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BioLiP

PDB CCD ID: UXU
Number of entries in BioLiP: 1
Chemical formula: C14 H10 F4 O3 S2
InChI: InChI=1S/C14H10F4O3S2/c1-23(20,21)13-10-9(5-14(17,18)12(10)19)11(22-13)6-2-7(15)4-8(16)3-6/h2-4,12,19H,5H2,1H3/t12-/m0/s1
InChIKey: UWHUYKGCGHNLEP-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1sc(c2CC(F)(F)[CH](O)c12)c3cc(F)cc(F)c3
CACTVS 3.385C[S](=O)(=O)c1sc(c2CC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC(C2O)(F)F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC([C@H]2O)(F)F
Name:(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol
ChEMBL: CHEMBL4639113
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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