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BioLiP

PDB CCD ID: O0B
Number of entries in BioLiP: 0
Chemical formula: C6 H10 F3 N O2
InChI: InChI=1S/C6H10F3NO2/c1-3(2-6(7,8)9)4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3-,4-/m0/s1
InChIKey: IISHLMOFSAYIEX-IMJSIDKUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CC(F)(F)F)C(C(=O)O)N
OpenEye OEToolkits 2.0.7C[C@@H](CC(F)(F)F)[C@@H](C(=O)O)N
CACTVS 3.385C[CH](CC(F)(F)F)[CH](N)C(O)=O
CACTVS 3.385C[C@@H](CC(F)(F)F)[C@H](N)C(O)=O
Name:(2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal
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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