BioLiP

PDB

BioLiP

PDB CCD ID:

WKL

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O S

InChI:

InChI=1S/C9H11N3OS/c10-3-5-12(6-4-11)9(13)8-2-1-7-14-8/h1-2,7H,3,5-6,10H2

InChIKey:

XDHJNESZDIBWEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N(CCN)CC#N)c1cccs1
OpenEye OEToolkits 2.0.7	c1cc(sc1)C(=O)N(CCN)CC#N
CACTVS 3.385	NCCN(CC#N)C(=O)c1sccc1

Name:

N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide

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).