data_WKO
# 
_chem_comp.id                                    WKO 
_chem_comp.name                                  2-O-acetyl-beta-D-xylopyranose 
_chem_comp.type                                  "D-saccharide, beta linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               XYP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-06 
_chem_comp.pdbx_modified_date                    2025-02-24 
_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                        192.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        ? 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
WKO C4  C1  C 0 1 N N R N N N -6.904  -27.126 51.272 2.281  -0.305 -0.333 C4  WKO 1  
WKO C5  C2  C 0 1 N N N N N N -5.837  -27.832 52.051 2.417  1.132  0.179  C5  WKO 2  
WKO C3  C3  C 0 1 N N S N N N -8.234  -27.479 51.871 1.026  -0.938 0.276  C3  WKO 3  
WKO C1  C4  C 0 1 N N R N N N -7.043  -27.331 54.042 0.041  1.351  0.422  C1  WKO 4  
WKO O5  O1  O 0 1 N N N N N N -5.802  -27.243 53.340 1.240  1.869  -0.157 O5  WKO 5  
WKO C2  C5  C 0 1 N N R N N N -8.276  -26.922 53.263 -0.191 -0.077 -0.079 C2  WKO 6  
WKO O2  O2  O 0 1 N N N N N N -9.447  -27.493 53.892 -1.376 -0.627 0.553  O2  WKO 7  
WKO CA1 C6  C 0 1 N N N N N N -10.241 -26.692 54.554 -2.546 -0.441 -0.078 CA1 WKO 8  
WKO OA1 O3  O 0 1 N N N N N N -10.116 -25.451 54.664 -2.578 0.162  -1.124 OA1 WKO 9  
WKO CA2 C7  C 0 1 N N N N N N -11.369 -27.503 55.126 -3.819 -0.983 0.519  CA2 WKO 10 
WKO O3  O4  O 0 1 N N N N N N -9.344  -27.022 51.099 0.850  -2.254 -0.253 O3  WKO 11 
WKO O4  O5  O 0 1 N N N N N N -6.717  -27.592 49.954 3.431  -1.060 0.053  O4  WKO 12 
WKO H4  H1  H 0 1 N N N N N N -6.748  -26.039 51.331 2.195  -0.298 -1.419 H4  WKO 13 
WKO H52 H2  H 0 1 N N N N N N -6.075  -28.903 52.132 2.543  1.122  1.261  H52 WKO 14 
WKO H51 H3  H 0 1 N N N N N N -4.863  -27.709 51.554 3.285  1.602  -0.284 H51 WKO 15 
WKO H3  H4  H 0 1 N N N N N N -8.286  -28.575 51.947 1.132  -0.990 1.359  H3  WKO 16 
WKO H1  H5  H 0 1 N N N N N N -7.187  -28.352 54.425 0.136  1.344  1.508  H1  WKO 17 
WKO H2  H7  H 0 1 N N N N N N -8.348  -25.825 53.228 -0.326 -0.067 -1.161 H2  WKO 18 
WKO HA3 H8  H 0 1 N N N N N N -12.067 -26.838 55.656 -3.593 -1.493 1.456  HA3 WKO 19 
WKO HA2 H9  H 0 1 N N N N N N -11.900 -28.018 54.312 -4.510 -0.162 0.710  HA2 WKO 20 
WKO HA1 H10 H 0 1 N N N N N N -10.966 -28.247 55.829 -4.275 -1.688 -0.177 HA1 WKO 21 
WKO HO3 H11 H 0 1 N Y N N N N -10.154 -27.274 51.527 1.588  -2.852 -0.071 HO3 WKO 22 
WKO HO4 H12 H 0 1 N Y N N N N -5.857  -27.331 49.644 4.264  -0.715 -0.298 HO4 WKO 23 
WKO O1  O6  O 0 1 N Y N N N N -6.969  -26.420 55.094 -1.065 2.174  0.046  O1  WKO 24 
WKO HO1 H12 H 0 1 N Y N N N N -6.211  -26.617 55.631 -0.985 3.094  0.331  HO1 WKO 25 
# 
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 
WKO O4  C4  SING N N 1  
WKO O3  C3  SING N N 2  
WKO C4  C3  SING N N 3  
WKO C4  C5  SING N N 4  
WKO C3  C2  SING N N 5  
WKO C5  O5  SING N N 6  
WKO C2  O2  SING N N 7  
WKO C2  C1  SING N N 8  
WKO O5  C1  SING N N 9  
WKO O2  CA1 SING N N 10 
WKO CA1 OA1 DOUB N N 11 
WKO CA1 CA2 SING N N 12 
WKO C4  H4  SING N N 13 
WKO C5  H52 SING N N 14 
WKO C5  H51 SING N N 15 
WKO C3  H3  SING N N 16 
WKO C1  H1  SING N N 17 
WKO C2  H2  SING N N 18 
WKO CA2 HA3 SING N N 19 
WKO CA2 HA2 SING N N 20 
WKO CA2 HA1 SING N N 21 
WKO O3  HO3 SING N N 22 
WKO O4  HO4 SING N N 23 
WKO C1  O1  SING N N 24 
WKO O1  HO1 SING N N 25 
# 
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 
WKO SMILES           ACDLabs              12.01 "OC1OCC(O)C(O)C1OC(C)=O"                                                                  
WKO InChI            InChI                1.06  "InChI=1S/C7H12O6/c1-3(8)13-6-5(10)4(9)2-12-7(6)11/h4-7,9-11H,2H2,1H3/t4-,5+,6-,7-/m1/s1" 
WKO InChIKey         InChI                1.06  CEACMPMINNIFFY-XZBKPIIZSA-N                                                               
WKO SMILES_CANONICAL CACTVS               3.385 "CC(=O)O[C@H]1[C@H](O)OC[C@@H](O)[C@@H]1O"                                                
WKO SMILES           CACTVS               3.385 "CC(=O)O[CH]1[CH](O)OC[CH](O)[CH]1O"                                                      
WKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O)O)O"                                                
WKO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)OC1C(C(COC1O)O)O"                                                                  
# 
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 
WKO "SYSTEMATIC NAME" ACDLabs              12.01 2-O-acetyl-beta-D-xylopyranose                                        
WKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{S},5~{R})-2,4,5-tris(oxidanyl)oxan-3-yl] ethanoate" 
# 
loop_
_pdbx_chem_comp_feature.comp_id 
_pdbx_chem_comp_feature.type 
_pdbx_chem_comp_feature.value 
_pdbx_chem_comp_feature.source 
_pdbx_chem_comp_feature.support 
WKO "CARBOHYDRATE ISOMER"                 D        PDB ? 
WKO "CARBOHYDRATE RING"                   pyranose PDB ? 
WKO "CARBOHYDRATE ANOMER"                 beta     PDB ? 
WKO "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose   PDB ? 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 WKO 2-O-acetyl-beta-D-xylose PDB ? 
2 WKO 2-O-acetyl-D-xylose      PDB ? 
3 WKO 2-O-acetyl-xylose        PDB ? 
# 
_pdbx_chem_comp_related.comp_id             WKO 
_pdbx_chem_comp_related.related_comp_id     XYP 
_pdbx_chem_comp_related.relationship_type   "Carbohydrate core" 
_pdbx_chem_comp_related.details             ? 
# 
loop_
_pdbx_chem_comp_atom_related.ordinal 
_pdbx_chem_comp_atom_related.comp_id 
_pdbx_chem_comp_atom_related.atom_id 
_pdbx_chem_comp_atom_related.related_comp_id 
_pdbx_chem_comp_atom_related.related_atom_id 
_pdbx_chem_comp_atom_related.related_type 
1  WKO C4  XYP C4  "Carbohydrate core" 
2  WKO C5  XYP C5  "Carbohydrate core" 
3  WKO C3  XYP C3  "Carbohydrate core" 
4  WKO C1  XYP C1  "Carbohydrate core" 
5  WKO O5  XYP O5  "Carbohydrate core" 
6  WKO C2  XYP C2  "Carbohydrate core" 
7  WKO O2  XYP O2  "Carbohydrate core" 
8  WKO O3  XYP O3  "Carbohydrate core" 
9  WKO O4  XYP O4  "Carbohydrate core" 
10 WKO H4  XYP H4  "Carbohydrate core" 
11 WKO H52 XYP H52 "Carbohydrate core" 
12 WKO H51 XYP H51 "Carbohydrate core" 
13 WKO H3  XYP H3  "Carbohydrate core" 
14 WKO H1  XYP H1  "Carbohydrate core" 
15 WKO H2  XYP H2  "Carbohydrate core" 
16 WKO HO3 XYP HO3 "Carbohydrate core" 
17 WKO HO4 XYP HO4 "Carbohydrate core" 
18 WKO O1  XYP O1  "Carbohydrate core" 
19 WKO HO1 XYP HO1 "Carbohydrate core" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WKO "Create component" 2023-10-06 RCSB 
WKO "Initial release"  2025-02-24 RCSB 
# 
