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- ChemComp-5LE: (2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propano... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LE
NameName: (2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid

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Chemical information

Composition
Formula: C8H15N5O2 / Number of atoms: 30 / Formula weight: 213.237 / Formal charge: 0
Others

5e0h

Type: peptide linking / PDB classification: ATOMP / Three letter code: 5LE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E0H
History
Create componentOct 20, 2015
Other modificationOct 20, 2015
Initial releaseMay 4, 2016
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

CACTVS 3.385NCCCn1cc(C[CH](N)C(O)=O)nn1
OpenEye OEToolkits 2.0.4c1c(nnn1CCCN)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385NCCCn1cc(C[C@H](N)C(O)=O)nn1
OpenEye OEToolkits 2.0.4c1c(nnn1CCCN)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C8H15N5O2/c9-2-1-3-13-5-6(11-12-13)4-7(10)8(14)15/h5,7H,1-4,9-10H2,(H,14,15)/t7-/m0/s1

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InChIKey

InChI 1.03KITLWZLAKBJSKP-ZETCQYMHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid

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PDB entries

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