BioLiP

PDB

BioLiP

PDB CCD ID:

U9D

Number of entries in BioLiP:

Chemical formula:

C9 H18 O5

InChI:

InChI=1S/C9H18O5/c1-11-5-6-4-7(12-2)8(13-3)9(10)14-6/h6-10H,4-5H2,1-3H3/t6-,7-,8+,9?/m0/s1

InChIKey:

VGIKFUPOZBZSKX-VTBDLZGYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCC1CC(C(C(O1)O)OC)OC
OpenEye OEToolkits 2.0.7	COC[C@@H]1C[C@@H]([C@H](C(O1)O)OC)OC
CACTVS 3.385	COC[C@@H]1C[C@H](OC)[C@@H](OC)[C@@H](O)O1
CACTVS 3.385	COC[CH]1C[CH](OC)[CH](OC)[CH](O)O1
ACDLabs 12.01	C1C(OC(C(C1OC)OC)O)COC

Name:

4-deoxy-2,3,6-tri-O-methyl-alpha-D-xylo-hexopyranose

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).