BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYG

Number of entries in BioLiP:

Chemical formula:

C10 H8 N4 O S

InChI:

InChI=1S/C10H8N4OS/c1-2-9-13-7(6-16-9)5-11-10(15)8-3-4-12-14-8/h1,3-4,6H,5H2,(H,11,15)(H,12,14)

InChIKey:

QZZKYRHBNYHOGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C#Cc1nc(cs1)CNC(=O)c2cc[nH]n2
CACTVS 3.385	O=C(NCc1csc(n1)C#C)c2cc[nH]n2
ACDLabs 14.52	C#Cc1nc(CNC(=O)c2cc[NH]n2)cs1

Name:

N-[(2-ethynyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-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).