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BioLiP

PDB CCD ID: 0QN
Number of entries in BioLiP: 1
Chemical formula: C17 H19 F6 N3 O3
InChI: InChI=1S/C17H19F6N3O3/c1-8(2)12(26-15(29)17(21,22)23)14(28)24-9(3)13(27)25-11-6-4-10(5-7-11)16(18,19)20/h4-9,12H,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t9-,12-/m0/s1
InChIKey: XAJBYSREBDCYAJ-CABZTGNLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C
CACTVS 3.341CC(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@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F
Name:N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
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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