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BioLiP

PDB CCD ID: B7G
Number of entries in BioLiP: 107
Chemical formula: C13 H26 O6
InChI: InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKey: NIDYWHLDTIVRJT-UJPOAAIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O(CCCCCCC)C1OC(C(O)C(O)C1O)CO
Name:heptyl beta-D-glucopyranoside;
HEPTYL-BETA-D-GLUCOPYRANOSIDE;
heptyl beta-D-glucoside;
heptyl D-glucoside;
heptyl glucoside
DrugBank: DB03338
ZINC: ZINC000048016017
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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