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- ChemComp-2QD: (4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QD
NameName: (4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid

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Chemical information

Composition
Formula: C9H16N2O5 / Number of atoms: 32 / Formula weight: 232.234 / Formal charge: 0
Others

4nwd

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: 2QD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NWD
History
Create componentJan 8, 2014
Initial releaseAug 6, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(O)C(N)CC(C(=O)O)CCC(=O)NC
CACTVS 3.385CNC(=O)CC[CH](C[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CNC(=O)CCC(CC(C(=O)O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CNC(=O)CC[C@H](C[C@@H](C(=O)O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H16N2O5/c1-11-7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6+/m1/s1

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InChIKey

InChI 1.03NIJAFEMYFNBSBE-RITPCOANSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid
OpenEye OEToolkits 1.7.6(2S,4R)-2-azanyl-4-[3-(methylamino)-3-oxidanylidene-propyl]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4nwd:
Crystal structure of the kainate receptor GluK3 ligand-binding domain in complex with the agonist (2S,4R)-4-(3-Methylamino-3-oxopropyl)glutamic acid at 2.6 A resolution

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