data_A1H5E
# 
_chem_comp.id                                    A1H5E 
_chem_comp.name                                  "[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H28 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-27 
_chem_comp.pdbx_modified_date                    2024-04-12 
_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                        356.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5E 
_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        8S5B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H5E C4  C1  C 0 1 N N N N N N -16.375 15.064 -31.193 5.459  -0.208 0.290  C4  A1H5E 1  
A1H5E C5  C2  C 0 1 N N N N N N -16.065 13.733 -30.511 4.213  -0.906 -0.257 C5  A1H5E 2  
A1H5E C6  C3  C 0 1 N N N N N N -16.118 13.756 -28.985 3.014  -0.583 0.635  C6  A1H5E 3  
A1H5E C7  C4  C 0 1 N N N N N N -17.308 14.473 -28.427 1.767  -1.281 0.088  C7  A1H5E 4  
A1H5E C8  C5  C 0 1 N N N N N N -17.403 14.413 -26.905 0.568  -0.958 0.981  C8  A1H5E 5  
A1H5E C10 C6  C 0 1 N N S N N N -18.928 13.345 -23.869 -2.458 0.353  -0.287 C10 A1H5E 6  
A1H5E C13 C7  C 0 1 N N S N N N -19.615 11.251 -24.985 -3.217 -1.986 -0.711 C13 A1H5E 7  
A1H5E C2  C8  C 0 1 N N N N N N -16.289 15.385 -33.745 7.905  0.167  -0.056 C2  A1H5E 8  
A1H5E C9  C9  C 0 1 N N S N N N -17.473 12.405 -25.577 -1.779 -1.372 1.235  C9  A1H5E 9  
A1H5E C11 C10 C 0 1 N N N N N N -18.805 14.179 -22.594 -2.858 1.829  -0.346 C11 A1H5E 10 
A1H5E C12 C11 C 0 1 N N S N N N -19.556 11.979 -23.644 -3.601 -0.508 -0.830 C12 A1H5E 11 
A1H5E O2  O1  O 0 1 N N N N N N -17.587 13.151 -24.355 -2.189 -0.014 1.068  O2  A1H5E 12 
A1H5E C14 C12 C 0 1 N N R N N N -18.185 11.049 -25.504 -2.895 -2.303 0.753  C14 A1H5E 13 
A1H5E C1  C13 C 0 1 N N N N N N -15.426 15.762 -34.936 9.105  -0.156 -0.948 C1  A1H5E 14 
A1H5E C3  C14 C 0 1 N N N N N N -15.539 15.335 -32.437 6.659  -0.531 -0.603 C3  A1H5E 15 
A1H5E O1  O2  O 0 1 N N N N N N -18.047 13.169 -26.613 -0.596 -1.610 0.470  O1  A1H5E 16 
A1H5E S1  S1  S 0 1 N N N N N N -18.658 15.915 -22.830 -1.452 2.858  0.158  S1  A1H5E 17 
A1H5E O3  O3  O 0 1 N N N N N N -19.759 16.374 -23.554 -1.175 2.681  1.541  O3  A1H5E 18 
A1H5E O4  O4  O 0 1 N N N N N N -17.363 16.206 -23.297 -0.414 2.793  -0.811 O4  A1H5E 19 
A1H5E O5  O5  O 0 1 N N N N N N -18.809 16.383 -21.293 -1.970 4.285  0.058  O5  A1H5E 20 
A1H5E O6  O6  O 0 1 N N N N N N -20.859 12.113 -23.126 -3.833 -0.184 -2.202 O6  A1H5E 21 
A1H5E O7  O7  O 0 1 N N N N N N -20.368 10.051 -24.801 -4.307 -2.800 -1.148 O7  A1H5E 22 
A1H5E O8  O8  O 0 1 N N N N N N -18.151 10.409 -26.792 -2.466 -3.661 0.864  O8  A1H5E 23 
A1H5E H8  H1  H 0 1 N N N N N N -16.192 15.873 -30.471 5.296  0.870  0.302  H8  A1H5E 24 
A1H5E H9  H2  H 0 1 N N N N N N -17.436 15.065 -31.483 5.656  -0.557 1.303  H9  A1H5E 25 
A1H5E H10 H3  H 0 1 N N N N N N -16.795 12.991 -30.866 4.016  -0.557 -1.271 H10 A1H5E 26 
A1H5E H11 H4  H 0 1 N N N N N N -15.053 13.424 -30.812 4.377  -1.984 -0.270 H11 A1H5E 27 
A1H5E H12 H5  H 0 1 N N N N N N -16.140 12.717 -28.624 3.210  -0.932 1.649  H12 A1H5E 28 
A1H5E H13 H6  H 0 1 N N N N N N -15.210 14.254 -28.615 2.850  0.495  0.648  H13 A1H5E 29 
A1H5E H14 H7  H 0 1 N N N N N N -17.251 15.529 -28.730 1.571  -0.932 -0.926 H14 A1H5E 30 
A1H5E H15 H8  H 0 1 N N N N N N -18.216 14.019 -28.850 1.931  -2.359 0.075  H15 A1H5E 31 
A1H5E H16 H9  H 0 1 N N N N N N -16.399 14.442 -26.455 0.764  -1.307 1.994  H16 A1H5E 32 
A1H5E H17 H10 H 0 1 N N N N N N -18.000 15.254 -26.523 0.404  0.120  0.993  H17 A1H5E 33 
A1H5E H19 H11 H 0 1 N N N N N N -19.525 13.901 -24.607 -1.564 0.194  -0.890 H19 A1H5E 34 
A1H5E H25 H12 H 0 1 N N N N N N -20.142 11.901 -25.699 -2.341 -2.188 -1.329 H25 A1H5E 35 
A1H5E H4  H13 H 0 1 N N N N N N -17.096 16.127 -33.653 8.102  -0.182 0.958  H4  A1H5E 36 
A1H5E H5  H14 H 0 1 N N N N N N -16.724 14.392 -33.933 7.742  1.245  -0.043 H5  A1H5E 37 
A1H5E H18 H15 H 0 1 N N N N N N -16.410 12.222 -25.795 -1.576 -1.564 2.288  H18 A1H5E 38 
A1H5E H20 H16 H 0 1 N N N N N N -19.701 13.996 -21.982 -3.149 2.085  -1.365 H20 A1H5E 39 
A1H5E H21 H17 H 0 1 N N N N N N -17.913 13.835 -22.050 -3.697 2.005  0.327  H21 A1H5E 40 
A1H5E H23 H18 H 0 1 N N N N N N -18.923 11.403 -22.953 -4.506 -0.319 -0.253 H23 A1H5E 41 
A1H5E H27 H19 H 0 1 N N N N N N -17.647 10.423 -24.777 -3.786 -2.151 1.362  H27 A1H5E 42 
A1H5E H2  H20 H 0 1 N N N N N N -16.043 15.776 -35.847 8.908  0.193  -1.962 H2  A1H5E 43 
A1H5E H3  H21 H 0 1 N N N N N N -14.991 16.759 -34.772 9.993  0.342  -0.558 H3  A1H5E 44 
A1H5E H1  H22 H 0 1 N N N N N N -14.619 15.024 -35.052 9.269  -1.234 -0.961 H1  A1H5E 45 
A1H5E H6  H23 H 0 1 N N N N N N -14.783 14.539 -32.514 6.823  -1.609 -0.615 H6  A1H5E 46 
A1H5E H7  H24 H 0 1 N N N N N N -15.038 16.305 -32.300 6.462  -0.182 -1.617 H7  A1H5E 47 
A1H5E H24 H25 H 0 1 N N N N N N -21.237 11.252 -22.991 -4.546 -0.693 -2.612 H24 A1H5E 48 
A1H5E H26 H26 H 0 1 N N N N N N -20.419 9.579  -25.624 -4.135 -3.750 -1.093 H26 A1H5E 49 
A1H5E H28 H27 H 0 1 N N N N N N -17.249 10.306 -27.071 -2.245 -3.931 1.766  H28 A1H5E 50 
A1H5E H22 H28 H 0 1 N N N N N N -19.615 16.876 -21.189 -1.319 4.958  0.300  H22 A1H5E 51 
# 
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 
A1H5E C1  C2  SING N N 1  
A1H5E C2  C3  SING N N 2  
A1H5E C3  C4  SING N N 3  
A1H5E C4  C5  SING N N 4  
A1H5E C5  C6  SING N N 5  
A1H5E C6  C7  SING N N 6  
A1H5E C7  C8  SING N N 7  
A1H5E C8  O1  SING N N 8  
A1H5E O1  C9  SING N N 9  
A1H5E C9  O2  SING N N 10 
A1H5E O2  C10 SING N N 11 
A1H5E C10 C11 SING N N 12 
A1H5E C11 S1  SING N N 13 
A1H5E S1  O3  DOUB N N 14 
A1H5E S1  O4  DOUB N N 15 
A1H5E S1  O5  SING N N 16 
A1H5E C10 C12 SING N N 17 
A1H5E C12 O6  SING N N 18 
A1H5E C12 C13 SING N N 19 
A1H5E C13 O7  SING N N 20 
A1H5E C13 C14 SING N N 21 
A1H5E C14 O8  SING N N 22 
A1H5E C9  C14 SING N N 23 
A1H5E C4  H8  SING N N 24 
A1H5E C4  H9  SING N N 25 
A1H5E C5  H10 SING N N 26 
A1H5E C5  H11 SING N N 27 
A1H5E C6  H12 SING N N 28 
A1H5E C6  H13 SING N N 29 
A1H5E C7  H14 SING N N 30 
A1H5E C7  H15 SING N N 31 
A1H5E C8  H16 SING N N 32 
A1H5E C8  H17 SING N N 33 
A1H5E C10 H19 SING N N 34 
A1H5E C13 H25 SING N N 35 
A1H5E C2  H4  SING N N 36 
A1H5E C2  H5  SING N N 37 
A1H5E C9  H18 SING N N 38 
A1H5E C11 H20 SING N N 39 
A1H5E C11 H21 SING N N 40 
A1H5E C12 H23 SING N N 41 
A1H5E C14 H27 SING N N 42 
A1H5E C1  H2  SING N N 43 
A1H5E C1  H3  SING N N 44 
A1H5E C1  H1  SING N N 45 
A1H5E C3  H6  SING N N 46 
A1H5E C3  H7  SING N N 47 
A1H5E O6  H24 SING N N 48 
A1H5E O7  H26 SING N N 49 
A1H5E O8  H28 SING N N 50 
A1H5E O5  H22 SING N N 51 
# 
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 
A1H5E InChI            InChI                1.06  "InChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1" 
A1H5E InChIKey         InChI                1.06  MGTVINCFAITWEK-RGDJUOJXSA-N                                                                                                                    
A1H5E SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O"                                                                                 
A1H5E SMILES           CACTVS               3.385 "CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O"                                                                                       
A1H5E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O"                                                                               
A1H5E SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCOC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H5E 
_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        "[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H5E "Create component" 2024-02-27 PDBE 
A1H5E "Initial release"  2024-04-17 RCSB 
# 
