BioLiP

PDB

BioLiP

PDB CCD ID:

YCI

Number of entries in BioLiP:

Chemical formula:

C16 H10 F N O6 S

InChI:

InChI=1S/C16H10FNO6S/c17-25(22,23)24-10-6-4-9(5-7-10)11-2-1-3-12-14(11)18-8-13(15(12)19)16(20)21/h1-8H,(H,18,19)(H,20,21)

InChIKey:

RUPVSIWTYCGYAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1=CNc2c(cccc2c3ccc(O[S](F)(=O)=O)cc3)C1=O
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1)C(=O)C(=CN2)C(=O)O)c3ccc(cc3)OS(=O)(=O)F
ACDLabs 12.01	FS(=O)(=O)Oc1ccc(cc1)c1cccc2c1NC=C(C2=O)C(=O)O

Name:

8-{4-[(fluorosulfonyl)oxy]phenyl}-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).