BioLiP

PDB

BioLiP

PDB CCD ID:

E49

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N3 O3 S2

InChI:

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

InChIKey:

GMUOUKSISIODEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
OpenEye OEToolkits 1.7.2	Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C
ACDLabs 12.01	O=S(=O)(N)c2c(Cl)ccc(C(=O)CSc1nc(cc(n1)C)C)c2

Name:

2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

ChEMBL:

CHEMBL2010997

ZINC:

ZINC000084602494

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).