BioLiP

PDB

BioLiP

PDB CCD ID:

E50

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N3 O3 S2

InChI:

InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)

InChIKey:

SAVHXXXMJJLUJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCc1cnc(nc1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl
ACDLabs 12.01	O=S(=O)(N)c2c(Cl)ccc(C(=O)CSc1ncc(cn1)CC)c2
CACTVS 3.370	CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)nc1

Name:

2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

ChEMBL:

CHEMBL2010999

ZINC:

ZINC000084632709

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).