BioLiP

PDB

BioLiP

PDB CCD ID:

SSD

Number of entries in BioLiP:

Chemical formula:

C9 H18 O9 S2

InChI:

InChI=1S/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6+,7+,8+,9-,19+/m0/s1

InChIKey:

NYHLFUZUGSMDBR-ITGKUZSGSA-L

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1[C@H]([C@@H]([C@H]([S@@+]1C[C@@H]([C@@H](CO)OS([O-])([O-])[O-])O)CO)O)O
CACTVS 3.341	OC[C@@H](O[S]([O-])([O-])[O-])[C@@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
ACDLabs 10.04	[O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1
OpenEye OEToolkits 1.5.0	C1C(C(C([S+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O
CACTVS 3.341	OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO

Name:

1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT;
DIASTEREOMER OF SALACINOL

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).