BioLiP

PDB

BioLiP

PDB CCD ID:

XE8

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O4 S

InChI:

InChI=1S/C15H21N3O4S/c1-15(2,3)11-8-10(23(5,20)21)6-7-12(11)22-9-13-16-17-14(19)18(13)4/h6-8H,9H2,1-5H3,(H,17,19)

InChIKey:

YASZJGHZNLBJQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)NN=C1COc2ccc(cc2C(C)(C)C)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(ccc1OCC2=NNC(=O)N2C)S(=O)(=O)C
ACDLabs 12.01	CS(=O)(=O)c1ccc(OCC2=NNC(=O)N2C)c(c1)C(C)(C)C

Name:

5-{[2-tert-butyl-4-(methanesulfonyl)phenoxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

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).