BioLiP

PDB

BioLiP

PDB CCD ID:

TL6

Number of entries in BioLiP:

Chemical formula:

C10 H12 O2 S

InChI:

InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1

InChIKey:

TXGVAQMIEXZDPM-BRAIEQGRSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC1=C(O)[C@](C)(SC1=O)\C=C\C=C
ACDLabs 10.04	O=C1SC(/C=C/C=C)(C(O)=C1C)C
OpenEye OEToolkits 1.5.0	CC1=C(C(SC1=O)(C)C=CC=C)O
CACTVS 3.341	CC1=C(O)[C](C)(SC1=O)C=CC=C
OpenEye OEToolkits 1.5.0	CC1=C([C@@](SC1=O)(C)\C=C\C=C)O

Name:

(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE

DrugBank:

DB08628

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).