BioLiP

PDB

BioLiP

PDB CCD ID:

ZMM

Number of entries in BioLiP:

Chemical formula:

C20 H18 N2 O2

InChI:

InChI=1S/C20H18N2O2/c1-21-13-18(16-8-2-3-9-17(16)20(21)24)14-6-4-7-15(12-14)22-11-5-10-19(22)23/h2-4,6-9,12-13H,5,10-11H2,1H3

InChIKey:

IQHRPUHKLPCOKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C=C(c2ccccc2C1=O)c3cccc(c3)N4CCCC4=O
CACTVS 3.385	CN1C=C(c2cccc(c2)N3CCCC3=O)c4ccccc4C1=O
ACDLabs 12.01	O=C1CCCN1c1cccc(c1)C1=CN(C)C(=O)c2ccccc12

Name:

2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one

ChEMBL:

CHEMBL5170344

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).