BioLiP

PDB

BioLiP

PDB CCD ID:

TWA

Number of entries in BioLiP:

Chemical formula:

C6 H12 O15 S3

InChI:

InChI=1S/C6H12O15S3/c7-1-2-3(19-22(9,10)11)4(20-23(12,13)14)5(6(8)18-2)21-24(15,16)17/h2-8H,1H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t2-,3-,4-,5+,6-/m1/s1

InChIKey:

YDWSJQFKWHSLLK-DGPNFKTASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(C1OC(C(OS(O)(=O)=O)C(C1OS(O)(=O)=O)OS(=O)(=O)O)O)O
CACTVS 3.385	OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
OpenEye OEToolkits 2.0.7	C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
CACTVS 3.385	OC[C@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O

Name:

2,3,4-tri-O-sulfo-beta-D-altropyranose

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).