SEQ2FUN

BioLiP

PDB CCD ID: JZR
Number of entries in BioLiP: 33
Chemical formula: C12 H24 O6
InChI: InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
InChIKey: JVAZJLFFSJARQM-RMPHRYRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 1.7.0CCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.352CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CACTVS 3.352CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
Name:hexyl beta-D-glucopyranoside;
hexyl beta-D-glucoside;
hexyl D-glucoside;
hexyl glucoside
ZINC: ZINC000004521560
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).