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BioLiP

PDB CCD ID: 4KM
Number of entries in BioLiP: 2
Chemical formula: C22 H24 F3 N O4
InChI: InChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3
InChIKey: YZWZMPWHXSZLBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2CC(=O)N(C)c1ccc(cc1)OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F
Name:tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
ChEMBL: CHEMBL3609362
ZINC: ZINC000263621321
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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