BioLiP

PDB

BioLiP

PDB CCD ID:

YFO

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl N O2 S

InChI:

InChI=1S/C16H18ClNO2S/c1-16(2,3)15-10-13(21(4,19)20)9-14(18-15)11-5-7-12(17)8-6-11/h5-10H,1-4H3

InChIKey:

WPGVJDOOLUMTSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(C)c1cc(cc(n1)c1ccc(Cl)cc1)S(C)(=O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(cc(n1)c2ccc(cc2)Cl)S(=O)(=O)C
CACTVS 3.385	CC(C)(C)c1cc(cc(n1)c2ccc(Cl)cc2)[S](C)(=O)=O

Name:

2-tert-butyl-6-(4-chlorophenyl)-4-(methanesulfonyl)pyridine

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).