BioLiP

PDB

BioLiP

PDB CCD ID:

LW2

Number of entries in BioLiP:

Chemical formula:

C8 H10 O3 S

InChI:

InChI=1S/C8H10O3S/c1-5(9)7(10)8(11)6-3-2-4-12-6/h2-4,7-8,10-11H,1H3/t7-,8-/m1/s1

InChIKey:

IGRSBLNSJJCYEW-HTQZYQBOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C(C(c1sccc1)O)O)=O
CACTVS 3.385	CC(=O)[C@@H](O)[C@H](O)c1sccc1
OpenEye OEToolkits 2.0.6	CC(=O)C(C(c1cccs1)O)O
OpenEye OEToolkits 2.0.6	CC(=O)[C@H]([C@@H](c1cccs1)O)O
CACTVS 3.385	CC(=O)[CH](O)[CH](O)c1sccc1

Name:

(3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one

ZINC:

ZINC000209871790

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).