BioLiP

PDB

BioLiP

PDB CCD ID:

RL0

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl N3 O3 S

InChI:

InChI=1S/C19H18ClN3O3S/c1-23(27(2,25)26)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)

InChIKey:

NWQAGGFPSKOROJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl)S(=O)(=O)C
CACTVS 3.385	CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)[S](C)(=O)=O
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C)S(C)(=O)=O

Name:

2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide

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).