BioLiP

PDB

BioLiP

PDB CCD ID:

PJY

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O S

InChI:

InChI=1S/C9H12N2OS/c1-11(2)9(12)7-5-4-6-10-8(7)13-3/h4-6H,1-3H3

InChIKey:

KORZBTDVYBSAMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CSc1c(cccn1)C(=O)N(C)C
CACTVS 3.385	CSc1ncccc1C(=O)N(C)C
OpenEye OEToolkits 2.0.6	CN(C)C(=O)c1cccnc1SC

Name:

N,N-dimethyl-2-(methylsulfanyl)pyridine-3-carboxamide

ZINC:

ZINC000000092203

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).