BioLiP

PDB

BioLiP

PDB CCD ID:

A1AEL

Number of entries in BioLiP:

Chemical formula:

C14 H14 F N O6 S

InChI:

InChI=1S/C14H14FNO6S/c15-23(21,22)11-5-9(4-10(6-11)14(19)20)13(18)16-7-8-2-1-3-12(8)17/h4-6,8H,1-3,7H2,(H,16,18)(H,19,20)/t8-/m0/s1

InChIKey:

OHQBNPMKJCBHLK-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(cc1C(=O)O)S(=O)(=O)F)C(=O)NC[C@@H]2CCCC2=O
OpenEye OEToolkits 2.0.7	c1c(cc(cc1C(=O)O)S(=O)(=O)F)C(=O)NCC2CCCC2=O
CACTVS 3.385	OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC[CH]2CCCC2=O
ACDLabs 12.01	O=C(NCC1CCCC1=O)c1cc(cc(c1)S(F)(=O)=O)C(=O)O
CACTVS 3.385	OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC[C@@H]2CCCC2=O

Name:

3-(fluorosulfonyl)-5-({[(1S)-2-oxocyclopentyl]methyl}carbamoyl)benzoic 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).