BioLiP

PDB

BioLiP

PDB CCD ID:

NX2

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl2 N O3 S3

InChI:

InChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)12-11(4-5-20-12)21-7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3,(H,16,17)

InChIKey:

WUCGCEYWGIIVMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(NC(=O)c2sccc2SCc1cc(Cl)c(Cl)cc1)C
OpenEye OEToolkits 1.7.0	CS(=O)(=O)NC(=O)c1c(ccs1)SCc2ccc(c(c2)Cl)Cl
CACTVS 3.370	C[S](=O)(=O)NC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2

Name:

3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thiophene-2-carboxamide

ChEMBL:

CHEMBL1910886

ZINC:

ZINC000073129300

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).