BioLiP

PDB

BioLiP

PDB CCD ID:

WW7

Number of entries in BioLiP:

Chemical formula:

C16 H21 Cl N2 O2 S

InChI:

InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

InChIKey:

IDEHCMNLNCJQST-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN
ACDLabs 10.04	O=S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN
CACTVS 3.341	NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12

Name:

N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE

ChEMBL:

CHEMBL41631

DrugBank:

DB04513

ZINC:

ZINC000001649496

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).