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BioLiP

PDB CCD ID: ULS
Number of entries in BioLiP: 1
Chemical formula: C16 H10 F4 N2 O2
InChI: InChI=1S/C16H10F4N2O2/c17-9-3-8(6-21)4-10(5-9)24-13-7-22-15(16(18,19)20)14-11(13)1-2-12(14)23/h3-5,7,12,23H,1-2H2/t12-/m1/s1
InChIKey: QJVMUDSPENWIOV-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cc(cc1Oc2cnc(c3c2CCC3O)C(F)(F)F)F)C#N
OpenEye OEToolkits 2.0.7c1c(cc(cc1Oc2cnc(c3c2CC[C@H]3O)C(F)(F)F)F)C#N
CACTVS 3.385O[C@@H]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F
ACDLabs 12.01N#Cc1cc(cc(c1)Oc2cnc(c3c2CCC3O)C(F)(F)F)F
CACTVS 3.385O[CH]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F
Name:3-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile
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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