BioLiP

PDB

BioLiP

PDB CCD ID:

9PM

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N4

InChI:

InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)

InChIKey:

KZMLSFIKJMMRRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3
OpenEye OEToolkits 2.0.6	c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N
CACTVS 3.385	Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1

Name:

4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile

ChEMBL:

CHEMBL4089246

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).