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

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Basic information

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

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Chemical information

Composition
Formula: C7H8ClN3O4 / Number of atoms: 23 / Formula weight: 233.609 / Formal charge: 0
Others

3rt8

ALA

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: CWD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RT8 / Parent comp.: ALA
History
Create componentMay 4, 2011
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 12.01O=C(O)C(N)CN1C=C(Cl)C(=O)NC1=O
CACTVS 3.370N[CH](CN1C=C(Cl)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.7.2C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C7H8ClN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

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InChIKey

InChI 1.03HEHLSRRDKJVHOM-BYPYZUCNSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-3rt8:
Chlorowillardiine bound to the ligand binding domain of GluA3

PDB-3rtf:
Chlorowillardiine bound to the ligand binding domain of GluA2

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