Chemical Components in the PDB

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XYB : Summary

Code

XYB

One-letter code

X

Molecule name

4-O-beta-D-xylopyranosyl-beta-D-xylopyranose

Synonyms

xylobiose

Systematic names

ProgramVersionName
ACDLabs 12.01 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose
OpenEye OEToolkits 1.7.6 (2S,3R,4S,5R)-2-[(3R,4R,5R,6R)-4,5,6-tris(oxidanyl)oxan-3-yl]oxyoxane-3,4,5-triol

Formula

C10 H18 O9

Formal charge

0

Molecular weight

282.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O
SMILES CACTVS 3.370 O[CH]1CO[CH](O[CH]2CO[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O)O)O)O

IUPAC InChI

InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1

IUPAC InChI key

LGQKSQQRKHFMLI-SJYYZXOBSA-N
XYB

wwPDB Information

Atom count

37 (19 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-29

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned