BioLiP

PDB

BioLiP

PDB CCD ID:

A1I4O

Number of entries in BioLiP:

Chemical formula:

C9 H18 Cl3 N3 O6 S3

InChI:

InChI=1S/C9H18Cl3N3O6S3/c10-1-4-22(16,17)13-7-14(23(18,19)5-2-11)9-15(8-13)24(20,21)6-3-12/h1-9H2

InChIKey:

DTLIXTBIDBNPLF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC[S](=O)(=O)N1CN(CN(C1)[S](=O)(=O)CCCl)[S](=O)(=O)CCCl
OpenEye OEToolkits 2.0.7	C1N(CN(CN1S(=O)(=O)CCCl)S(=O)(=O)CCCl)S(=O)(=O)CCCl

Name:

1,3,5-tris(2-chloroethylsulfonyl)-1,3,5-triazinane

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).