BioLiP

PDB

BioLiP

PDB CCD ID:

Y9G

Number of entries in BioLiP:

Chemical formula:

C12 H11 F N2 O5 S

InChI:

InChI=1S/C12H11FN2O5S/c13-21(19,20)5-4-14-9-3-1-2-7-10(9)15-6-8(11(7)16)12(17)18/h1-3,6,14H,4-5H2,(H,15,16)(H,17,18)

InChIKey:

IOSKNPKLXSTGAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)NCCS(=O)(=O)F)NC=C(C2=O)C(=O)O
ACDLabs 12.01	FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C(=O)O

Name:

8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

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).