BioLiP

PDB

BioLiP

PDB CCD ID:

5WW

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O2

InChI:

InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)

InChIKey:

MMTKUKSRLAPBPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2
CACTVS 3.385	COc1ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2
ACDLabs 12.01	O=C2c3cccc(c3C=C(c1ccc(OC)cc1)N2)N

Name:

5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one

ChEMBL:

CHEMBL2414045

ZINC:

ZINC000096282482

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).