BioLiP

PDB

BioLiP

PDB CCD ID:

PJD

Number of entries in BioLiP:

Chemical formula:

C8 H8 Cl2 O2 S

InChI:

InChI=1S/C8H8Cl2O2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3

InChIKey:

YQGFLUVOLNGRET-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(cccc1Cl)Cl)CS(C)(=O)=O
OpenEye OEToolkits 2.0.6	CS(=O)(=O)Cc1c(cccc1Cl)Cl
CACTVS 3.385	C[S](=O)(=O)Cc1c(Cl)cccc1Cl

Name:

1,3-dichloro-2-[(methylsulfonyl)methyl]benzene

ZINC:

ZINC000000138587

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).