BioLiP

PDB

BioLiP

PDB CCD ID:

LBL

Number of entries in BioLiP:

Chemical formula:

C12 H22 O11

InChI:

InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1

InChIKey:

DKXNBNKWCZZMJT-JVCRWLNRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C=O
OpenEye OEToolkits 2.0.7	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O
OpenEye OEToolkits 2.0.7	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
CACTVS 3.385	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

Name:

(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal;
4-O-beta-D-Galactopyranosyl-D-glucose

ZINC:

ZINC000100045818

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).