BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8K

Number of entries in BioLiP:

Chemical formula:

C15 H13 N5 O

InChI:

InChI=1S/C15H13N5O/c21-15(13-6-17-8-14-12(13)7-18-20-14)19-11-2-1-9-4-16-5-10(9)3-11/h1-3,6-8,16H,4-5H2,(H,18,20)(H,19,21)

InChIKey:

FSWBAJPFWVZQJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1cc2CNCc2cc1)c1cncc2[NH]ncc12
CACTVS 3.385	O=C(Nc1ccc2CNCc2c1)c3cncc4[nH]ncc34
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(=O)c3cncc4c3cn[nH]4)CNC2

Name:

N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrazolo[3,4-c]pyridine-4-carboxamide

ChEMBL:

CHEMBL5605387

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).