BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8L

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O2

InChI:

InChI=1S/C16H16N4O2/c1-10(21)18-15-4-2-3-14(20-15)16(22)19-13-6-5-11-8-17-9-12(11)7-13/h2-7,17H,8-9H2,1H3,(H,19,22)(H,18,20,21)

InChIKey:

KQBMXRREZCCFEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(=O)Nc1cccc(n1)C(=O)Nc1ccc2CNCc2c1
CACTVS 3.385	CC(=O)Nc1cccc(n1)C(=O)Nc2ccc3CNCc3c2
OpenEye OEToolkits 3.1.0.0	CC(=O)Nc1cccc(n1)C(=O)Nc2ccc3c(c2)CNC3

Name:

6-acetamido-N-(2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carboxamide

ChEMBL:

CHEMBL5605786

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).