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BioLiP

PDB CCD ID: 0Z2
Number of entries in BioLiP: 1
Chemical formula: C18 H21 F6 N3 O3
InChI: InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1
InChIKey: COFHEZKAONGFAP-GWCFXTLKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F
CACTVS 3.341CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F
CACTVS 3.341CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F
ACDLabs 10.04O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C
Name:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide;
TFLA
ZINC: ZINC000033360209
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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