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BioLiP

PDB CCD ID: 4KQ
Number of entries in BioLiP: 1
Chemical formula: C27 H25 F3 O6
InChI: InChI=1S/C27H25F3O6/c1-26(2,3)36-25(34)23-19(10-13-21(24(23)33)27(28,29)30)15-35-20-11-8-18(9-12-20)17-6-4-16(5-7-17)14-22(31)32/h4-13,33H,14-15H2,1-3H3,(H,31,32)
InChIKey: XWHRMVBUKJEZFY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)c1c(ccc(c1O)C(F)(F)F)COc2ccc(cc2)c3ccc(cc3)CC(=O)O
CACTVS 3.385CC(C)(C)OC(=O)c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc3)C(F)(F)F
Name:2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid
ChEMBL: CHEMBL3609573
ZINC: ZINC000035802841
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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