Chemical Components in the PDB

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NBG : Summary

Code

NBG

One-letter code

X

Molecule name

N-acetyl-beta-D-glucopyranosylamine

Synonyms

1-N-ACETYL-BETA-D-GLUCOSAMINE
N-acetyl-beta-D-glucosylamine
N-acetyl-D-glucosylamine
N-acetyl-glucosylamine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.0 N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide

Formula

C8 H15 N O6

Formal charge

0

Molecular weight

221.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1OC(C(O)C(O)C1O)CO)C
SMILES CACTVS 3.341 CC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

IUPAC InChI

InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1

IUPAC InChI key

IBONACLSSOLHFU-JAJWTYFOSA-N
NBG

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned