BioLiP

PDB

BioLiP

PDB CCD ID:

TLJ

Number of entries in BioLiP:

Chemical formula:

C13 H18 O2 S

InChI:

InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,14H,2,5,7H2,1,3-4H3/b9-8+/t13-/m1/s1

InChIKey:

FWXFBNQENPGUSS-MMQHEFTJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC1=C(O)[C](C)(SC1=O)C=C(C)C=C
OpenEye OEToolkits 1.7.6	CCCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
CACTVS 3.385	CCCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C
ACDLabs 12.01	O=C1SC(/C=C(/C=C)C)(C(O)=C1CCC)C
OpenEye OEToolkits 1.7.6	CCCC1=C(C(SC1=O)(C)C=C(C)C=C)O

Name:

(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one

ChEMBL:

CHEMBL4437030

ZINC:

ZINC000095921208

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).