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- ChemComp-AOO: N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: AOO
NameName: N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
Synonyms: Atraton

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Chemical information

Composition
Formula: C9H17N5O / Number of atoms: 32 / Formula weight: 211.264 / Formal charge: 0
Others

3lsc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AOO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LSC
History
Create componentMar 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 12.01O(c1nc(nc(n1)NC(C)C)NCC)C
CACTVS 3.370CCNc1nc(NC(C)C)nc(OC)n1
OpenEye OEToolkits 1.7.0CCNc1nc(nc(n1)OC)NC(C)C

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SMILES CANONICAL

CACTVS 3.370CCNc1nc(NC(C)C)nc(OC)n1
OpenEye OEToolkits 1.7.0CCNc1nc(nc(n1)OC)NC(C)C

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InChI

InChI 1.03InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

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InChIKey

InChI 1.03PXWUKZGIHQRDHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-ethyl-6-methoxy-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.7.0N4-ethyl-6-methoxy-N2-propan-2-yl-1,3,5-triazine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-3lsc:
Crystal structure of the mutant E241Q of atrazine chlorohydrolase TrzN from Arthrobacter aurescens TC1 complexed with zinc and atraton

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