BioLiP

PDB

BioLiP

PDB CCD ID:

KVQ

Number of entries in BioLiP:

Chemical formula:

C15 H17 N O5 S

InChI:

InChI=1S/C15H17NO5S/c17-6-10-11(18)12(19)13(20)14(21-10)9-7-22-15(16-9)8-4-2-1-3-5-8/h1-5,7,10-14,17-20H,6H2/t10-,11-,12+,13-,14+/m1/s1

InChIKey:

PFYRBHFULSKLRW-RGDJUOJXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nc(cs2)C3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nc(cs2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3ccccc3
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccccc3

Name:

(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol

ChEMBL:

CHEMBL4642474

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).