SEQ2FUN

BioLiP

PDB CCD ID: NTK
Number of entries in BioLiP: 3
Chemical formula: C15 H26 O6
InChI: InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
InChIKey: UYXTWWCETRIEDR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Name:2,3-di(butanoyloxy)propyl butanoate
ChEMBL: CHEMBL118722
DrugBank: DB12709
ZINC: ZINC000003860906
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).