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BioLiP

PDB CCD ID: 30X
Number of entries in BioLiP: 2
Chemical formula: C15 H15 F6 N3 O
InChI: InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1
InChIKey: BEFAEFLFXOZVJY-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
CACTVS 3.341C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
ACDLabs 10.04O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
CACTVS 3.341C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
Name:N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
ZINC: ZINC000043020005
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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