BioLiP

PDB

BioLiP

PDB CCD ID:

ZGF

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl N O3

InChI:

InChI=1S/C9H8ClNO3/c1-5(12)11-7-3-9-8(2-6(7)10)13-4-14-9/h2-3H,4H2,1H3,(H,11,12)

InChIKey:

WITYEMPIFDFQAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1cc2c(cc1Cl)OCO2
ACDLabs 12.01 CACTVS 3.385	CC(=O)Nc1cc2OCOc2cc1Cl

Name:

N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide

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).