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BioLiP

PDB CCD ID: TQY
Number of entries in BioLiP: 6
Chemical formula: C14 H26 O7
InChI: InChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19)21-9/h9,11-14,16-19H,2-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1
InChIKey: ZLDMSVMGGVMZGO-LPUQOGTASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385CCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OCC1C(C(C(C(O1)O)O)O)O
ACDLabs 12.01C(=O)(CCCCCCC)OCC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
Name:6-O-octanoyl-alpha-D-glucopyranose
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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