BioLiP

PDB

BioLiP

PDB CCD ID:

T90

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O2 S

InChI:

InChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3

InChIKey:

GBQPKTFARABQAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C
CACTVS 3.385	COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O

Name:

1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

ZINC:

ZINC000001140936

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).