BioLiP

PDB

BioLiP

PDB CCD ID:

A1AU2

Number of entries in BioLiP:

Chemical formula:

C11 H20 O6

InChI:

InChI=1S/C11H20O6/c1-11(2)15-5-6-8(13)7(4-12)16-10(14-3)9(6)17-11/h6-10,12-13H,4-5H2,1-3H3/t6-,7+,8+,9+,10+/m0/s1

InChIKey:

MBUPHAFKMSRPTD-VAPHQMJDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(OC[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O1)OC)CO)O)C
CACTVS 3.385	CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]2COC(C)(C)O[C@@H]12
OpenEye OEToolkits 2.0.7	CC1(OCC2C(C(OC(C2O1)OC)CO)O)C
CACTVS 3.385	CO[CH]1O[CH](CO)[CH](O)[CH]2COC(C)(C)O[CH]12
ACDLabs 12.01	OC1C(OC(OC)C2OC(C)(C)OCC21)CO

Name:

(4aR,5S,6S,8R,8aS)-6-(hydroxymethyl)-8-methoxy-2,2-dimethylhexahydro-2H-pyrano[3,4-d][1,3]dioxin-5-ol

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).