BioLiP

PDB

BioLiP

PDB CCD ID:

T2Y

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O3

InChI:

InChI=1S/C10H11NO3/c1-7(12)11-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3,(H,11,12)

InChIKey:

YFWYIWVJRPDXQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCc1ccc2c(c1)OCO2
ACDLabs 12.01	c2cc1c(OCO1)cc2CNC(C)=O
CACTVS 3.385	CC(=O)NCc1ccc2OCOc2c1

Name:

N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide

ZINC:

ZINC000001564847

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).