BioLiP

PDB

BioLiP

PDB CCD ID:

A1BO5

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2

InChI:

InChI=1S/C14H19N3O2/c1-11-4-2-5-12(10-11)17-8-3-7-16(14(17)19)9-6-13(15)18/h2,4-5,10H,3,6-9H2,1H3,(H2,15,18)

InChIKey:

SQAKFKXNPUIJIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(c1)N2CCCN(CCC(N)=O)C2=O
ACDLabs 14.52	Cc1cc(ccc1)N1CCCN(CCC(N)=O)C1=O
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)N2CCCN(C2=O)CCC(=O)N

Name:

3-[3-(3-methylphenyl)-2-oxo-1,3-diazinan-1-yl]propanamide

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).