BioLiP

PDB

BioLiP

PDB CCD ID:

JML

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O2

InChI:

InChI=1S/C19H17N3O2/c1-19(2)12-8-9-13-16(15(12)17(23)22-18(19)24)21-14(20-13)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,21)(H,22,23,24)

InChIKey:

UGKFKEYUQJUJCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccccc4)C
ACDLabs 12.01	O=C1NC(=O)C(C)(C)c2ccc3nc(Cc4ccccc4)[NH]c3c12
CACTVS 3.385	CC1(C)C(=O)NC(=O)c2c3[nH]c(Cc4ccccc4)nc3ccc12

Name:

2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione

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).