BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9L

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl N5

InChI:

InChI=1S/C17H14ClN5/c18-12-4-14(15-9-21-23-16(15)5-12)17(6-19)22-13-2-1-10-7-20-8-11(10)3-13/h1-5,9,17,20,22H,7-8H2,(H,21,23)/t17-/m0/s1

InChIKey:

JYHIVSRGFWRCHH-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C#N
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(C#N)c3cc(cc4c3cn[nH]4)Cl)CNC2
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1N[C@@H](C#N)c3cc(cc4c3cn[nH]4)Cl)CNC2
ACDLabs 14.52	N#CC(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12
CACTVS 3.385	Clc1cc2[nH]ncc2c(c1)[CH](Nc3ccc4CNCc4c3)C#N

Name:

(2R)-(6-chloro-1H-indazol-4-yl)[(2,3-dihydro-1H-isoindol-5-yl)amino]acetonitrile

ChEMBL:

CHEMBL5604375

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).