BioLiP

PDB

BioLiP

PDB CCD ID:

BHN

Number of entries in BioLiP:

Chemical formula:

C20 H24 N2 O6

InChI:

InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)

InChIKey:

GRUVVLWKPGIYEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)CN(CCN(Cc2ccccc2O)CC(=O)O)CC(=O)O)O
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)C[N@@](CC[N@](Cc2ccccc2O)CC(=O)O)CC(=O)O)O
CACTVS 3.370	OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2O
ACDLabs 12.01	O=C(O)CN(Cc1ccccc1O)CCN(Cc2ccccc2O)CC(=O)O

Name:

2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid;
N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid

ChEMBL:

CHEMBL282254

ZINC:

ZINC000019368612

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).