BioLiP

PDB

BioLiP

PDB CCD ID:

A1C21

Number of entries in BioLiP:

Chemical formula:

C22 H38 N6 O10

InChI:

InChI=1S/C22H38N6O10/c29-17(1-2-19(31)32)23-3-4-24-18(30)13-25-5-7-26(14-20(33)34)9-11-28(16-22(37)38)12-10-27(8-6-25)15-21(35)36/h1-16H2,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)

InChIKey:

PAUKHVCHLHGUBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)CCC(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CCN(CC1)CC(=O)O)CC(=O)O
CACTVS 3.385	OC(=O)CCC(=O)NCCNC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 3.1.0.0	C1CN(CCN(CCN(CCN1CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

Name:

4-oxo-4-[(2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}ethyl)amino]butanoic acid

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).