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- ChemComp-5QT: 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5QT
NameName: 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate

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Chemical information

Composition
Formula: C10H16N4O3S / Number of atoms: 34 / Formula weight: 272.324 / Formal charge: 0
Others

5ep3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5QT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EP3
History
Create componentNov 11, 2015
Initial releaseApr 20, 2016
Other modificationJun 27, 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

CACTVS 3.385CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S
OpenEye OEToolkits 2.0.4CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S
OpenEye OEToolkits 2.0.4CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S

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InChI

InChI 1.03InChI=1S/C10H16N4O3S/c1-10(2,3)5-17-6(15)4-11-7-8(18)12-9(16)14-13-7/h4-5H2,1-3H3,(H,11,13)(H2,12,14,16,18)

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InChIKey

InChI 1.03REFYLRHEWINELP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5ep3:
Quorum-Sensing Signal Integrator LuxO - Catalytic Domain Bound to CV-133 Inhibitor

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