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BioLiP

PDB CCD ID: UYF
Number of entries in BioLiP: 1
Chemical formula: C14 H18 F2 O4 S2
InChI: InChI=1S/C14H18F2O4S2/c1-22(18,19)13-10-9(7-14(15,16)11(10)17)12(21-13)20-8-5-3-2-4-6-8/h8,11,17H,2-7H2,1H3/t11-/m0/s1
InChIKey: VVRLYNNVBDMZCH-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(c(s1)OC3CCCCC3)CC(C2O)(F)F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(c(s1)OC3CCCCC3)CC([C@H]2O)(F)F
CACTVS 3.385C[S](=O)(=O)c1sc(OC2CCCCC2)c3CC(F)(F)[CH](O)c13
CACTVS 3.385C[S](=O)(=O)c1sc(OC2CCCCC2)c3CC(F)(F)[C@@H](O)c13
Name:(4~{S})-1-cyclohexyloxy-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-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)(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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