BioLiP

PDB

BioLiP

PDB CCD ID:

Q9Q

Number of entries in BioLiP:

Chemical formula:

C24 H37 N3 O9 S

InChI:

InChI=1S/C24H37N3O9S/c1-17-21(29)22(30)23(31)24(36-17)37-16-18-2-4-20(5-3-18)35-15-19-14-27(26-25-19)6-8-32-10-12-34-13-11-33-9-7-28/h2-5,14,17,21-24,28-31H,6-13,15-16H2,1H3/t17-,21+,22+,23-,24-/m0/s1

InChIKey:

YKPIHJOKBVPCNG-BQEPTVRSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O
CACTVS 3.385	C[CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	C[C@@H]1O[C@@H](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	CC1C(C(C(C(O1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O

Name:

4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside;
(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol

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).