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BioLiP

PDB CCD ID: UY3
Number of entries in BioLiP: 1
Chemical formula: C15 H12 F4 O3 S2
InChI: InChI=1S/C15H12F4O3S2/c1-24(21,22)14-11-10(2-3-15(18,19)13(11)20)12(23-14)7-4-8(16)6-9(17)5-7/h4-6,13,20H,2-3H2,1H3/t13-/m0/s1
InChIKey: SSIWQCYLGHKCQZ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CCC([C@H]2O)(F)F
CACTVS 3.385C[S](=O)(=O)c1sc(c2CCC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3
CACTVS 3.385C[S](=O)(=O)c1sc(c2CCC(F)(F)[CH](O)c12)c3cc(F)cc(F)c3
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CCC(C2O)(F)F
Name:(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol
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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