data_WKT
# 
_chem_comp.id                                    WKT 
_chem_comp.name                                  3-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 
WKT C4  C1  C 0 1 N N R N N N -7.756  -26.679 41.273 0.020  1.356  0.446  C4  WKT 1  
WKT C5  C2  C 0 1 N N N N N N -6.858  -26.303 42.423 1.314  1.911  -0.155 C5  WKT 2  
WKT C1  C3  C 0 1 N N R N N N -8.470  -26.942 43.982 2.269  -0.283 -0.316 C1  WKT 3  
WKT O5  O1  O 0 1 N N N N N N -7.673  -25.857 43.502 2.402  1.049  0.184  O5  WKT 4  
WKT C2  C4  C 0 1 N N R N N N -9.554  -27.047 42.958 1.013  -0.926 0.278  C2  WKT 5  
WKT O2  O2  O 0 1 N N N N N N -10.618 -27.908 43.407 0.846  -2.238 -0.264 O2  WKT 6  
WKT C3  C5  C 0 1 N N S N N N -8.903  -27.569 41.697 -0.206 -0.068 -0.073 C3  WKT 7  
WKT O3  O3  O 0 1 N N N N N N -9.829  -27.525 40.605 -1.391 -0.629 0.549  O3  WKT 8  
WKT CA1 C6  C 0 1 N N N N N N -10.376 -28.609 40.050 -2.560 -0.434 -0.081 CA1 WKT 9  
WKT OA1 O4  O 0 1 N N N N N N -10.999 -28.579 38.966 -2.592 0.185  -1.118 OA1 WKT 10 
WKT CA2 C7  C 0 1 N N N N N N -10.208 -29.886 40.829 -3.834 -0.988 0.505  CA2 WKT 11 
WKT O4  O5  O 0 1 N N N N N N -6.906  -27.348 40.345 -1.079 2.184  0.060  O4  WKT 12 
WKT H4  H1  H 0 1 N N N N N N -8.163  -25.762 40.821 0.100  1.339  1.533  H4  WKT 13 
WKT H52 H2  H 0 1 N N N N N N -6.271  -27.178 42.738 1.217  1.965  -1.239 H52 WKT 14 
WKT H51 H3  H 0 1 N N N N N N -6.177  -25.497 42.114 1.502  2.908  0.244  H51 WKT 15 
WKT H1  H4  H 0 1 N N N N N N -7.892  -27.877 44.030 2.185  -0.257 -1.402 H1  WKT 16 
WKT H2  H6  H 0 1 N N N N N N -9.953  -26.042 42.758 1.115  -0.990 1.362  H2  WKT 17 
WKT HO2 H7  H 0 1 N Y N N N N -11.003 -27.550 44.199 1.585  -2.835 -0.083 HO2 WKT 18 
WKT H3  H8  H 0 1 N N N N N N -8.538  -28.593 41.862 -0.336 -0.045 -1.155 H3  WKT 19 
WKT HA3 H9  H 0 1 N N N N N N -10.702 -30.710 40.294 -3.608 -1.512 1.434  HA3 WKT 20 
WKT HA2 H10 H 0 1 N N N N N N -9.137  -30.110 40.938 -4.526 -0.171 0.708  HA2 WKT 21 
WKT HA1 H11 H 0 1 N N N N N N -10.662 -29.771 41.824 -4.288 -1.682 -0.203 HA1 WKT 22 
WKT HO4 H12 H 0 1 N Y N N N N -6.195  -26.771 40.094 -1.003 3.102  0.356  HO4 WKT 23 
WKT O1  O6  O 0 1 N Y N N N N -9.031  -26.609 45.211 3.418  -1.048 0.055  O1  WKT 24 
WKT HO1 H5  H 0 1 N Y N N N N -8.345  -26.541 45.865 4.251  -0.697 -0.287 HO1 WKT 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 
WKT OA1 CA1 DOUB N N 1  
WKT CA1 O3  SING N N 2  
WKT CA1 CA2 SING N N 3  
WKT O4  C4  SING N N 4  
WKT O3  C3  SING N N 5  
WKT C4  C3  SING N N 6  
WKT C4  C5  SING N N 7  
WKT C3  C2  SING N N 8  
WKT C5  O5  SING N N 9  
WKT C2  O2  SING N N 10 
WKT C2  C1  SING N N 11 
WKT O5  C1  SING N N 12 
WKT C4  H4  SING N N 13 
WKT C5  H52 SING N N 14 
WKT C5  H51 SING N N 15 
WKT C1  H1  SING N N 16 
WKT C2  H2  SING N N 17 
WKT O2  HO2 SING N N 18 
WKT C3  H3  SING N N 19 
WKT CA2 HA3 SING N N 20 
WKT CA2 HA2 SING N N 21 
WKT CA2 HA1 SING N N 22 
WKT O4  HO4 SING N N 23 
WKT C1  O1  SING N N 24 
WKT 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 
WKT SMILES           ACDLabs              12.01 "OC1C(OC(C)=O)C(O)COC1O"                                                                  
WKT InChI            InChI                1.06  "InChI=1S/C7H12O6/c1-3(8)13-6-4(9)2-12-7(11)5(6)10/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7-/m1/s1" 
WKT InChIKey         InChI                1.06  NGQWFWSOTSWVQI-MVIOUDGNSA-N                                                               
WKT SMILES_CANONICAL CACTVS               3.385 "CC(=O)O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O"                                                
WKT SMILES           CACTVS               3.385 "CC(=O)O[CH]1[CH](O)CO[CH](O)[CH]1O"                                                      
WKT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O)O"                                                
WKT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)OC1C(COC(C1O)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 
WKT "SYSTEMATIC NAME" ACDLabs              12.01 3-O-acetyl-beta-D-xylopyranose                                        
WKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{S},5~{R})-2,3,5-tris(oxidanyl)oxan-4-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 
WKT "CARBOHYDRATE ISOMER"                 D        PDB ? 
WKT "CARBOHYDRATE RING"                   pyranose PDB ? 
WKT "CARBOHYDRATE ANOMER"                 beta     PDB ? 
WKT "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 WKT 3-O-acetyl-beta-D-xylose PDB ? 
2 WKT 3-O-acetyl-D-xylose      PDB ? 
3 WKT 3-O-acetyl-xylose        PDB ? 
# 
_pdbx_chem_comp_related.comp_id             WKT 
_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  WKT C4  XYP C4  "Carbohydrate core" 
2  WKT C5  XYP C5  "Carbohydrate core" 
3  WKT C1  XYP C1  "Carbohydrate core" 
4  WKT O5  XYP O5  "Carbohydrate core" 
5  WKT C2  XYP C2  "Carbohydrate core" 
6  WKT O2  XYP O2  "Carbohydrate core" 
7  WKT C3  XYP C3  "Carbohydrate core" 
8  WKT O3  XYP O3  "Carbohydrate core" 
9  WKT O4  XYP O4  "Carbohydrate core" 
10 WKT H4  XYP H4  "Carbohydrate core" 
11 WKT H52 XYP H52 "Carbohydrate core" 
12 WKT H51 XYP H51 "Carbohydrate core" 
13 WKT H1  XYP H1  "Carbohydrate core" 
14 WKT H2  XYP H2  "Carbohydrate core" 
15 WKT HO2 XYP HO2 "Carbohydrate core" 
16 WKT H3  XYP H3  "Carbohydrate core" 
17 WKT HO4 XYP HO4 "Carbohydrate core" 
18 WKT O1  XYP O1  "Carbohydrate core" 
19 WKT 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 
WKT "Create component" 2023-10-06 RCSB 
WKT "Initial release"  2025-02-24 RCSB 
# 
