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- ChemComp-3AW: 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 3AW
NameName: 6-methyl-1,3,5-triazine-2,4-diamine / Synonyms: ACETOGUANAMINE

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Chemical information

Composition
Formula: C4H7N5 / Number of atoms: 16 / Formula weight: 125.132 / Formal charge: 0
Others

2wy9
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3AW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WY9
History
Create componentNov 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(nc(nc1C)N)N
CACTVS 3.352Cc1nc(N)nc(N)n1
OpenEye OEToolkits 1.6.1Cc1nc(nc(n1)N)N

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SMILES CANONICAL

CACTVS 3.352Cc1nc(N)nc(N)n1
OpenEye OEToolkits 1.6.1Cc1nc(nc(n1)N)N

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InChI

InChI 1.03InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)

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InChIKey

InChI 1.03NJYZCEFQAIUHSD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-methyl-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.6.16-methyl-1,3,5-triazine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-2xnz:
xpt-pbuX C74U Riboswitch from B. subtilis bound to acetoguanamine identified by virtual screening

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