BioLiP

PDB

BioLiP

PDB CCD ID:

3PK

Number of entries in BioLiP:

Chemical formula:

C14 H26 O4

InChI:

InChI=1S/C14H26O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1

InChIKey:

XIGVTLHUQMMWJT-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCC(=O)O[CH](C)COC(=O)CCCC
CACTVS 3.370 OpenEye OEToolkits 1.7.0	CCCCCC(=O)O[C@@H](C)COC(=O)CCCC
ACDLabs 12.01	O=C(OC(C)COC(=O)CCCC)CCCCC
OpenEye OEToolkits 1.7.0	CCCCCC(=O)OC(C)COC(=O)CCCC

Name:

(2S)-1-(pentanoyloxy)propan-2-yl hexanoate

ZINC:

ZINC000095921215

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).