BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYI

Number of entries in BioLiP:

Chemical formula:

C14 H13 N5 O S

InChI:

InChI=1S/C14H13N5OS/c1-19-8-10(7-16-19)12-9-21-14(17-12)18-13(20)6-11-4-2-3-5-15-11/h2-5,7-9H,6H2,1H3,(H,17,18,20)

InChIKey:

WSCNLEAKCHOALM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1cc(cn1)c2csc(n2)NC(=O)Cc3ccccn3
CACTVS 3.385	Cn1cc(cn1)c2csc(NC(=O)Cc3ccccn3)n2
ACDLabs 14.52	O=C(Nc1nc(cs1)c1cn(C)nc1)Cc1ccccn1

Name:

N-[(4M)-4-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]-2-(pyridin-2-yl)acetamide

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).