BioLiP

PDB

BioLiP

PDB CCD ID:

85P

Number of entries in BioLiP:

Chemical formula:

C16 H9 Cl F N O5 S

InChI:

InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)

InChIKey:

JIDKWLMRAUBGRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc(c3cc(ccc3n2)OS(=O)(=O)F)C(=O)O)Cl
ACDLabs 12.01	c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O

Name:

2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-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).