BioLiP

PDB

BioLiP

PDB CCD ID:

A1I3Z

Number of entries in BioLiP:

Chemical formula:

C24 H25 N7 O S

InChI:

InChI=1S/C24H25N7OS/c1-33-16-20-15-31(29-26-20)21-9-5-8-19(14-21)24(32)30-12-10-18(11-13-30)23-25-22(27-28-23)17-6-3-2-4-7-17/h2-9,14-15,18H,10-13,16H2,1H3,(H,25,27,28)

InChIKey:

VSSLSCGRULXQAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CSCc1cn(nn1)c2cccc(c2)C(=O)N3CCC(CC3)c4[nH]c(nn4)c5ccccc5

Name:

[3-[4-(methylsulfanylmethyl)-1,2,3-triazol-1-yl]phenyl]-[4-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

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).