BioLiP

PDB

BioLiP

PDB CCD ID:

WVI

Number of entries in BioLiP:

Chemical formula:

C8 H9 N3 S

InChI:

InChI=1S/C8H9N3S/c1-5-7(8(9)11-10-5)6-3-2-4-12-6/h2-4H,1H3,(H3,9,10,11)

InChIKey:

LTNSHOVGLDMJRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(c([nH]n1)N)c2cccs2
ACDLabs 12.01	n1nc(c(c1C)c2sccc2)N
CACTVS 3.385	Cc1n[nH]c(N)c1c2sccc2

Name:

3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE

ZINC:

ZINC000008701430

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).