BioLiP

PDB

BioLiP

PDB CCD ID:

WW9

Number of entries in BioLiP:

Chemical formula:

C17 H23 Cl N2 O2 S

InChI:

InChI=1S/C17H23ClN2O2S/c18-16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)20-13-5-3-1-2-4-12-19/h6-11,20H,1-5,12-13,19H2

InChIKey:

YQJOLFJTZRVABX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12
ACDLabs 12.01	NCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl
OpenEye OEToolkits 2.0.7	c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCCN

Name:

N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide

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).