BioLiP

PDB

BioLiP

PDB CCD ID:

HZB

Number of entries in BioLiP:

Chemical formula:

C11 H20 O9

InChI:

InChI=1S/C11H20O9/c12-3-1-5(8(16)9(17)6(3)14)20-11-10(18)7(15)4(13)2-19-11/h3-18H,1-2H2/t3-,4-,5-,6?,7+,8+,9+,10-,11+/m1/s1

InChIKey:

SGBDCDJBWZGHGQ-VBGDNJFTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1C(C(C(C(C1OC2C(C(C(CO2)O)O)O)O)O)O)O
CACTVS 3.385	O[CH]1CO[CH](O[CH]2C[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
CACTVS 3.385	O[C@@H]1CO[C@@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6	C1[C@H]([C@@H]([C@H](C([C@@H]1O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O

Name:

(1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol

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).