BioLiP

PDB

BioLiP

PDB CCD ID:

ILL

Number of entries in BioLiP:

Chemical formula:

C10 H9 Cl N2 O

InChI:

InChI=1S/C10H9ClN2O/c11-7-1-2-9-8(4-7)6(5-12)3-10(14)13-9/h1-4H,5,12H2,(H,13,14)

InChIKey:

MBZOVDFWTCQUTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc2ccc1c(C(=CC(=O)N1)CN)c2
CACTVS 3.385	NCC1=CC(=O)Nc2ccc(Cl)cc12
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cl)C(=CC(=O)N2)CN

Name:

4-(aminomethyl)-6-chloroquinolin-2(1H)-one

ZINC:

ZINC000082640851

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).