BioLiP

PDB

BioLiP

PDB CCD ID:

DY3

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O S

InChI:

InChI=1S/C15H21N3OS/c1-10-8-13(9-11(2)12(10)3)18-14(6-5-7-19)16-17-15(18)20-4/h8-9,19H,5-7H2,1-4H3

InChIKey:

WLYAKMVSMAFGQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1nnc(CCCO)n1c2cc(C)c(C)c(C)c2
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1C)C)n2c(nnc2SC)CCCO

Name:

3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol

ChEMBL:

CHEMBL4519240

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).