BioLiP

PDB

BioLiP

PDB CCD ID:

DSK

Number of entries in BioLiP:

Chemical formula:

C12 H25 O9 S

InChI:

InChI=1S/C12H25O9S/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14/h5-21H,1-4H2/q+1/t5-,6+,7+,8+,9-,10+,11+,12+,22-/m0/s1

InChIKey:

JWOANRNVWBCYDC-RRTSSKPOSA-N

SMILES:

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

Name:

(2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium (non-preferred name)

ChEMBL:

CHEMBL1232371

ZINC:

ZINC000058638465

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).