BioLiP

PDB

BioLiP

PDB CCD ID:

4H0

Number of entries in BioLiP:

Chemical formula:

C11 H9 F4 N O4

InChI:

InChI=1S/C11H9F4NO4/c12-4-1-5(13)10(15)11(9(4)14)20-3-7(17)6(16)2-8(18)19/h1,6H,2-3,16H2,(H,18,19)/t6-/m0/s1

InChIKey:

JCOKYDOKWNICJE-LURJTMIESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CC(C(=O)COc1c(F)c(F)cc(F)c1F)N
CACTVS 3.370	N[CH](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F
CACTVS 3.370	N[C@@H](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F
OpenEye OEToolkits 1.7.6	c1c(c(c(c(c1F)F)OCC(=O)C(CC(=O)O)N)F)F

Name:

(3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

ZINC:

ZINC000098208487

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).