BioLiP

PDB

BioLiP

PDB CCD ID:

HSH

Number of entries in BioLiP:

Chemical formula:

C14 H28 O6

InChI:

InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1

InChIKey:

HEGSGKPQLMEBJL-MBJXGIAVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
OpenEye OEToolkits 1.6.1	CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
CACTVS 3.352	CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
CACTVS 3.352	CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO

Name:

octyl beta-D-galactopyranoside;
octyl beta-D-galactoside;
octyl D-galactoside;
octyl galactoside

ChEMBL:

CHEMBL1222151

DrugBank:

DB07924

ZINC:

ZINC000053683291

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).