SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 S3

InChI:

InChI=1S/C12H11N3S3/c1-7-11(8-6-10(16-2)15-14-8)18-12(13-7)9-4-3-5-17-9/h3-6H,1-2H3,(H,14,15)

InChIKey:

QVFLVBFBDVWAJG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CSc1cc([nH]n1)c2sc(nc2C)c3sccc3
ACDLabs 10.04	s1cccc1c2nc(c(s2)c3cc(SC)nn3)C
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)c2cccs2)c3cc(n[nH]3)SC

Name:

4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole

ChEMBL:

ZINC:

ZINC000000121664

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).