BioLiP

PDB

BioLiP

PDB CCD ID:

O0B

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CC(F)(F)F)C(C(=O)O)N
OpenEye OEToolkits 2.0.7	C[C@@H](CC(F)(F)F)[C@@H](C(=O)O)N
CACTVS 3.385	C[CH](CC(F)(F)F)[CH](N)C(O)=O
CACTVS 3.385	C[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, Lydia 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).