BioLiP

PDB

BioLiP

PDB CCD ID:

BJ1

Number of entries in BioLiP:

Chemical formula:

C10 H20 O10 S2

InChI:

InChI=1S/C10H20O10S2/c11-1-5(13)10(20-22(17,18)19)7(15)4-21-3-6(14)9(16)8(21)2-12/h5-16H,1-4H2/t5-,6+,7+,8+,9-,10+,21-/m0/s1

InChIKey:

RJAPJYRCCYZVIU-BZCOVLGNSA-N

SMILES:

Software	SMILES
CACTVS 3.352	OC[C@H](O)[C@@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 1.7.0	C1C(C(C([S+]1CC(C(C(CO)O)OS(=O)(=O)[O-])O)CO)O)O
OpenEye OEToolkits 1.7.0	C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@@H]([C@H](CO)O)OS(=O)(=O)[O-])O)CO)O)O
CACTVS 3.352	OC[CH](O)[CH](O[S]([O-])(=O)=O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO

Name:

(1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate

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).