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BioLiP

PDB CCD ID: HFX
Number of entries in BioLiP: 2
Chemical formula: C9 H9 Cl O2 S2
InChI: InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1
InChIKey: PGSSJIDFZJTWLZ-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)c1sc(Cl)c2CCCC(=O)c12
CACTVS 3.385C[S@](=O)c1sc(Cl)c2CCCC(=O)c12
OpenEye OEToolkits 2.0.7CS(=O)c1c2c(c(s1)Cl)CCCC2=O
Name:1-chloranyl-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one
ZINC: ZINC000004351318
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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