BioLiP

PDB

BioLiP

PDB CCD ID:

4PW

Number of entries in BioLiP:

Chemical formula:

C6 H10 O5

InChI:

InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1

InChIKey:

TWNIBLMWSKIRAT-VFUOTHLCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1O
OpenEye OEToolkits 1.9.2	C1C2C(C(C(C(O1)O2)O)O)O
OpenEye OEToolkits 1.9.2	C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O
ACDLabs 12.01	OC1C(C2OC(C1O)OC2)O
CACTVS 3.385	O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1O

Name:

Levoglucosan;
(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

ChEMBL:

CHEMBL3138649

ZINC:

ZINC000003881595

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).