BioLiP

PDB

BioLiP

PDB CCD ID:

N49

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl N2 O4 S

InChI:

InChI=1S/C24H21ClN2O4S/c1-3-32(29,30)26-17-10-13-23(31-18-11-8-16(25)9-12-18)21(14-17)22-15-27(2)24(28)20-7-5-4-6-19(20)22/h4-15,26H,3H2,1-2H3

InChIKey:

LMYMWXJBPLXESU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)Oc4ccc(cc4)Cl
CACTVS 3.385	CC[S](=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(c1)C3=CN(C)C(=O)c4ccccc34
ACDLabs 12.01	CCS(=O)(=O)Nc1cc(C2=CN(C)C(=O)c3ccccc23)c(Oc2ccc(Cl)cc2)cc1

Name:

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

ChEMBL:

CHEMBL5184876

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).