BioLiP

PDB

BioLiP

PDB CCD ID:

A1H6N

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O10

InChI:

InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)

InChIKey:

FTEDXVNDVHYDQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CN(CC(O)=O)c1ccccc1OCCOc2ccccc2N(CC(O)=O)CC(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc2ccccc2N(CC(=O)O)CC(=O)O

Name:

2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid;
BAPTA

ChEMBL:

CHEMBL1590868

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).