BioLiP

PDB

BioLiP

PDB CCD ID:

A1AA8

Number of entries in BioLiP:

Chemical formula:

C7 H8 N2 O S

InChI:

InChI=1S/C7H8N2OS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3,(H2,8,10)

InChIKey:

YDYXNHSKBIZKFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	CSc1ncccc1C(N)=O
OpenEye OEToolkits 2.0.7	CSc1c(cccn1)C(=O)N

Name:

2-(methylsulfanyl)pyridine-3-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).