BioLiP

PDB

BioLiP

PDB CCD ID:

A1AYX

Number of entries in BioLiP:

Chemical formula:

C9 H7 Cl N2 O

InChI:

InChI=1S/C9H7ClN2O/c10-7-2-1-3-8(6-7)12-9(13)4-5-11/h1-3,6H,4H2,(H,12,13)

InChIKey:

JHGKLDZJAHYJIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)NC(=O)CC#N
ACDLabs 12.01	Clc1cc(NC(=O)CC#N)ccc1
CACTVS 3.385	Clc1cccc(NC(=O)CC#N)c1

Name:

N-(3-chlorophenyl)-2-cyanoacetamide

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).