BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1E

Number of entries in BioLiP:

Chemical formula:

C19 H20 N6 O

InChI:

InChI=1S/C19H20N6O/c1-12(2)25-11-21-23-18(25)16-7-4-8-17(22-16)24-10-15-13(9-20)5-3-6-14(15)19(24)26/h3-8,11-12H,9-10,20H2,1-2H3

InChIKey:

BSNVVHMZMJKTCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)CN
CACTVS 3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4C3=O
ACDLabs 12.01	CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cccc2CN)C1=O

Name:

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

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).