data_A1EGH
# 
_chem_comp.id                                    A1EGH 
_chem_comp.name                                  "[(3S,5S,7S,9R,11S,13S)-1,3,7,9,11,13,15-heptakis(oxidanyl)pentadecan-5-yl] ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H34 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-29 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        382.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGH 
_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        9KR2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EGH C4  C1  C 0 1 N N S N N N 75.612 39.340 26.427 -4.068  0.147  0.092  C4  A1EGH 1  
A1EGH C5  C2  C 0 1 N N N N N N 75.703 37.894 25.938 -2.846  0.863  -0.487 C5  A1EGH 2  
A1EGH C6  C3  C 0 1 N N R N N N 74.388 37.456 25.314 -1.572  0.150  -0.027 C6  A1EGH 3  
A1EGH C7  C4  C 0 1 N N N N N N 74.541 36.052 24.716 -0.349  0.936  -0.502 C7  A1EGH 4  
A1EGH C8  C5  C 0 1 N N S N N N 73.217 35.624 24.077 0.920   0.295  0.063  C8  A1EGH 5  
A1EGH C10 C6  C 0 1 N N S N N N 72.027 33.836 22.763 3.416   0.284  -0.045 C10 A1EGH 6  
A1EGH C13 C7  C 0 1 N N N N N N 72.826 30.168 22.253 7.129   1.262  -0.311 C13 A1EGH 7  
A1EGH C15 C8  C 0 1 N N N N N N 70.127 34.649 21.570 2.874   -2.032 0.113  C15 A1EGH 8  
A1EGH C17 C9  C 0 1 N N N N N N 78.482 42.706 28.820 -9.024  -0.324 -0.264 C17 A1EGH 9  
A1EGH C1  C10 C 0 1 N N N N N N 78.342 41.297 28.268 -7.824  0.546  -0.646 C1  A1EGH 10 
A1EGH C11 C11 C 0 1 N N N N N N 72.205 32.510 22.019 4.647   1.062  -0.515 C11 A1EGH 11 
A1EGH C12 C12 C 0 1 N N S N N N 72.607 31.450 23.024 5.909   0.413  0.055  C12 A1EGH 12 
A1EGH C14 C13 C 0 1 N N N N N N 71.527 29.822 21.534 8.374   0.682  0.363  C14 A1EGH 13 
A1EGH C16 C14 C 0 1 N N N N N N 69.486 35.824 20.820 2.867   -3.446 -0.406 C16 A1EGH 14 
A1EGH C2  C15 C 0 1 N N S N N N 76.998 41.128 27.585 -6.560  -0.012 0.013  C2  A1EGH 15 
A1EGH C3  C16 C 0 1 N N N N N N 76.942 39.683 27.090 -5.343  0.781  -0.468 C3  A1EGH 16 
A1EGH C9  C17 C 0 1 N N N N N N 73.370 34.257 23.398 2.149   1.003  -0.511 C9  A1EGH 17 
A1EGH O1  O1  O 0 1 N N N N N N 71.423 34.884 21.969 3.447   -1.055 -0.607 O1  A1EGH 18 
A1EGH O2  O2  O 0 1 N N N N N N 72.200 35.549 25.084 0.922   0.416  1.487  O2  A1EGH 19 
A1EGH O3  O3  O 0 1 N N N N N N 74.025 38.392 24.308 -1.537  -1.167 -0.580 O3  A1EGH 20 
A1EGH O4  O4  O 0 1 N N N N N N 74.537 39.485 27.352 -4.061  0.269  1.516  O4  A1EGH 21 
A1EGH O5  O5  O 0 1 N N N N N N 75.954 41.403 28.509 -6.673  0.102  1.433  O5  A1EGH 22 
A1EGH O6  O6  O 0 1 N N N N N N 71.506 31.263 23.912 6.060   -0.898 -0.493 O6  A1EGH 23 
A1EGH O7  O7  O 0 1 N N N N N N 69.475 33.618 21.785 2.362   -1.776 1.178  O7  A1EGH 24 
A1EGH O8  O8  O 0 1 N N N N N N 71.747 28.624 20.794 9.513   1.475  0.021  O8  A1EGH 25 
A1EGH O9  O9  O 0 1 N N N N N N 79.758 42.793 29.471 -10.204 0.197  -0.878 O9  A1EGH 26 
A1EGH H1  H1  H 0 1 N N N N N N 75.463 40.001 25.560 -4.036  -0.907 -0.183 H1  A1EGH 27 
A1EGH H2  H2  H 0 1 N N N N N N 75.935 37.238 26.790 -2.898  0.847  -1.576 H2  A1EGH 28 
A1EGH H3  H3  H 0 1 N N N N N N 76.503 37.816 25.187 -2.831  1.895  -0.139 H3  A1EGH 29 
A1EGH H4  H4  H 0 1 N N N N N N 73.617 37.423 26.098 -1.564  0.088  1.061  H4  A1EGH 30 
A1EGH H5  H5  H 0 1 N N N N N N 74.811 35.342 25.511 -0.309  0.923  -1.591 H5  A1EGH 31 
A1EGH H6  H6  H 0 1 N N N N N N 75.331 36.063 23.951 -0.421  1.967  -0.154 H6  A1EGH 32 
A1EGH H7  H7  H 0 1 N N N N N N 72.938 36.366 23.315 0.947   -0.760 -0.212 H7  A1EGH 33 
A1EGH H8  H8  H 0 1 N N N N N N 71.345 33.629 23.601 3.420   0.221  1.043  H8  A1EGH 34 
A1EGH H9  H9  H 0 1 N N N N N N 73.096 29.357 22.946 7.265   1.256  -1.393 H9  A1EGH 35 
A1EGH H10 H10 H 0 1 N N N N N N 73.633 30.307 21.519 6.974   2.286  0.030  H10 A1EGH 36 
A1EGH H11 H11 H 0 1 N N N N N N 78.429 43.437 28.000 -8.856  -1.345 -0.606 H11 A1EGH 37 
A1EGH H12 H12 H 0 1 N N N N N N 77.678 42.907 29.543 -9.146  -0.319 0.819  H12 A1EGH 38 
A1EGH H13 H13 H 0 1 N N N N N N 78.422 40.575 29.094 -7.702  0.541  -1.729 H13 A1EGH 39 
A1EGH H14 H14 H 0 1 N N N N N N 79.145 41.112 27.539 -7.992  1.567  -0.303 H14 A1EGH 40 
A1EGH H15 H15 H 0 1 N N N N N N 71.259 32.225 21.536 4.691   1.049  -1.604 H15 A1EGH 41 
A1EGH H16 H16 H 0 1 N N N N N N 72.990 32.615 21.255 4.579   2.093  -0.167 H16 A1EGH 42 
A1EGH H17 H17 H 0 1 N N N N N N 73.523 31.746 23.557 5.826   0.346  1.139  H17 A1EGH 43 
A1EGH H18 H18 H 0 1 N N N N N N 71.248 30.638 20.851 8.238   0.688  1.444  H18 A1EGH 44 
A1EGH H19 H19 H 0 1 N N N N N N 70.723 29.667 22.268 8.529   -0.341 0.021  H19 A1EGH 45 
A1EGH H20 H20 H 0 1 N N N N N N 68.450 35.568 20.554 1.970   -3.610 -1.004 H20 A1EGH 46 
A1EGH H21 H21 H 0 1 N N N N N N 69.490 36.716 21.464 3.750   -3.611 -1.024 H21 A1EGH 47 
A1EGH H22 H22 H 0 1 N N N N N N 70.059 36.031 19.904 2.876   -4.141 0.433  H22 A1EGH 48 
A1EGH H23 H23 H 0 1 N N N N N N 76.941 41.807 26.722 -6.441  -1.060 -0.259 H23 A1EGH 49 
A1EGH H24 H24 H 0 1 N N N N N N 77.091 39.011 27.948 -5.420  1.811  -0.119 H24 A1EGH 50 
A1EGH H25 H25 H 0 1 N N N N N N 77.750 39.530 26.359 -5.308  0.768  -1.557 H25 A1EGH 51 
A1EGH H26 H26 H 0 1 N N N N N N 73.671 33.509 24.146 2.102   0.988  -1.600 H26 A1EGH 52 
A1EGH H27 H27 H 0 1 N N N N N N 74.140 34.322 22.615 2.169   2.036  -0.163 H27 A1EGH 53 
A1EGH H28 H28 H 0 1 N N N N N N 72.106 36.396 25.504 0.899   1.329  1.804  H28 A1EGH 54 
A1EGH H29 H29 H 0 1 N N N N N N 73.935 39.255 24.695 -1.542  -1.188 -1.547 H29 A1EGH 55 
A1EGH H30 H30 H 0 1 N N N N N N 74.492 40.387 27.647 -4.088  1.182  1.833  H30 A1EGH 56 
A1EGH H31 H31 H 0 1 N N N N N N 76.016 42.306 28.797 -6.782  1.010  1.747  H31 A1EGH 57 
A1EGH H32 H32 H 0 1 N N N N N N 71.728 30.602 24.557 6.141   -0.914 -1.457 H32 A1EGH 58 
A1EGH H33 H33 H 0 1 N N N N N N 70.951 28.384 20.334 10.340  1.165  0.414  H33 A1EGH 59 
A1EGH H34 H34 H 0 1 N N N N N N 79.873 43.666 29.827 -11.006 -0.306 -0.679 H34 A1EGH 60 
# 
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 
A1EGH O8  C14 SING N N 1  
A1EGH C16 C15 SING N N 2  
A1EGH C14 C13 SING N N 3  
A1EGH C15 O7  DOUB N N 4  
A1EGH C15 O1  SING N N 5  
A1EGH O1  C10 SING N N 6  
A1EGH C11 C10 SING N N 7  
A1EGH C11 C12 SING N N 8  
A1EGH C13 C12 SING N N 9  
A1EGH C10 C9  SING N N 10 
A1EGH C12 O6  SING N N 11 
A1EGH C9  C8  SING N N 12 
A1EGH C8  C7  SING N N 13 
A1EGH C8  O2  SING N N 14 
A1EGH O3  C6  SING N N 15 
A1EGH C7  C6  SING N N 16 
A1EGH C6  C5  SING N N 17 
A1EGH C5  C4  SING N N 18 
A1EGH C4  C3  SING N N 19 
A1EGH C4  O4  SING N N 20 
A1EGH C3  C2  SING N N 21 
A1EGH C2  C1  SING N N 22 
A1EGH C2  O5  SING N N 23 
A1EGH C1  C17 SING N N 24 
A1EGH C17 O9  SING N N 25 
A1EGH C4  H1  SING N N 26 
A1EGH C5  H2  SING N N 27 
A1EGH C5  H3  SING N N 28 
A1EGH C6  H4  SING N N 29 
A1EGH C7  H5  SING N N 30 
A1EGH C7  H6  SING N N 31 
A1EGH C8  H7  SING N N 32 
A1EGH C10 H8  SING N N 33 
A1EGH C13 H9  SING N N 34 
A1EGH C13 H10 SING N N 35 
A1EGH C17 H11 SING N N 36 
A1EGH C17 H12 SING N N 37 
A1EGH C1  H13 SING N N 38 
A1EGH C1  H14 SING N N 39 
A1EGH C11 H15 SING N N 40 
A1EGH C11 H16 SING N N 41 
A1EGH C12 H17 SING N N 42 
A1EGH C14 H18 SING N N 43 
A1EGH C14 H19 SING N N 44 
A1EGH C16 H20 SING N N 45 
A1EGH C16 H21 SING N N 46 
A1EGH C16 H22 SING N N 47 
A1EGH C2  H23 SING N N 48 
A1EGH C3  H24 SING N N 49 
A1EGH C3  H25 SING N N 50 
A1EGH C9  H26 SING N N 51 
A1EGH C9  H27 SING N N 52 
A1EGH O2  H28 SING N N 53 
A1EGH O3  H29 SING N N 54 
A1EGH O4  H30 SING N N 55 
A1EGH O5  H31 SING N N 56 
A1EGH O6  H32 SING N N 57 
A1EGH O8  H33 SING N N 58 
A1EGH O9  H34 SING N N 59 
# 
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 
A1EGH InChI            InChI                1.06  "InChI=1S/C17H34O9/c1-11(20)26-17(9-13(22)3-5-19)10-16(25)8-15(24)7-14(23)6-12(21)2-4-18/h12-19,21-25H,2-10H2,1H3/t12-,13-,14-,15+,16-,17-/m0/s1" 
A1EGH InChIKey         InChI                1.06  QTUYODIOALURPJ-LTAJLKHCSA-N                                                                                                                       
A1EGH SMILES_CANONICAL CACTVS               3.385 "CC(=O)O[C@@H](C[C@@H](O)CCO)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)CCO"                                                                          
A1EGH SMILES           CACTVS               3.385 "CC(=O)O[CH](C[CH](O)CCO)C[CH](O)C[CH](O)C[CH](O)C[CH](O)CCO"                                                                                     
A1EGH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)O[C@@H](C[C@H](CCO)O)C[C@H](C[C@@H](C[C@H](C[C@H](CCO)O)O)O)O"                                                                             
A1EGH SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)OC(CC(CCO)O)CC(CC(CC(CC(CCO)O)O)O)O"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EGH 
_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        "[(3~{S},5~{S},7~{S},9~{R},11~{S},13~{S})-1,3,7,9,11,13,15-heptakis(oxidanyl)pentadecan-5-yl] ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EGH "Create component" 2024-11-29 PDBC 
A1EGH "Initial release"  2025-10-08 RCSB 
# 
