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- ChemComp-ZZR: 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZR
NameName: 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium

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Chemical information

Composition
Formula: C3H6N7 / Number of atoms: 16 / Formula weight: 140.127 / Formal charge: 1
Others

2wxs
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZZR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WXS
History
Create componentNov 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n1c(N)n[n+]2c(nnc12)N
CACTVS 3.352Nc1[nH][n+]2c(N)n[nH]c2n1
OpenEye OEToolkits 1.6.1c1([nH][n+]2c(n[nH]c2n1)N)N

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SMILES CANONICAL

CACTVS 3.352Nc1[nH][n+]2c(N)n[nH]c2n1
OpenEye OEToolkits 1.6.1c1([nH][n+]2c(n[nH]c2n1)N)N

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InChI

InChI 1.03InChI=1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H5,4,5,6,7,8,9)/p+1

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InChIKey

InChI 1.03JFMHNXXJHXPFLE-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.043,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
OpenEye OEToolkits 1.6.11,5-dihydro-[1,2,4]triazolo[5,4-e][1,2,4]triazol-4-ium-3,6-diamine

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PDB entries

Showing all 1 items

PDB-2xnw:
XPT-PBUX C74U RIBOSWITCH FROM B. SUBTILIS BOUND TO A TRIAZOLO- TRIAZOLE-DIAMINE LIGAND IDENTIFIED BY VIRTUAL SCREENING

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