Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NOU : Summary

Code

NOU

One-letter code

X

Molecule name

(2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-4-(pyridin-2-ylamino)butanoic acid

Formula

C9 H13 N3 O2

Formal charge

0

Molecular weight

195.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCNc1ccccn1
SMILES CACTVS 3.385 N[CH](CCNc1ccccn1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)NCCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCNc1ccccn1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)NCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H13N3O2/c10-7(9(13)14)4-6-12-8-3-1-2-5-11-8/h1-3,5,7H,4,6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1

IUPAC InChI key

QJIQHEBKRNDRHG-ZETCQYMHSA-N
NOU

wwPDB Information

Atom count

27 (14 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