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BioLiP

PDB CCD ID: TKI
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1nc(nc(n1)N(C)CC(=O)O)CC
CACTVS 3.385CCc1nc(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, Peter L 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).

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