BioLiP

PDB

BioLiP

PDB CCD ID:

8EX

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O12 S2

InChI:

InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8-/m1/s1

InChIKey:

KWDXXNWKTRGMDM-UIAUGNHASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OS(=O)(=O)O)O
CACTVS 3.385	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O
OpenEye OEToolkits 2.0.6	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O)O
CACTVS 3.385	CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O

Name:

2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose;
[(2R,3R,4R,5R,6R)-5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate;
N-acetyl-4-sulfo-6-sulfo-beta-D-galactopyranose;
2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactose;
2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactose;
2-acetamido-2-deoxy-4,6-di-O-sulfo-galactose

ZINC:

ZINC000012494419

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).