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BioLiP

PDB CCD ID: SOG
Number of entries in BioLiP: 0
Chemical formula: C14 H28 O5 S
InChI: InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKey: CGVLVOOFCGWBCS-RGDJUOJXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
ACDLabs 10.04S(CCCCCCCC)C1OC(C(O)C(O)C1O)CO
CACTVS 3.341CCCCCCCCS[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
Name:octyl 1-thio-beta-D-glucopyranoside;
2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL;
1-S-OCTYL-BETA-D-THIOGLUCOSIDE;
octyl 1-thio-beta-D-glucoside;
octyl 1-thio-D-glucoside;
octyl 1-thio-glucoside
DrugBank: DB08558
ZINC: ZINC000006845558
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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