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- ChemComp-U1K: (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: U1K
NameName: (S)-2-amino-3-(3-hydroxy-5-tert-butylisothiazol-4-yl) proprionic acid
Synonyms: THIO-ATPA

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Chemical information

Composition
Formula: C10H16N2O3S / Number of atoms: 32 / Formula weight: 244.311 / Formal charge: 0
Others

2aix

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U1K / Model coordinates PDB-ID: 2AIX
History
Create componentAug 5, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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-]c1nsc(c1CC(C(=O)O)[NH3+])C(C)(C)C
CACTVS 3.341CC(C)(C)c1snc([O-])c1C[CH]([NH3+])C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(ns1)[O-])CC(C(=O)O)[NH3+]

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1snc([O-])c1C[C@H]([NH3+])C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(ns1)[O-])C[C@@H](C(=O)O)[NH3+]

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InChI

InChI 1.03InChI=1S/C10H16N2O3S/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)/t6-/m0/s1

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InChIKey

InChI 1.03FHWOAQCPEFTDOQ-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate
OpenEye OEToolkits 1.5.04-[(2S)-2-azaniumyl-3-hydroxy-3-oxo-propyl]-5-tert-butyl-1,2-thiazol-3-olate

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PDB entries

Showing all 1 items

PDB-2aix:
X-ray structure of the GLUR2 ligand-binding core (S1S2J) in complex with (s)-thio-atpa at 2.2 a resolution.

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