BioLiP

PDB

BioLiP

PDB CCD ID:

7RN

Number of entries in BioLiP:

Chemical formula:

C10 H11 N3 O S

InChI:

InChI=1S/C10H11N3OS/c1-6-3-4-9(15-6)7-5-8(13-12-7)10(14)11-2/h3-5H,1-2H3,(H,11,14)(H,12,13)

InChIKey:

PCLFROQOOPDIII-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(s1)c2cc(n[nH]2)C(=O)NC
CACTVS 3.385	CNC(=O)c1cc([nH]n1)c2sc(C)cc2

Name:

N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

ZINC:

ZINC000032795409

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).