data_A1I9U
# 
_chem_comp.id                                    A1I9U 
_chem_comp.name                                  "(2~{S},4~{a}~{S},6~{R},7~{S},8~{R},8~{a}~{R})-2-methyl-6,7,8-tris(oxidanyl)-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid" 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C9 H14 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-03 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        250.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I9U 
_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        9QRM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I9U C4  C1  C 0 1 N N S N N N 24.558 -22.632 78.334 -0.559 -1.043 0.317  C4  A1I9U 1  
A1I9U C5  C2  C 0 1 N N R N N N 24.686 -21.728 77.118 -0.292 0.169  -0.585 C5  A1I9U 2  
A1I9U C6  C3  C 0 1 N N R N N N 23.906 -20.441 77.294 -1.464 1.142  -0.456 C6  A1I9U 3  
A1I9U C7  C4  C 0 1 N N S N N N 22.583 -20.773 77.976 -2.750 0.407  -0.854 C7  A1I9U 4  
A1I9U C8  C5  C 0 1 N N R N N N 22.252 -22.263 77.812 -2.918 -0.843 0.011  C8  A1I9U 5  
A1I9U C1  C6  C 0 1 N N N N N N 26.601 -22.777 74.868 2.263  -0.539 -1.706 C1  A1I9U 6  
A1I9U C2  C7  C 0 1 N N S N N N 26.689 -22.730 76.364 2.054  -0.108 -0.253 C2  A1I9U 7  
A1I9U O1  O1  O 0 1 N N N N N N 26.041 -23.903 76.872 1.822  -1.262 0.553  O1  A1I9U 8  
A1I9U C3  C8  C 0 1 N N N N N N 25.514 -23.798 78.205 0.636  -1.992 0.215  C3  A1I9U 9  
A1I9U O2  O2  O 0 1 N N N N N N 26.083 -21.533 76.860 0.932  0.779  -0.177 O2  A1I9U 10 
A1I9U O3  O3  O 0 1 N N N N N N 23.215 -23.124 78.422 -1.762 -1.679 -0.107 O3  A1I9U 11 
A1I9U O4  O4  O 0 1 N N N N N N 21.004 -22.554 78.336 -3.086 -0.456 1.377  O4  A1I9U 12 
A1I9U O5  O5  O 0 1 N N N N N N 22.598 -20.364 79.345 -3.871 1.273  -0.660 O5  A1I9U 13 
A1I9U O6  O6  O 0 1 N N N N N N 24.661 -19.496 78.053 -1.567 1.593  0.896  O6  A1I9U 14 
A1I9U C9  C9  C 0 1 N N N N N N 28.160 -22.655 76.769 3.288  0.603  0.240  C9  A1I9U 15 
A1I9U O7  O7  O 0 1 N N N N N N 28.967 -22.019 76.045 3.199  1.715  0.705  O7  A1I9U 16 
A1I9U O8  O8  O 0 1 N N N N N N 28.548 -23.205 77.830 4.485  0.001  0.162  O8  A1I9U 17 
A1I9U H1  H1  H 0 1 N N N N N N 24.812 -22.057 79.236 -0.669 -0.709 1.349  H1  A1I9U 18 
A1I9U H2  H2  H 0 1 N N N N N N 24.247 -22.264 76.264 -0.206 -0.162 -1.621 H2  A1I9U 19 
A1I9U H3  H3  H 0 1 N N N N N N 23.688 -20.026 76.299 -1.308 1.993  -1.119 H3  A1I9U 20 
A1I9U H4  H4  H 0 1 N N N N N N 21.797 -20.208 77.454 -2.693 0.117  -1.903 H4  A1I9U 21 
A1I9U H5  H5  H 0 1 N N N N N N 22.240 -22.471 76.732 -3.797 -1.396 -0.319 H5  A1I9U 22 
A1I9U H6  H6  H 0 1 N N N N N N 25.545 -22.831 74.564 3.119  -1.211 -1.766 H6  A1I9U 23 
A1I9U H7  H7  H 0 1 N N N N N N 27.058 -21.870 74.445 1.371  -1.054 -2.064 H7  A1I9U 24 
A1I9U H8  H8  H 0 1 N N N N N N 27.135 -23.664 74.497 2.447  0.340  -2.323 H8  A1I9U 25 
A1I9U H9  H9  H 0 1 N N N N N N 24.980 -24.727 78.452 0.505  -2.823 0.908  H9  A1I9U 26 
A1I9U H10 H10 H 0 1 N N N N N N 26.348 -23.656 78.909 0.716  -2.372 -0.804 H10 A1I9U 27 
A1I9U H11 H11 H 0 1 N N N N N N 20.821 -23.479 78.224 -3.198 -1.199 1.985  H11 A1I9U 28 
A1I9U H12 H12 H 0 1 N N N N N N 21.766 -20.580 79.750 -4.721 0.874  -0.892 H12 A1I9U 29 
A1I9U H13 H13 H 0 1 N N N N N N 24.158 -18.696 78.154 -2.291 2.215  1.049  H13 A1I9U 30 
A1I9U H14 H14 H 0 1 N N N N N N 29.478 -23.049 77.946 5.247  0.497  0.491  H14 A1I9U 31 
# 
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 
A1I9U C1 C2  SING N N 1  
A1I9U O7 C9  DOUB N N 2  
A1I9U C2 C9  SING N N 3  
A1I9U C2 O2  SING N N 4  
A1I9U C2 O1  SING N N 5  
A1I9U C9 O8  SING N N 6  
A1I9U O2 C5  SING N N 7  
A1I9U O1 C3  SING N N 8  
A1I9U C5 C6  SING N N 9  
A1I9U C5 C4  SING N N 10 
A1I9U C6 C7  SING N N 11 
A1I9U C6 O6  SING N N 12 
A1I9U C8 C7  SING N N 13 
A1I9U C8 O4  SING N N 14 
A1I9U C8 O3  SING N N 15 
A1I9U C7 O5  SING N N 16 
A1I9U C3 C4  SING N N 17 
A1I9U C4 O3  SING N N 18 
A1I9U C4 H1  SING N N 19 
A1I9U C5 H2  SING N N 20 
A1I9U C6 H3  SING N N 21 
A1I9U C7 H4  SING N N 22 
A1I9U C8 H5  SING N N 23 
A1I9U C1 H6  SING N N 24 
A1I9U C1 H7  SING N N 25 
A1I9U C1 H8  SING N N 26 
A1I9U C3 H9  SING N N 27 
A1I9U C3 H10 SING N N 28 
A1I9U O4 H11 SING N N 29 
A1I9U O5 H12 SING N N 30 
A1I9U O6 H13 SING N N 31 
A1I9U O8 H14 SING N N 32 
# 
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 
A1I9U InChI            InChI                1.06  "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4+,5-,6-,7+,9-/m0/s1" 
A1I9U InChIKey         InChI                1.06  QVVFNJUJKXWFAU-QTMLJZJBSA-N                                                                                              
A1I9U SMILES_CANONICAL CACTVS               3.385 "C[C@@]1(OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O1)C(O)=O"                                                           
A1I9U SMILES           CACTVS               3.385 "C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O"                                                                      
A1I9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(OC[C@H]2[C@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O"                                                          
A1I9U SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1I9U 
_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},4~{a}~{S},6~{R},7~{S},8~{R},8~{a}~{R})-2-methyl-6,7,8-tris(oxidanyl)-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic 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 
A1I9U "Create component" 2025-04-03 PDBE 
A1I9U "Initial release"  2025-09-03 RCSB 
# 
