Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KDN : Summary

Code

KDN

One-letter code

X

Molecule name

deamino-beta-neuraminic acid

Synonyms

beta-deaminoneuraminic acid
3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
sialic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.5.0 (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Formula

C9 H16 O9

Formal charge

0

Molecular weight

268.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(O)OC(C(O)C(O)CO)C(O)C(O)C1
SMILES CACTVS 3.341 OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1

IUPAC InChI key

CLRLHXKNIYJWAW-YOQZMRDMSA-N
KDN

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned