BioLiP

PDB

BioLiP

PDB CCD ID:

ZG9

Number of entries in BioLiP:

Chemical formula:

C14 H25 N O8

InChI:

InChI=1S/C14H25NO8/c1-8(16)15-11-13(18)12(17)10(7-19-2)23-14(11)22-6-9-5-20-3-4-21-9/h9-14,17-18H,3-7H2,1-2H3,(H,15,16)/t9-,10+,11+,12+,13+,14+/m0/s1

InChIKey:

OSYFGNJAUIHPSL-YHBOFVJASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2COCCO2)COC)O)O
CACTVS 3.385	COC[CH]1O[CH](OC[CH]2COCCO2)[CH](NC(C)=O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(C(C(OC1OCC2COCCO2)COC)O)O
CACTVS 3.385	COC[C@H]1O[C@@H](OC[C@@H]2COCCO2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
ACDLabs 12.01	CC(=O)NC1C(O)C(O)C(COC)OC1OCC1COCCO1

Name:

[(2S)-1,4-dioxan-2-yl]methyl 2-acetamido-2-deoxy-6-O-methyl-beta-D-glucopyranoside

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).