Chemical Components in the PDB

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NQ6 : Summary

Code

NQ6

One-letter code

X

Molecule name

N-(pyridin-2-yl)-L-asparagine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(pyridin-2-yl)-L-asparagine
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-4-oxidanylidene-4-(pyridin-2-ylamino)butanoic acid

Formula

C9 H11 N3 O3

Formal charge

0

Molecular weight

209.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccn1)CC(N)C(=O)O
SMILES CACTVS 3.385 N[CH](CC(=O)Nc1ccccn1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)NC(=O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)Nc1ccccn1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)NC(=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H11N3O3/c10-6(9(14)15)5-8(13)12-7-3-1-2-4-11-7/h1-4,6H,5,10H2,(H,14,15)(H,11,12,13)/t6-/m0/s1

IUPAC InChI key

HEYRGJOINQMKAJ-LURJTMIESA-N
NQ6

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-07

Last modified at

2023-08-25

Status

Released

Obsoleted

Not Assigned