Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

WNS : Summary

Code

WNS

One-letter code

X

Molecule name

N-(2-chloropyridin-3-yl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-chloropyridin-3-yl)butanamide
OpenEye OEToolkits 2.0.7 ~{N}-(2-chloranylpyridin-3-yl)butanamide

Formula

C9 H11 Cl N2 O

Formal charge

0

Molecular weight

198.649 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(NC(CCC)=O)c(n1)Cl
SMILES CACTVS 3.385 CCCC(=O)Nc1cccnc1Cl
SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)Nc1cccnc1Cl
Canonical SMILES CACTVS 3.385 CCCC(=O)Nc1cccnc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)Nc1cccnc1Cl

IUPAC InChI

InChI=1S/C9H11ClN2O/c1-2-4-8(13)12-7-5-3-6-11-9(7)10/h3,5-6H,2,4H2,1H3,(H,12,13)

IUPAC InChI key

UYVCKWSCSBBXER-UHFFFAOYSA-N
WNS

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned