BioLiP

PDB

BioLiP

PDB CCD ID:

DS8

Number of entries in BioLiP:

Chemical formula:

C13 H24 O7

InChI:

InChI=1S/C13H24O7/c1-6-11(16)13(18)12(17)9(19-6)3-7-2-8(5-14)20-10(15)4-7/h6-18H,2-5H2,1H3/t6-,7+,8-,9-,10+,11+,12+,13+/m0/s1

InChIKey:

ROOQANRWEBNDFF-VBFQFBHJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1C(C(C(C(O1)CC2CC(OC(C2)O)CO)O)O)O
OpenEye OEToolkits 2.0.6	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C[C@H]2C[C@H](O[C@H](C2)O)CO)O)O)O
CACTVS 3.385	C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)C2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	C[C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](CO)C2)[C@@H](O)[C@H](O)[C@@H]1O

Name:

(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-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).