BioLiP

PDB

BioLiP

PDB CCD ID:

A1ILE

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O3

InChI:

InChI=1S/C9H15N3O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H2,1-3H3

InChIKey:

OAQRIDXOGCNRLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CN(CN(C1)C(C)=O)C(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)N1CN(CN(C1)C(=O)C)C(=O)C

Name:

1-(3,5-diethanoyl-1,3,5-triazinan-1-yl)ethanone

ChEMBL:

CHEMBL1704464

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).