BioLiP

PDB

BioLiP

PDB CCD ID:

8SL

Number of entries in BioLiP:

Chemical formula:

C21 H25 N3 O S

InChI:

InChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3

InChIKey:

WYMPXNJKMFASMX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)Cc1nnc(n1Cc2ccccc2)SCc3ccc(cc3)OC
CACTVS 3.385	COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1

Name:

3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole

ChEMBL:

CHEMBL4483589

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).