BioLiP

PDB

BioLiP

PDB CCD ID:

E65

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O3 S2

InChI:

InChI=1S/C14H15N3O3S2/c1-9-7-10(2)17-14(16-9)21-8-13(18)11-3-5-12(6-4-11)22(15,19)20/h3-7H,8H2,1-2H3,(H2,15,19,20)

InChIKey:

HSMLEDGQPDVPFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)n1
OpenEye OEToolkits 1.7.2	Cc1cc(nc(n1)SCC(=O)c2ccc(cc2)S(=O)(=O)N)C
ACDLabs 12.01	O=S(=O)(N)c2ccc(C(=O)CSc1nc(cc(n1)C)C)cc2

Name:

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

ChEMBL:

CHEMBL2010998

ZINC:

ZINC000084616161

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).