BioLiP

PDB

BioLiP

PDB CCD ID:

A1B84

Number of entries in BioLiP:

Chemical formula:

C19 H16 N4

InChI:

InChI=1S/C19H16N4/c20-8-19(18-12-22-10-14-3-1-2-4-17(14)18)23-16-6-5-13-9-21-11-15(13)7-16/h1-7,10,12,19,21,23H,9,11H2/t19-/m0/s1

InChIKey:

PZWUNEFUBRWUPG-IBGZPJMESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	N#CC(Nc1ccc2CNCc2c1)c1cncc2ccccc21
CACTVS 3.385	N#C[CH](Nc1ccc2CNCc2c1)c3cncc4ccccc34
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2C(C#N)Nc3ccc4c(c3)CNC4
CACTVS 3.385	N#C[C@@H](Nc1ccc2CNCc2c1)c3cncc4ccccc34
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2[C@H](C#N)Nc3ccc4c(c3)CNC4

Name:

(2S)-[(2,3-dihydro-1H-isoindol-5-yl)amino](isoquinolin-4-yl)acetonitrile

ChEMBL:

CHEMBL5604760

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).