BioLiP

PDB

BioLiP

PDB CCD ID:

E2I

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O3 S2

InChI:

InChI=1S/C16H19N3O3S2/c1-2-3-4-12-9-18-16(19-10-12)23-11-15(20)13-5-7-14(8-6-13)24(17,21)22/h5-10H,2-4,11H2,1H3,(H2,17,21,22)

InChIKey:

CLDNCMHZQXFDJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCc1cnc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)nc1
ACDLabs 12.01	O=S(=O)(N)c2ccc(C(=O)CSc1ncc(cn1)CCCC)cc2
OpenEye OEToolkits 1.7.2	CCCCc1cnc(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N

Name:

4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

ChEMBL:

CHEMBL2011154

ZINC:

ZINC000084632731

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).