BioLiP

PDB

BioLiP

PDB CCD ID:

BHR

Number of entries in BioLiP:

Chemical formula:

C20 H24 N2 O7

InChI:

InChI=1S/C20H24N2O7/c23-16-6-2-1-4-14(16)10-21(12-18(25)26)8-9-22(13-19(27)28)11-15-5-3-7-17(24)20(15)29/h1-7,23-24,29H,8-13H2,(H,25,26)(H,27,28)

InChIKey:

PIRBWSIWJQHRSO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)C[N@@](CC[N@](Cc2cccc(c2O)O)CC(=O)O)CC(=O)O)O
ACDLabs 12.01	O=C(O)CN(Cc1cccc(O)c1O)CCN(Cc2ccccc2O)CC(=O)O
CACTVS 3.370	OC(=O)CN(CCN(CC(O)=O)Cc1cccc(O)c1O)Cc2ccccc2O
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O)O

Name:

2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid

ZINC:

ZINC000064746579

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).