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- ChemComp-MP9: 2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISOXAZOLYL]-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: MP9
NameName: 2-amino-3-[3-hydroxy-5-(2-benzyl-2H-5-tetrazolyl)-4-isoxazolyl]-propionic acid
Synonyms: 3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL]-L-ALANINE; 2-BN-TET-AMPA

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Chemical information

Composition
Formula: C14H14N6O4 / Number of atoms: 38 / Formula weight: 330.299 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MP9 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 13, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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=C(O)C(N)Cc1c(onc1O)c2nn(nn2)Cc3ccccc3
CACTVS 3.341N[CH](Cc1c(O)noc1c2nnn(Cc3ccccc3)n2)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cn2nc(nn2)c3c(c(no3)O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](Cc1c(O)noc1c2nnn(Cc3ccccc3)n2)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C14H14N6O4/c15-10(14(22)23)6-9-11(24-18-13(9)21)12-16-19-20(17-12)7-8-4-2-1-3-5-8/h1-5,10H,6-7,15H2,(H,18,21)(H,22,23)/t10-/m0/s1

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InChIKey

InChI 1.03ZNMNDDBPIVAUGG-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[5-(2-benzyl-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl]-L-alanine
OpenEye OEToolkits 1.5.0(2S)-2-amino-3-[3-hydroxy-5-[2-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-1,2-oxazol-4-yl]propanoic acid

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PDB entries

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PDB-2p2a:
X-ray structure of the GluR2 ligand binding core (S1S2J) in complex with 2-Bn-tet-AMPA at 2.26A resolution

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