BioLiP

PDB

BioLiP

PDB CCD ID:

6JA

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O3 Se

InChI:

InChI=1S/C9H11N3O3Se/c1-2-9(3-4-16-5-10)6(13)11-8(15)12-7(9)14/h2-4H2,1H3,(H2,11,12,13,14,15)

InChIKey:

LFTCFIKEJOPJTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CCC1(C(=O)NC(=O)NC1=O)CC[Se]C#N
CACTVS 3.385	CCC1(CC[Se]C#N)C(=O)NC(=O)NC1=O

Name:

2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate

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).