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BioLiP

PDB CCD ID: ULG
Number of entries in BioLiP: 1
Chemical formula: C16 H11 F5 O2
InChI: InChI=1S/C16H11F5O2/c17-8-5-9(18)7-10(6-8)23-14-4-2-12(16(19,20)21)15-11(14)1-3-13(15)22/h2,4-7,13,22H,1,3H2/t13-/m1/s1
InChIKey: WYQNGHURDXWRST-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1C(F)(F)F)[C@@H](CC2)O)Oc3cc(cc(c3)F)F
CACTVS 3.385O[C@@H]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(c2c1C(O)CC2)Oc3cc(F)cc(c3)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1C(F)(F)F)C(CC2)O)Oc3cc(cc(c3)F)F
Name:(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-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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