BioLiP

PDB

BioLiP

PDB CCD ID:

EDT

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 O8

InChI:

InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

InChIKey:

KCXVZYZYPLLWCC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.341	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

Name:

{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID

ChEMBL:

CHEMBL858

DrugBank:

DB00974

ZINC:

ZINC000019364242

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).