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BioLiP

PDB CCD ID: TLJ
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385CCCC1=C(O)[C](C)(SC1=O)C=C(C)C=C
OpenEye OEToolkits 1.7.6CCCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
CACTVS 3.385CCCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C
ACDLabs 12.01O=C1SC(/C=C(/C=C)C)(C(O)=C1CCC)C
OpenEye OEToolkits 1.7.6CCCC1=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, Peter L 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).

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