BioLiP

PDB

BioLiP

PDB CCD ID:

8BH

Number of entries in BioLiP:

Chemical formula:

C15 H10 N6

InChI:

InChI=1S/C15H10N6/c16-6-9(14-12(7-17)15(18)21-20-14)5-10-8-19-13-4-2-1-3-11(10)13/h1-5,8,19H,(H3,18,20,21)/b9-5+

InChIKey:

OJMXHLJIMZMFGX-WEVVVXLNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)/C=C(\C#N)/c3c(c([nH]n3)N)C#N
CACTVS 3.385	Nc1[nH]nc(C(=Cc2c[nH]c3ccccc23)C#N)c1C#N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)C=C(C#N)c3c(c([nH]n3)N)C#N
CACTVS 3.385	Nc1[nH]nc(C(=C/c2c[nH]c3ccccc23)/C#N)c1C#N

Name:

5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile;
Tyrphostin AG 1112

ChEMBL:

CHEMBL65827

ZINC:

ZINC000012352657

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).