BioLiP

PDB

BioLiP

PDB CCD ID:

DYD

Number of entries in BioLiP:

Chemical formula:

C6 H14 O2

InChI:

InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1

InChIKey:

OHMBHFSEKCCCBW-WDSKDSINSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](O)CC[C@H](C)O
CACTVS 3.385	C[CH](O)CC[CH](C)O
ACDLabs 12.01 OpenEye OEToolkits 2.0.6	CC(CCC(C)O)O
OpenEye OEToolkits 2.0.6	C[C@@H](CC[C@H](C)O)O

Name:

(2S,5S)-hexane-2,5-diol

ZINC:

ZINC000000388717

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).