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BioLiP

PDB CCD ID: U9J
Number of entries in BioLiP: 1
Chemical formula: C8 H16 O7
InChI: InChI=1S/C8H16O7/c1-13-4-3(9)5(7(10)11)15-8(12)6(4)14-2/h3-12H,1-2H3/t3-,4-,5+,6+,8+/m0/s1
InChIKey: ABSMSNIBELWCOB-XLIHNKEPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@@H](O[C@H]([C@@H]1OC)O)C(O)O)O
CACTVS 3.385CO[C@H]1[C@H](O)O[C@@H](C(O)O)[C@@H](O)[C@@H]1OC
CACTVS 3.385CO[CH]1[CH](O)O[CH](C(O)O)[CH](O)[CH]1OC
OpenEye OEToolkits 2.0.7COC1C(C(OC(C1OC)O)C(O)O)O
ACDLabs 12.01OC1C(OC(C(C1OC)OC)O)C(O)O
Name:(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-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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