data_A1H2X
# 
_chem_comp.id                                    A1H2X 
_chem_comp.name                                  "(2~{R},3~{R},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-23 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        178.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2X 
_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        8RR2 
_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 
A1H2X C4  C1  C 0 1 N N N N N N -18.204 28.581 21.303 2.617  0.261  0.313  C4  A1H2X 1  
A1H2X C7  C2  C 0 1 N N S N N N -14.762 29.151 20.140 -0.654 -1.530 0.220  C7  A1H2X 2  
A1H2X C11 C3  C 0 1 N N N N N N -14.548 28.003 22.332 -1.149 0.887  0.168  C11 A1H2X 3  
A1H2X C2  C4  C 0 1 N N R N N N -16.046 28.132 22.542 0.312  1.230  0.380  C2  A1H2X 4  
A1H2X C3  C5  C 0 1 N N R N N N -16.726 28.282 21.189 1.153  0.028  -0.066 C3  A1H2X 5  
A1H2X C9  C6  C 0 1 N N S N N N -13.918 29.030 21.407 -1.637 -0.450 0.687  C9  A1H2X 6  
A1H2X O1  O1  O 0 1 N N N N N N -16.529 26.973 23.197 0.656  2.376  -0.402 O1  A1H2X 7  
A1H2X O10 O2  O 0 1 N N N N N N -12.596 28.640 21.076 -2.939 -0.724 0.166  O10 A1H2X 8  
A1H2X O12 O3  O 0 1 N N N N N N -13.892 27.151 22.889 -1.896 1.651  -0.394 O12 A1H2X 9  
A1H2X O5  O4  O 0 1 N N N N N N -18.439 29.807 21.982 3.418  -0.803 -0.204 O5  A1H2X 10 
A1H2X O6  O5  O 0 1 N N N N N N -16.137 29.369 20.457 0.674  -1.150 0.585  O6  A1H2X 11 
A1H2X O8  O6  O 0 1 N N N N N N -14.621 27.996 19.379 -0.737 -1.668 -1.200 O8  A1H2X 12 
A1H2X H4B H1  H 0 1 N N N N N N -18.634 28.644 20.293 2.955  1.208  -0.109 H4B A1H2X 13 
A1H2X H4A H2  H 0 1 N N N N N N -18.691 27.766 21.859 2.711  0.292  1.398  H4A A1H2X 14 
A1H2X H7  H3  H 0 1 N N N N N N -14.386 30.013 19.570 -0.905 -2.480 0.693  H7  A1H2X 15 
A1H2X H2  H4  H 0 1 N N N N N N -16.248 29.029 23.146 0.493  1.436  1.435  H2  A1H2X 16 
A1H2X H3  H5  H 0 1 N N N N N N -16.599 27.345 20.627 1.071  -0.093 -1.146 H3  A1H2X 17 
A1H2X H9  H6  H 0 1 N N N N N N -13.908 30.005 21.917 -1.672 -0.431 1.776  H9  A1H2X 18 
A1H2X H1  H7  H 0 1 N N N N N N -15.798 26.415 23.434 0.160  3.173  -0.171 H1  A1H2X 19 
A1H2X H10 H8  H 0 1 N N N N N N -12.359 27.867 21.575 -3.610 -0.077 0.424  H10 A1H2X 20 
A1H2X H5  H9  H 0 1 N N N N N N -19.374 29.965 22.037 4.360  -0.721 -0.002 H5  A1H2X 21 
A1H2X H8  H10 H 0 1 N N N N N N -13.703 27.861 19.174 -0.141 -2.336 -1.566 H8  A1H2X 22 
# 
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 
A1H2X O1  C2  SING N N 1  
A1H2X C2  C3  SING N N 2  
A1H2X C3  C4  SING N N 3  
A1H2X C4  O5  SING N N 4  
A1H2X C3  O6  SING N N 5  
A1H2X O6  C7  SING N N 6  
A1H2X C7  O8  SING N N 7  
A1H2X C7  C9  SING N N 8  
A1H2X C9  O10 SING N N 9  
A1H2X C2  C11 SING N N 10 
A1H2X C11 O12 DOUB N N 11 
A1H2X C11 C9  SING N N 12 
A1H2X C4  H4B SING N N 13 
A1H2X C4  H4A SING N N 14 
A1H2X C7  H7  SING N N 15 
A1H2X C2  H2  SING N N 16 
A1H2X C3  H3  SING N N 17 
A1H2X C9  H9  SING N N 18 
A1H2X O1  H1  SING N N 19 
A1H2X O10 H10 SING N N 20 
A1H2X O5  H5  SING N N 21 
A1H2X O8  H8  SING N N 22 
# 
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 
A1H2X InChI            InChI                1.06  "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5+,6+/m1/s1" 
A1H2X InChIKey         InChI                1.06  APIQNBNBIICCON-PUZYILPLSA-N                                                             
A1H2X SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H](O)[C@H](O)C(=O)[C@@H]1O"                                                
A1H2X SMILES           CACTVS               3.385 "OC[CH]1O[CH](O)[CH](O)C(=O)[CH]1O"                                                     
A1H2X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H](C(=O)[C@H]([C@H](O1)O)O)O)O"                                            
A1H2X SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(=O)C(C(O1)O)O)O)O"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H2X 
_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~{R},3~{R},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H2X "Create component" 2024-01-23 PDBE 
A1H2X "Initial release"  2024-08-07 RCSB 
# 
