BioLiP

PDB

BioLiP

PDB CCD ID:

LJY

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N3 O2

InChI:

InChI=1S/C18H14ClN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)

InChIKey:

DHTDEOJRSYUVPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)Cl
CACTVS 3.385	COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N
ACDLabs 12.01	COc3c(ccc(NCC=2C(Nc1ccc(Cl)cc1C=2)=O)c3)C#N

Name:

4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile

ChEMBL:

CHEMBL4440107

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).