BioLiP

PDB

BioLiP

PDB CCD ID:

0OU

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl2 N3 O

InChI:

InChI=1S/C19H19Cl2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)

InChIKey:

DOYVWGPTNKAQGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Clc1cc(Cl)cc(CNCCCNC2=CC(=O)c3ccccc3N2)c1
ACDLabs 12.01	Clc1cc(cc(Cl)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3cc(cc(c3)Cl)Cl

Name:

2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one

ChEMBL:

CHEMBL161663

ZINC:

ZINC000013487759

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).