BioLiP

PDB

BioLiP

PDB CCD ID:

14C

Number of entries in BioLiP:

Chemical formula:

C14 H9 Cl N2 O2

InChI:

InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3

InChIKey:

YDJMWNHJNJVVMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12
ACDLabs 10.04	Clc1nccc(c1)N3C(=O)c2cccc(c2C3=O)C
OpenEye OEToolkits 1.5.0	Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl

Name:

2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

ChEMBL:

CHEMBL1229651

DrugBank:

DB06860

ZINC:

ZINC000039047805

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).