BioLiP

PDB

BioLiP

PDB CCD ID:

HTG

Number of entries in BioLiP:

Chemical formula:

C13 H26 O5 S

InChI:

InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1

InChIKey:

HPEGNLMTTNTJSP-LBELIVKGSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCCCS[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341	CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04	S(CCCCCCC)C1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0	CCCCCCCSC1C(C(C(C(O1)CO)O)O)O
OpenEye OEToolkits 1.5.0	CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

Name:

heptyl 1-thio-beta-D-glucopyranoside;
HEPTYL 1-THIOHEXOPYRANOSIDE;
heptyl 1-thio-beta-D-glucoside;
heptyl 1-thio-D-glucoside;
heptyl 1-thio-glucoside

DrugBank:

DB04450

ZINC:

ZINC000016052385

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).