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BioLiP

PDB CCD ID: BHE
Number of entries in BioLiP: 18
Chemical formula: C20 H38 O10
InChI: InChI=1S/C20H38O10/c1-3-4-5-6-7-8-9-27-20-18(16(25)14(23)12(10-21)29-20)30-19-17(26)15(24)13(22)11(2)28-19/h11-26H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20+/m0/s1
InChIKey: GTTDTLMUWQMDNA-ARNYJBIMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O
ACDLabs 10.04O(CCCCCCCC)C2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)O)O)O
CACTVS 3.341CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O
Name:octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside;
H-antigen acceptor;
alpha-L-Fucp-(1,2)-Beta-D-Galp-O(CH2)7CH3
ZINC: ZINC000058661122
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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