BioLiP

PDB

BioLiP

PDB CCD ID:

97C

Number of entries in BioLiP:

Chemical formula:

C13 H26 O4

InChI:

InChI=1S/C13H26O4/c1-3-5-8-13(15)17-11-10-16-9-6-7-12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m1/s1

InChIKey:

YLPZLGOYSCHQFQ-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC(=O)OCCOCCC[C@@H](CC)O
CACTVS 3.385	CCCCC(=O)OCCOCCC[C@H](O)CC
ACDLabs 12.01	O=C(OCCOCCCC(O)CC)CCCC
OpenEye OEToolkits 2.0.7	CCCCC(=O)OCCOCCCC(CC)O
CACTVS 3.385	CCCCC(=O)OCCOCCC[CH](O)CC

Name:

2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate

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).