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BioLiP

PDB CCD ID: X3E
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(OC(O1)C)(O)O
CACTVS 3.385C[CH]1CC(O)(O)O[CH](C)O1
CACTVS 3.385C[C@@H]1CC(O)(O)O[C@@H](C)O1
OpenEye OEToolkits 2.0.7C[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, Peter L 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).

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