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- ChemComp-CE2: 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE -

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Basic information

EntryDatabase: PDB chemical components / ID: CE2
NameName: 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

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Chemical information

Composition
Formula: C10H15N2O4 / Number of atoms: 31 / Formula weight: 227.237 / Formal charge: -1
Others

1nnk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CE2 / Model coordinates PDB-ID: 1NNK
History
Create componentJan 24, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)[O-])C[C@@H](C(=O)[O-])[NH3+]

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03PIXJURSCCVBKRF-LURJTMIESA-M

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-1nnk:
X-ray structure of the GluR2 ligand-binding core (S1S2J) in complex with (S)-ATPA at 1.85 A resolution. Crystallization with zinc ions.

PDB-1nnp:
X-ray structure of the GluR2 ligand-binding core (S1S2J) in complex with (S)-ATPA at 1.9 A resolution. Crystallization without zinc ions.

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