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BioLiP

PDB CCD ID: O5R
Number of entries in BioLiP: 1
Chemical formula: C26 H48 O14
InChI: InChI=1S/C26H48O14/c1-4-5-6-7-8-9-10-35-26-23(40-25-21(34)19(32)17(30)14(11-27)38-25)22(16(29)13(3)37-26)39-24-20(33)18(31)15(28)12(2)36-24/h12-34H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26-/m1/s1
InChIKey: OIDIMGBVRRENOK-VJYSWUEHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7CCCCCCCCOC1C(C(C(C(O1)C)O)OC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
CACTVS 3.385CCCCCCCCO[CH]1O[CH](C)[CH](O)[CH](O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7CCCCCCCCO[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
Name:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl-6-octoxy-3-oxidanyl-oxan-4-yl]oxy-6-methyl-oxane-3,4,5-triol
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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