Chemical Components in the PDB

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NGE : Summary

Code

NGE

One-letter code

X

Molecule name

3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid

Synonyms

N-GLYCOLYLNEURAMINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.6.1 (2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyethanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Formula

C11 H19 N O10

Formal charge

0

Molecular weight

325.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CO)C(O)C1
SMILES CACTVS 3.352 OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O
Canonical SMILES CACTVS 3.352 OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O

IUPAC InChI

InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1

IUPAC InChI key

FDJKUWYYUZCUJX-AJKRCSPLSA-N
NGE

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned