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BioLiP

PDB CCD ID: DA8
Number of entries in BioLiP: 15
Chemical formula: C20 H38 O9
InChI: InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1
InChIKey: FBVFDKBCZLMLQT-PPCMOIRNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.5.0CCCCCCCCOC1C(CC(C(O1)CO)O)OC2C(C(C(C(O2)C)O)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCO[C@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O
ACDLabs 10.04O(CCCCCCCC)C2OC(C(O)CC2OC1OC(C)C(O)C(O)C1O)CO
CACTVS 3.341CCCCCCCCO[CH]1O[CH](CO)[CH](O)C[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O
Name:octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside;
Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3
DrugBank: DB07633
ZINC: ZINC000053683113
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)(download the PDF file).
  • 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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