BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8V

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O

InChI:

InChI=1S/C17H16N4O/c1-21-10-15-14(3-2-4-16(15)20-21)17(22)19-13-6-5-11-8-18-9-12(11)7-13/h2-7,10,18H,8-9H2,1H3,(H,19,22)

InChIKey:

PKNKNNODUGYURN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc2c(cccc2C(=O)Nc3ccc4CNCc4c3)n1
ACDLabs 14.52	O=C(Nc1cc2CNCc2cc1)c1cccc2nn(C)cc12
OpenEye OEToolkits 3.1.0.0	Cn1cc2c(cccc2n1)C(=O)Nc3ccc4c(c3)CNC4

Name:

N-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-2H-indazole-4-carboxamide

ChEMBL:

CHEMBL5606315

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).