BioLiP

PDB

BioLiP

PDB CCD ID:

V8Y

Number of entries in BioLiP:

Chemical formula:

C17 H20 Cl N O4 S

InChI:

InChI=1S/C17H20ClNO4S/c18-15-9-5-8-14-13(15)7-6-10-16(14)24(22,23)19-12-4-2-1-3-11-17(20)21/h5-10,19H,1-4,11-12H2,(H,20,21)

InChIKey:

MGDCSPFNRAHLFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCC(=O)O
CACTVS 3.385	OC(=O)CCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12
ACDLabs 12.01	Clc1c2cccc(S(NCCCCCCC(=O)O)(=O)=O)c2ccc1

Name:

7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic 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).