Chemical Components in the PDB

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CE2 : Summary

Code

CE2

One-letter code

X

Molecule name

3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE

Synonyms

(S)-ATPA
(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZOL-4-YL)PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-ammonio-3-(5-tert-butyl-3-oxidoisoxazol-4-yl)propanoate
OpenEye OEToolkits 1.5.0 (2S)-2-azaniumyl-3-(5-tert-butyl-3-oxido-1,2-oxazol-4-yl)propanoate

Formula

C10 H15 N2 O4

Formal charge

-1

Molecular weight

227.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]c1noc(c1CC(C([O-])=O)[NH3+])C(C)(C)C
SMILES CACTVS 3.341 CC(C)(C)c1onc([O-])c1C[CH]([NH3+])C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1c(c(no1)[O-])CC(C(=O)[O-])[NH3+]
Canonical SMILES CACTVS 3.341 CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1c(c(no1)[O-])C[C@@H](C(=O)[O-])[NH3+]

IUPAC InChI

InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1

IUPAC InChI key

PIXJURSCCVBKRF-LURJTMIESA-M
CE2

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-24

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned