BioLiP

PDB

BioLiP

PDB CCD ID:

XK6

Number of entries in BioLiP:

Chemical formula:

C10 H6 F N O5 S

InChI:

InChI=1S/C10H6FNO5S/c11-18(16,17)7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)

InChIKey:

HRNLMDOGOLJRKZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1=CNc2c(cccc2[S](F)(=O)=O)C1=O
ACDLabs 12.01	FS(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)S(=O)(=O)F)NC=C(C2=O)C(=O)O

Name:

8-(fluorosulfonyl)-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).