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BioLiP

PDB CCD ID: 5FS
Number of entries in BioLiP: 2
Chemical formula: C18 H16 O4 S
InChI: InChI=1S/C18H16O4S/c1-11-7-13(19)3-5-15(11)17-9-23(21,22)10-18(17)16-6-4-14(20)8-12(16)2/h3-10,19-20H,1-2H3
InChIKey: VCJJRUDBJHAKJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc3cc(c(C1=CS(C=C1c2c(C)cc(cc2)O)(=O)=O)cc3)C
CACTVS 3.385Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
OpenEye OEToolkits 2.0.4Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O
Name:3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione
ZINC: ZINC000584904942
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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