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BioLiP Library

PDB CCD ID: TL5
Number of entries in BioLiP: 3
Chemical formula: C12 H16 O2 S
InChI: InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1
InChIKey: FVTQYHVYLPKMOX-SJFBBLFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC=CC(=CC1(C(=C(C(=O)S1)C)O)C)C
CACTVS 3.341C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(=C1O)C
ACDLabs 10.04O=C1SC(/C=C(/C=C/C)C)(C(O)=C1C)C
OpenEye OEToolkits 1.5.0C\C=C\C(=C\[C@@]1(C(=C(C(=O)S1)C)O)C)\C
CACTVS 3.341CC=CC(C)=C[C]1(C)SC(=O)C(=C1O)C
Name:(5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE
DrugBank: DB08627
ZINC: ZINC000053160904
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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