BioLiP

PDB

BioLiP

PDB CCD ID:

0RE

Number of entries in BioLiP:

Chemical formula:

C6 H14 O2

InChI:

InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m0/s1

InChIKey:

FHKSXSQHXQEMOK-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCC(CO)O
OpenEye OEToolkits 1.7.6	CCCC[C@@H](CO)O
CACTVS 3.370	CCCC[CH](O)CO
CACTVS 3.370	CCCC[C@H](O)CO
ACDLabs 12.01	OCC(O)CCCC

Name:

(2S)-hexane-1,2-diol

ZINC:

ZINC000002539390

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).