BioLiP

PDB

BioLiP

PDB CCD ID:

TLG

Number of entries in BioLiP:

Chemical formula:

C12 H14 O3 S

InChI:

InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,14H,1H2,2-4H3/b7-6-/t12-/m1/s1

InChIKey:

UBMUOEDBRIIXFH-ZHRWSRJISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C=C
CACTVS 3.385	CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C=C
OpenEye OEToolkits 1.7.6	CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C
CACTVS 3.385	CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C
ACDLabs 12.01	O=C1SC(\C=C(/C=C)C)(C(O)=C1C(=O)C)C

Name:

(5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one

ZINC:

ZINC000103558176

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).