BioLiP

PDB

BioLiP

PDB CCD ID:

X1G

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O3

InChI:

InChI=1S/C13H17NO3/c1-9(2)5-13(15)14-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3,(H,14,15)

InChIKey:

NWXRYDNKTVYDSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.7	CC(C)CC(=O)NCc1ccc2c(c1)OCO2
ACDLabs 12.01	c1cc(CNC(CC(C)C)=O)cc2c1OCO2

Name:

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

ZINC:

ZINC000000285400

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).