BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1D

Number of entries in BioLiP:

Chemical formula:

C12 H18 Cl3 N3 O3

InChI:

InChI=1S/C12H18Cl3N3O3/c13-7-10(19)16-1-2-17(11(20)8-14)5-6-18(4-3-16)12(21)9-15/h1-9H2

InChIKey:

VITRFBWOHICMMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)N1CCN(CCN(CC1)C(=O)CCl)C(=O)CCl
OpenEye OEToolkits 2.0.7	C1CN(CCN(CCN1C(=O)CCl)C(=O)CCl)C(=O)CCl

Name:

1-[4,7-bis(2-chloranylethanoyl)-1,4,7-triazonan-1-yl]-2-chloranyl-ethanone

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).