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- ChemComp-AT1: (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: AT1
NameName: (S)-2-amino-3-(5-tert-butyl-3-(phosphonomethoxy)-4-isoxazolyl)propionic acid

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Chemical information

Composition
Formula: C11H19N2O7P / Number of atoms: 40 / Formula weight: 322.252 / Formal charge: 0
Others

1n0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AT1 / Model coordinates PDB-ID: 1N0T
History
Create componentDec 3, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / SureChEMBL / ZINC / 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 10.04O=P(O)(O)COc1noc(c1CC(C(=O)O)N)C(C)(C)C
CACTVS 3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1

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InChIKey

InChI 1.03AGSOOCUNMTYPSE-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[5-tert-butyl-3-(phosphonomethoxy)isoxazol-4-yl]-L-alanine
OpenEye OEToolkits 1.5.0(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid

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PDB entries

Showing all 2 items

PDB-1n0t:
X-ray structure of the GluR2 ligand-binding core (S1S2J) in complex with the antagonist (S)-ATPO at 2.1 A resolution.

PDB-1vso:
Crystal Structure of the Ligand-Binding Core of iGluR5 in Complex With the Antagonist (S)-ATPO at 1.85 A resolution

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