BioLiP

PDB

BioLiP

PDB CCD ID:

M6X

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O6

InChI:

InChI=1S/C19H20N2O6/c22-19(20-23)5-6-21(9-13-1-3-15-17(7-13)26-11-24-15)10-14-2-4-16-18(8-14)27-12-25-16/h1-4,7-8,23H,5-6,9-12H2,(H,20,22)

InChIKey:

BSWWAZYKBXDQTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CN(CCC(=O)NO)Cc3ccc4c(c3)OCO4)OCO2
ACDLabs 12.01	ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1

Name:

N~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide

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).