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BioLiP

PDB CCD ID: L7D
Number of entries in BioLiP: 2
Chemical formula: C20 H17 F7 O3 S
InChI: InChI=1S/C20H17F7O3S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(28,19(22,23)24)20(25,26)27/h3-10,28H,1-2,11-12H2
InChIKey: BANKSZZTXXTYRE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CCCC2)S(=O)(=O)c3ccc(cc3)F)C(C(F)(F)F)(C(F)(F)F)O
ACDLabs 12.01c3c(ccc(S(C1(CCCC1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)(=O)=O)c3)F
CACTVS 3.385OC(c1ccc(cc1)C2(CCCC2)[S](=O)(=O)c3ccc(F)cc3)(C(F)(F)F)C(F)(F)F
Name:1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
ChEMBL: CHEMBL4591380
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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