BioLiP

PDB

BioLiP

PDB CCD ID:

S8X

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 S

InChI:

InChI=1S/C15H16N4S/c1-11-8-9-12(2)18(11)19-14(16-17-15(19)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,20)

InChIKey:

RELMDEQDIYEQJL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3
ACDLabs 12.01	Cc1ccc(C)n1n1c(nnc1S)Cc1ccccc1
OpenEye OEToolkits 2.0.7	Cc1ccc(n1n2c(nnc2S)Cc3ccccc3)C

Name:

5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol

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).