BioLiP

PDB

BioLiP

PDB CCD ID:

2WD

Number of entries in BioLiP:

Chemical formula:

C14 H30 O5

InChI:

InChI=1S/C14H30O5/c1-3-5-7-9-13(16)18-11-12(10-15)19-14(17)8-6-4-2/h12-17H,3-11H2,1-2H3/t12-,13+,14+/m0/s1

InChIKey:

GKBWBGWQSQJUDA-BFHYXJOUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCC[CH](O)OC[CH](CO)O[CH](O)CCCC
OpenEye OEToolkits 1.7.6	CCCCC[C@H](O)OC[C@H](CO)O[C@H](CCCC)O
ACDLabs 12.01	OC(OC(COC(O)CCCCC)CO)CCCC
OpenEye OEToolkits 1.7.6	CCCCCC(O)OCC(CO)OC(CCCC)O
CACTVS 3.385	CCCCC[C@H](O)OC[C@H](CO)O[C@@H](O)CCCC

Name:

(1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol

ZINC:

ZINC000098208336

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).