BioLiP

PDB

BioLiP

PDB CCD ID:

WNS

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl N2 O

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)

InChIKey:

UYVCKWSCSBBXER-UHFFFAOYSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000000363816

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).