BioLiP

PDB

BioLiP

PDB CCD ID:

VHQ

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl N4 O

InChI:

InChI=1S/C16H11ClN4O/c1-21-14-4-3-11(8-10(14)2-5-15(21)22)20-13-6-7-19-16(17)12(13)9-18/h2-8H,1H3,(H,19,20)

InChIKey:

LTKFHNPECDMZIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl

Name:

2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile

ChEMBL:

CHEMBL5084602

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).