -0.098 -1.952 H30 A1L55 62 
A1L55 H31 H31 H 0 1 N N N N N N ? ? ? 8.625  1.536  -0.566 H31 A1L55 63 
A1L55 H32 H32 H 0 1 N N N N N N ? ? ? 7.499  2.629  1.329  H32 A1L55 64 
A1L55 H33 H33 H 0 1 N N N N N N ? ? ? 5.153  2.102  1.842  H33 A1L55 65 
A1L55 H34 H34 H 0 1 N N N N N N ? ? ? -3.855 6.100  0.066  H34 A1L55 66 
# 
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 
A1L55 O15 C14 SING N N 1  
A1L55 C14 C13 SING N N 2  
A1L55 C13 O16 DOUB N N 3  
A1L55 C13 O12 SING N N 4  
A1L55 O12 C11 SING N N 5  
A1L55 C18 C17 SING N N 6  
A1L55 C24 C19 SING N N 7  
A1L55 C24 C23 SING N N 8  
A1L55 C11 C17 SING N N 9  
A1L55 C11 C10 SING N N 10 
A1L55 C17 C19 SING N N 11 
A1L55 C17 O09 SING N N 12 
A1L55 C19 C20 SING N N 13 
A1L55 C23 C21 SING N N 14 
A1L55 O09 C05 SING N N 15 
A1L55 C10 C05 SING N N 16 
A1L55 C20 C21 SING N N 17 
A1L55 C20 C04 SING N N 18 
A1L55 C05 C04 SING N N 19 
A1L55 C05 C06 SING N N 20 
A1L55 C21 C22 SING N N 21 
A1L55 C08 C06 SING N N 22 
A1L55 C04 O03 SING N N 23 
A1L55 C06 C07 SING N N 24 
A1L55 O03 C02 SING N N 25 
A1L55 C02 O01 DOUB N N 26 
A1L55 C02 C25 SING N N 27 
A1L55 C25 C26 DOUB N E 28 
A1L55 C26 C27 SING N N 29 
A1L55 C28 C27 DOUB Y N 30 
A1L55 C28 C29 SING Y N 31 
A1L55 C27 C32 SING Y N 32 
A1L55 C29 C30 DOUB Y N 33 
A1L55 C32 C31 DOUB Y N 34 
A1L55 C30 C31 SING Y N 35 
A1L55 C10 H1  SING N N 36 
A1L55 C10 H2  SING N N 37 
A1L55 C18 H3  SING N N 38 
A1L55 C18 H4  SING N N 39 
A1L55 C18 H5  SING N N 40 
A1L55 C20 H6  SING N N 41 
A1L55 C21 H7  SING N N 42 
A1L55 C22 H8  SING N N 43 
A1L55 C22 H9  SING N N 44 
A1L55 C22 H10 SING N N 45 
A1L55 C23 H11 SING N N 46 
A1L55 C23 H12 SING N N 47 
A1L55 C24 H13 SING N N 48 
A1L55 C24 H14 SING N N 49 
A1L55 C04 H15 SING N N 50 
A1L55 C06 H16 SING N N 51 
A1L55 C07 H17 SING N N 52 
A1L55 C07 H18 SING N N 53 
A1L55 C07 H19 SING N N 54 
A1L55 C08 H20 SING N N 55 
A1L55 C08 H21 SING N N 56 
A1L55 C08 H22 SING N N 57 
A1L55 C11 H23 SING N N 58 
A1L55 C14 H24 SING N N 59 
A1L55 C14 H25 SING N N 60 
A1L55 C19 H26 SING N N 61 
A1L55 C25 H27 SING N N 62 
A1L55 C26 H28 SING N N 63 
A1L55 C28 H29 SING N N 64 
A1L55 C29 H30 SING N N 65 
A1L55 C30 H31 SING N N 66 
A1L55 C31 H32 SING N N 67 
A1L55 C32 H33 SING N N 68 
A1L55 O15 H34 SING N N 69 
# 
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 
A1L55 InChI            InChI                1.06  "InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1" 
A1L55 InChIKey         InChI                1.06  GACOFEKSDCOVMV-RRYXBOBMSA-N                                                                                                                                                                                             
A1L55 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]2OC(=O)\C=C\c4ccccc4"                                                                                                                           
A1L55 SMILES           CACTVS               3.385 "CC(C)[C]12C[CH](OC(=O)CO)[C](C)(O1)[CH]3CC[CH](C)[CH]3[CH]2OC(=O)C=Cc4ccccc4"                                                                                                                                          
A1L55 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/c4ccccc4"                                                                                                                            
A1L55 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC2C1C(C3(CC(C2(O3)C)OC(=O)CO)C(C)C)OC(=O)C=Cc4ccccc4"                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L55 
_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        "[(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-1,5-dimethyl-10-(2-oxidanylethanoyloxy)-8-propan-2-yl-11-oxatricyclo[6.2.1.0^{2,6}]undecan-7-yl] (~{E})-3-phenylprop-2-enoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L55 "Create component"   2024-11-20 PDBJ 
A1L55 "Modify coordinates" 2025-06-27 RCSB 
A1L55 "Initial release"    2025-07-02 RCSB 
# 
