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- ChemComp-5U1: 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5U1
NameName: 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

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Chemical information

Composition
Formula: C9H14N5O / Number of atoms: 29 / Formula weight: 208.24 / Formal charge: 1
Others

4uct

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5U1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UCT
History
Create componentDec 4, 2014
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01n1c(OC(C)C)c(c[n+]2nc(N)nc12)C
CACTVS 3.385CC(C)Oc1nc2[nH]c(N)n[n+]2cc1C
OpenEye OEToolkits 1.7.6Cc1c[n+]2c([nH]c(n2)N)nc1OC(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1nc2[nH]c(N)n[n+]2cc1C
OpenEye OEToolkits 1.7.6Cc1c[n+]2c([nH]c(n2)N)nc1OC(C)C

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InChI

InChI 1.03InChI=1S/C9H13N5O/c1-5(2)15-7-6(3)4-14-9(11-7)12-8(10)13-14/h4-5H,1-3H3,(H2,10,13)/p+1

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InChIKey

InChI 1.03FTYINYVODPUDCY-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.012-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
OpenEye OEToolkits 1.7.66-methyl-5-propan-2-yloxy-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-amine

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PDB entries

Showing all 1 items

PDB-4uct:
Fragment bound to H.influenza NAD dependent DNA ligase

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