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BioLiP

PDB CCD ID: J35
Number of entries in BioLiP: 1
Chemical formula: C22 H24 F3 N O4
InChI: InChI=1S/C22H24F3NO4/c1-3-4-16(21(28)29)11-14-5-10-19(30-2)17(12-14)13-26-20(27)15-6-8-18(9-7-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1
InChIKey: BEXZWJKLLDXOCX-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O
CACTVS 3.370CCC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
CACTVS 3.370CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
ACDLabs 12.01FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CCC
OpenEye OEToolkits 1.7.6CCC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O
Name:(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
ZINC: ZINC000028652302
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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