BioLiP

PDB

BioLiP

PDB CCD ID:

LJV

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl N4 O

InChI:

InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)

InChIKey:

BPIFALCAPCGTGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc2ccc1NC(=O)C(=Cc1c2)CNc3nc(C)c(cc3)C#N
OpenEye OEToolkits 2.0.7	Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N
CACTVS 3.385	Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N

Name:

6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile

ChEMBL:

CHEMBL4472519

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).