BioLiP

PDB

BioLiP

PDB CCD ID:

U7F

Number of entries in BioLiP:

Chemical formula:

C13 H17 F3 N O4 P

InChI:

InChI=1S/C13H17F3NO4P/c1-8(2)7-11(22(19,20)21)12(18)17-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m1/s1

InChIKey:

ORECNCXKBPLBGJ-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)Nc1ccc(cc1)C(F)(F)F)P(=O)(O)O
OpenEye OEToolkits 2.0.7	CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)P(=O)(O)O
CACTVS 3.385	CC(C)C[CH](C(=O)Nc1ccc(cc1)C(F)(F)F)[P](O)(O)=O

Name:

[(2~{R})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid

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).