BioLiP

PDB

BioLiP

PDB CCD ID:

ZMJ

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O3 S

InChI:

InChI=1S/C18H18N2O3S/c1-3-24(22,23)19-14-8-6-7-13(11-14)17-12-20(2)18(21)16-10-5-4-9-15(16)17/h4-12,19H,3H2,1-2H3

InChIKey:

QIEVBHRUPLMWFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1cccc(c1)C2=CN(C(=O)c3c2cccc3)C
ACDLabs 12.01	CCS(=O)(=O)Nc1cccc(c1)C1=CN(C)C(=O)c2ccccc12
CACTVS 3.385	CC[S](=O)(=O)Nc1cccc(c1)C2=CN(C)C(=O)c3ccccc23

Name:

N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide

ChEMBL:

CHEMBL4227788

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).