BioLiP

PDB

BioLiP

PDB CCD ID:

X3E

Number of entries in BioLiP:

Chemical formula:

C6 H12 O4

InChI:

InChI=1S/C6H12O4/c1-4-3-6(7,8)10-5(2)9-4/h4-5,7-8H,3H2,1-2H3/t4-,5+/m1/s1

InChIKey:

LLPWZEAIWVWWNV-UHNVWZDZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC(OC(O1)C)(O)O
CACTVS 3.385	C[CH]1CC(O)(O)O[CH](C)O1
CACTVS 3.385	C[C@@H]1CC(O)(O)O[C@@H](C)O1
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(O[C@H](O1)C)(O)O

Name:

(2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol

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).