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BioLiP

PDB CCD ID: TLE
Number of entries in BioLiP: 2
Chemical formula: C12 H16 O2 S
InChI: InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m1/s1
InChIKey: JXKINNHBIPAUJR-ABZNLYFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1=C(C(SC1=O)(C)C=C(C)C=C)O
ACDLabs 12.01O=C1SC(/C=C(/C=C)C)(C(O)=C1CC)C
CACTVS 3.385CCC1=C(O)[C](C)(SC1=O)C=C(C)C=C
OpenEye OEToolkits 1.7.6CCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
CACTVS 3.385CCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C
Name:(5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
ChEMBL: CHEMBL4546066
ZINC: ZINC000095921192
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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