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BioLiP

PDB CCD ID: TLG
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C=C
CACTVS 3.385CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C=C
OpenEye OEToolkits 1.7.6CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C
CACTVS 3.385CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C
ACDLabs 12.01O=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, 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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