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BioLiP Library

PDB CCD ID: TL6
Number of entries in BioLiP: 3
Chemical formula: C10 H12 O2 S
InChI: InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1
InChIKey: TXGVAQMIEXZDPM-BRAIEQGRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=C(O)[C@](C)(SC1=O)\C=C\C=C
ACDLabs 10.04O=C1SC(/C=C/C=C)(C(O)=C1C)C
OpenEye OEToolkits 1.5.0CC1=C(C(SC1=O)(C)C=CC=C)O
CACTVS 3.341CC1=C(O)[C](C)(SC1=O)C=CC=C
OpenEye OEToolkits 1.5.0CC1=C([C@@](SC1=O)(C)\C=C\C=C)O
Name:(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE
DrugBank: DB08628
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)(download the PDF file).
  • 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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