BioLiP

PDB

BioLiP

PDB CCD ID:

HS5

Number of entries in BioLiP:

Chemical formula:

C10 H11 F N2 O5 S

InChI:

InChI=1S/C10H11FN2O5S/c11-8-1-3-9(4-2-8)19(17,18)13(5-6-14)7-10(15)12-16/h1-4,14H,5-7H2

InChIKey:

XNNFYDODDRKLAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1F)S(=O)(=O)N(CCO)CC(=O)N=O
CACTVS 3.341	OCCN(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1
ACDLabs 10.04	O=S(=O)(c1ccc(F)cc1)N(CC(=O)N=O)CCO

Name:

2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide;
4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)benzenesulfonamide

ZINC:

ZINC000039715707

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).