BioLiP

PDB

BioLiP

PDB CCD ID:

8GS

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5 O

InChI:

InChI=1S/C18H17N5O/c1-12(2)23-11-19-21-17(23)15-8-5-9-16(20-15)22-10-13-6-3-4-7-14(13)18(22)24/h3-9,11-12H,10H2,1-2H3

InChIKey:

NDBJFFCSTXBTFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4n(c(c3cccc(N2C(c1c(cccc1)C2)=O)n3)nn4)C(C)C
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O

Name:

2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one

ChEMBL:

CHEMBL3952214

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).