BioLiP

PDB

BioLiP

PDB CCD ID:

TKI

Number of entries in BioLiP:

Chemical formula:

C10 H16 N4 O2

InChI:

InChI=1S/C10H16N4O2/c1-4-7-11-8(5-2)13-10(12-7)14(3)6-9(15)16/h4-6H2,1-3H3,(H,15,16)

InChIKey:

DXBUHNIKXJEPIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1nc(nc(n1)N(C)CC(=O)O)CC
CACTVS 3.385	CCc1nc(CC)nc(n1)N(C)CC(O)=O

Name:

2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid;
2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)

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).