BioLiP

PDB

BioLiP

PDB CCD ID:

A1I33

Number of entries in BioLiP:

Chemical formula:

C11 H9 Cl N2 O2

InChI:

InChI=1S/C11H9ClN2O2/c12-6-10(15)14-8-2-1-7-3-4-13-11(16)9(7)5-8/h1-5H,6H2,(H,13,16)(H,14,15)

InChIKey:

CNQKHKKYWFUYKT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)Nc1ccc2C=CNC(=O)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1NC(=O)CCl)C(=O)NC=C2

Name:

2-chloranyl-~{N}-(1-oxidanylidene-2~{H}-isoquinolin-7-yl)ethanamide

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).