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- ChemComp-BWK: [2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]azanium -

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Basic information

EntryDatabase: PDB chemical components / ID: BWK
NameName: [2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]azanium

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Chemical information

Composition
Formula: C4H10N6O / Number of atoms: 21 / Formula weight: 158.162 / Formal charge: 2
Others

6ete

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ETE
History
Create componentOct 27, 2017
Modify formulaOct 27, 2017
Other modificationNov 4, 2017
Modify value orderNov 4, 2017
Initial releaseFeb 20, 2019
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 3.385Cn1nn[nH+]c1CC(=O)N[NH3+]
OpenEye OEToolkits 2.0.6Cn1c([nH+]nn1)CC(=O)N[NH3+]

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SMILES CANONICAL

CACTVS 3.385Cn1nn[nH+]c1CC(=O)N[NH3+]
OpenEye OEToolkits 2.0.6Cn1c([nH+]nn1)CC(=O)N[NH3+]

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InChI

InChI 1.03InChI=1S/C4H8N6O/c1-10-3(7-8-9-10)2-4(11)6-5/h2,5H2,1H3,(H,6,11)/p+2

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InChIKey

InChI 1.03MVCFGOJWEMLOIP-UHFFFAOYSA-P

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]azanium

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PDB entries

Showing all 1 items

PDB-6ete:
Crystal structure of KDM4D with tetrazolhydrazide compound 5

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