Chemical Components in the PDB

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KBG : Summary

Code

KBG

One-letter code

X

Molecule name

beta-D-arabino-hexopyranos-2-ulose

Synonyms

2-KETO-BETA-D-GLUCOSE
beta-D-arabino-hexos-2-ulose
D-arabino-hexos-2-ulose
arabino-hexos-2-ulose

Systematic names

ProgramVersionName
ACDLabs 10.04 beta-D-arabino-hexopyranos-2-ulose
OpenEye OEToolkits 1.5.0 (2R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-one

Formula

C6 H10 O6

Formal charge

0

Molecular weight

178.14 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(O)OC(CO)C(O)C1O
SMILES CACTVS 3.341 OC[CH]1O[CH](O)C(=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(=O)C(O1)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O

IUPAC InChI

InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1

IUPAC InChI key

FYWIDDXZIOQEQU-KAQMDTKVSA-N
KBG

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-09

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned