BioLiP

PDB

BioLiP

PDB CCD ID:

ELN

Number of entries in BioLiP:

Chemical formula:

C9 H7 Cl N2 O

InChI:

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

InChIKey:

FLLVVAHFEBGZKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(NC(=O)CC#N)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1NC(=O)CC#N)Cl

Name:

~{N}-(4-chlorophenyl)-2-cyano-ethanamide

ZINC:

ZINC000000091625

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).