BioLiP

PDB

BioLiP

PDB CCD ID:

A1BX5

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O S

InChI:

InChI=1S/C11H14N4OS/c1-7(2)9-6-17-10(14-9)5-12-11(16)8-3-4-13-15-8/h3-4,6-7H,5H2,1-2H3,(H,12,16)(H,13,15)

InChIKey:

DSTUBGXRLPKGTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(NCc1nc(cs1)C(C)C)c1cc[NH]n1
CACTVS 3.385	CC(C)c1csc(CNC(=O)c2cc[nH]n2)n1
OpenEye OEToolkits 3.1.0.0	CC(C)c1csc(n1)CNC(=O)c2cc[nH]n2

Name:

N-{[4-(propan-2-yl)-1,3-thiazol-2-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).