BioLiP

PDB

BioLiP

PDB CCD ID:

92R

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O2

InChI:

InChI=1S/C19H20N2O2/c1-21(2)12-13-7-9-14(10-8-13)17-11-16-15(19(22)20-17)5-4-6-18(16)23-3/h4-11H,12H2,1-3H3,(H,20,22)

InChIKey:

GXNFWDRMXAHNFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2
ACDLabs 12.01	O=C2c3cccc(OC)c3C=C(c1ccc(cc1)CN(C)C)N2
CACTVS 3.385	COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc3

Name:

3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one

ChEMBL:

CHEMBL3764757

ZINC:

ZINC000263620488

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).