BioLiP

PDB

BioLiP

PDB CCD ID:

HKM

Number of entries in BioLiP:

Chemical formula:

C16 H12 N4 O S

InChI:

InChI=1S/C16H12N4OS/c1-11-10-22-16(19-11)20-15-14(7-4-8-18-15)21-13-6-3-2-5-12(13)9-17/h2-8,10H,1H3,(H,18,19,20)

InChIKey:

KPJJEXKLZAXHEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1
OpenEye OEToolkits 2.0.6	Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N
ACDLabs 12.01	c1cc(c(C#N)cc1)Oc2cccnc2Nc3nc(C)cs3

Name:

2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile

ChEMBL:

CHEMBL4648916

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).