Chemical Components in the PDB

pdbe.org/chem
spacer

4H0 : Summary

Code

4H0

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
OpenEye OEToolkits 1.7.6 3-azanyl-4-oxidanylidene-5-[2,3,5,6-tetrakis(fluoranyl)phenoxy]pentanoic acid

Formula

C11 H9 F4 N O4

Formal charge

0

Molecular weight

295.187 Da

SMILES

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

IUPAC 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

IUPAC InChI key

JCOKYDOKWNICJE-LURJTMIESA-N
4H0

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-13

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned