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- ChemComp-NWD: 3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: NWD
NameName: 3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
Synonyms: nitrowillardiine

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Chemical information

Composition
Formula: C7H8N4O6 / Number of atoms: 25 / Formula weight: 244.162 / Formal charge: 0
Others

3rtw

ALA

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: NWD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RTW / Parent comp.: ALA
History
Create componentMay 5, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)CN1C=C(C(=O)NC1=O)[N+]([O-])=O
CACTVS 3.370N[CH](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.2C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.2C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1

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InChIKey

InChI 1.03IEBVITXSHAFLJR-VKHMYHEASA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
OpenEye OEToolkits 1.7.2(2S)-2-azanyl-3-[5-nitro-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoic acid

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PDB entries

Showing all 6 items

PDB-11wa:
GluA2-STZ desensitized state with partial agonist NOW at 25 degrees C (full-length composite)

PDB-11wb:
GluA2-STZ open state with partial agonist NOW at 25 degrees C (full-length composite)

PDB-11wc:
GluA2-STZ pre-active state with partial agonist NOW at 25 degrees C (full-length composite)

PDB-3rtw:
Nitrowillardiine bound to the ligand binding domain of GluA2

PDB-4q30:
Nitrowillardiine bound to the ligand binding domain of GluA2 at pH 3.5

PDB-4u4f:
Structure of GluA2* in complex with partial agonist (S)-5-Nitrowillardiine

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