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BioLiP

PDB CCD ID: 1KF
Number of entries in BioLiP: 2
Chemical formula: C25 H27 F3 N2 O3
InChI: InChI=1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKey: FMOPHFSPINWSOV-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(n1Cc2ccccc2OCCC[C@@H](C)CC(=O)O)c3ccc(cc3)C(F)(F)F
CACTVS 3.385C[C@H](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
CACTVS 3.385C[CH](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1cnc(n1Cc2ccccc2OCCCC(C)CC(=O)O)c3ccc(cc3)C(F)(F)F
Name:(3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
ChEMBL: CHEMBL5095171
DrugBank: DB16906
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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