data_A1AU2
# 
_chem_comp.id                                    A1AU2 
_chem_comp.name                                  "(4aR,5S,6S,8R,8aS)-6-(hydroxymethyl)-8-methoxy-2,2-dimethylhexahydro-2H-pyrano[3,4-d][1,3]dioxin-5-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H20 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-12 
_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                        248.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AU2 
_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        9C6Z 
_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 
A1AU2 C2  C1  C 0 1 N N R N N N 38.144 0.196  -15.507 -0.547 0.335  -0.083 C2  A1AU2 1  
A1AU2 O2  O1  O 0 1 N N N N N N 37.101 0.172  -14.508 -1.793 0.892  0.330  O2  A1AU2 2  
A1AU2 C4  C2  C 0 1 N N R N N N 39.022 -1.024 -17.559 0.966  -1.622 0.167  C4  A1AU2 3  
A1AU2 O4  O2  O 0 1 N N N N N N 38.751 0.043  -18.476 0.912  -1.858 -1.241 O4  A1AU2 4  
A1AU2 C5  C3  C 0 1 N N R N N N 40.436 -1.010 -17.009 2.100  -0.639 0.482  C5  A1AU2 5  
A1AU2 C6  C4  C 0 1 N N N N N N 41.444 -0.559 -18.023 3.421  -1.202 -0.047 C6  A1AU2 6  
A1AU2 C11 C5  C 0 1 N N N N N N 40.267 2.596  -14.839 1.472  3.466  -0.069 C11 A1AU2 7  
A1AU2 O1  O3  O 0 1 N N N N N N 39.963 1.431  -14.031 0.476  2.499  -0.409 O1  A1AU2 8  
A1AU2 C1  C6  C 0 1 N N R N N N 39.579 0.205  -14.835 0.622  1.251  0.272  C1  A1AU2 9  
A1AU2 O5  O4  O 0 1 N N N N N N 40.631 -0.083 -15.854 1.841  0.621  -0.137 O5  A1AU2 10 
A1AU2 C8  C7  C 0 1 N N N N N N 35.673 0.089  -14.968 -2.910 0.046  0.031  C8  A1AU2 11 
A1AU2 C10 C8  C 0 1 N N N N N N 34.774 -0.152 -13.731 -4.193 0.698  0.549  C10 A1AU2 12 
A1AU2 C9  C9  C 0 1 N N N N N N 35.217 1.354  -15.768 -3.013 -0.141 -1.484 C9  A1AU2 13 
A1AU2 O7  O5  O 0 1 N N N N N N 35.496 -1.079 -15.792 -2.743 -1.229 0.652  O7  A1AU2 14 
A1AU2 C7  C10 C 0 1 N N N N N N 36.607 -1.485 -16.711 -1.536 -1.913 0.290  C7  A1AU2 15 
A1AU2 C3  C11 C 0 1 N N S N N N 38.060 -1.091 -16.333 -0.353 -1.008 0.636  C3  A1AU2 16 
A1AU2 O6  O6  O 0 1 N N N N N N 42.651 -0.618 -17.266 4.495  -0.345 0.346  O6  A1AU2 17 
A1AU2 H2  H1  H 0 1 N N N N N N 38.046 1.072  -16.165 -0.562 0.170  -1.161 H2  A1AU2 18 
A1AU2 H41 H2  H 0 1 N N N N N N 38.900 -1.974 -18.101 1.141  -2.563 0.690  H41 A1AU2 19 
A1AU2 H42 H3  H 0 1 N N N N N N 39.377 0.014  -19.190 1.724  -2.234 -1.608 H42 A1AU2 20 
A1AU2 H5  H4  H 0 1 N N N N N N 40.693 -2.030 -16.689 2.173  -0.504 1.561  H5  A1AU2 21 
A1AU2 H61 H5  H 0 1 N N N N N N 41.477 -1.239 -18.887 3.582  -2.199 0.364  H61 A1AU2 22 
A1AU2 H62 H6  H 0 1 N N N N N N 41.236 0.464  -18.369 3.382  -1.260 -1.135 H62 A1AU2 23 
A1AU2 H94 H7  H 0 1 N N N N N N 40.535 3.438  -14.183 2.458  3.076  -0.320 H94 A1AU2 24 
A1AU2 H11 H8  H 0 1 N N N N N N 41.111 2.369  -15.507 1.291  4.385  -0.627 H11 A1AU2 25 
A1AU2 H95 H9  H 0 1 N N N N N N 39.386 2.865  -15.440 1.426  3.675  1.000  H95 A1AU2 26 
A1AU2 H1  H10 H 0 1 N N N N N N 39.582 -0.641 -14.132 0.639  1.422  1.348  H1  A1AU2 27 
A1AU2 H74 H11 H 0 1 N N N N N N 33.723 -0.216 -14.048 -4.330 1.665  0.066  H74 A1AU2 28 
A1AU2 H10 H12 H 0 1 N N N N N N 35.067 -1.093 -13.242 -5.044 0.056  0.323  H10 A1AU2 29 
A1AU2 H73 H13 H 0 1 N N N N N N 34.893 0.681  -13.023 -4.120 0.837  1.628  H73 A1AU2 30 
A1AU2 H93 H14 H 0 1 N N N N N N 34.168 1.235  -16.077 -2.097 -0.601 -1.856 H93 A1AU2 31 
A1AU2 H92 H15 H 0 1 N N N N N N 35.313 2.245  -15.130 -3.862 -0.785 -1.714 H92 A1AU2 32 
A1AU2 H91 H16 H 0 1 N N N N N N 35.850 1.472  -16.660 -3.152 0.828  -1.962 H91 A1AU2 33 
A1AU2 H72 H17 H 0 1 N N N N N N 36.578 -2.582 -16.791 -1.461 -2.846 0.848  H72 A1AU2 34 
A1AU2 H71 H18 H 0 1 N N N N N N 36.395 -1.040 -17.694 -1.539 -2.123 -0.779 H71 A1AU2 35 
A1AU2 H3  H19 H 0 1 N N N N N N 38.440 -1.899 -15.690 -0.321 -0.844 1.713  H3  A1AU2 36 
A1AU2 H63 H20 H 0 1 N N N N N N 43.381 -0.349 -17.811 5.365  -0.641 0.045  H63 A1AU2 37 
# 
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 
A1AU2 O1  C11 SING N N 1  
A1AU2 C1  O1  SING N N 2  
A1AU2 C1  O5  SING N N 3  
A1AU2 C1  C2  SING N N 4  
A1AU2 C5  O5  SING N N 5  
A1AU2 C2  O2  SING N N 6  
A1AU2 C2  C3  SING N N 7  
A1AU2 C8  O2  SING N N 8  
A1AU2 C8  C10 SING N N 9  
A1AU2 C8  C9  SING N N 10 
A1AU2 C8  O7  SING N N 11 
A1AU2 C7  O7  SING N N 12 
A1AU2 C3  C7  SING N N 13 
A1AU2 C3  C4  SING N N 14 
A1AU2 C4  O4  SING N N 15 
A1AU2 C4  C5  SING N N 16 
A1AU2 C5  C6  SING N N 17 
A1AU2 C6  O6  SING N N 18 
A1AU2 C2  H2  SING N N 19 
A1AU2 C4  H41 SING N N 20 
A1AU2 O4  H42 SING N N 21 
A1AU2 C5  H5  SING N N 22 
A1AU2 C6  H61 SING N N 23 
A1AU2 C6  H62 SING N N 24 
A1AU2 C11 H94 SING N N 25 
A1AU2 C11 H11 SING N N 26 
A1AU2 C11 H95 SING N N 27 
A1AU2 C1  H1  SING N N 28 
A1AU2 C10 H74 SING N N 29 
A1AU2 C10 H10 SING N N 30 
A1AU2 C10 H73 SING N N 31 
A1AU2 C9  H93 SING N N 32 
A1AU2 C9  H92 SING N N 33 
A1AU2 C9  H91 SING N N 34 
A1AU2 C7  H72 SING N N 35 
A1AU2 C7  H71 SING N N 36 
A1AU2 C3  H3  SING N N 37 
A1AU2 O6  H63 SING N N 38 
# 
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 
A1AU2 SMILES           ACDLabs              12.01 "OC1C(OC(OC)C2OC(C)(C)OCC21)CO"                                                                                     
A1AU2 InChI            InChI                1.06  "InChI=1S/C11H20O6/c1-11(2)15-5-6-8(13)7(4-12)16-10(14-3)9(6)17-11/h6-10,12-13H,4-5H2,1-3H3/t6-,7+,8+,9+,10+/m0/s1" 
A1AU2 InChIKey         InChI                1.06  MBUPHAFKMSRPTD-VAPHQMJDSA-N                                                                                         
A1AU2 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]2COC(C)(C)O[C@@H]12"                                                              
A1AU2 SMILES           CACTVS               3.385 "CO[CH]1O[CH](CO)[CH](O)[CH]2COC(C)(C)O[CH]12"                                                                      
A1AU2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(OC[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O1)OC)CO)O)C"                                                                
A1AU2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(OCC2C(C(OC(C2O1)OC)CO)O)C"                                                                                     
# 
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 
A1AU2 "SYSTEMATIC NAME" ACDLabs              12.01 "(4aR,5S,6S,8R,8aS)-6-(hydroxymethyl)-8-methoxy-2,2-dimethylhexahydro-2H-pyrano[3,4-d][1,3]dioxin-5-ol"                                       
A1AU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{a}~{S},5~{R},6~{R},8~{R},8~{a}~{R})-6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4,4~{a},5,6,8,8~{a}-hexahydropyrano[3,4-d][1,3]dioxin-5-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AU2 "Create component" 2024-06-12 RCSB 
A1AU2 "Initial release"  2025-10-08 RCSB 
# 
