BioLiP

PDB

BioLiP

PDB CCD ID:

695

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O3 S

InChI:

InChI=1S/C15H18N2O3S/c1-11(18)17-9-8-13-5-3-4-12-6-7-14(10-15(12)13)21(19,20)16-2/h3-7,10,16H,8-9H2,1-2H3,(H,17,18)

InChIKey:

LMMCCCKILDSFAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(=O)NCCc1cccc2c1cc(cc2)S(=O)(=O)NC
ACDLabs 12.01	O=S(=O)(NC)c2ccc1c(c(ccc1)CCNC(=O)C)c2
CACTVS 3.370	CN[S](=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1

Name:

N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide

ChEMBL:

CHEMBL1738752

ZINC:

ZINC000066166993

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).