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- ChemComp-6RT: 2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RT
NameName: 2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine

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Chemical information

Composition
Formula: C17H16N6 / Number of atoms: 39 / Formula weight: 304.349 / Formal charge: 0
Others

5kde

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KDE
History
Create componentJun 8, 2016
Initial releaseSep 28, 2016
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 3.385C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5
OpenEye OEToolkits 2.0.5c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5

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SMILES CANONICAL

CACTVS 3.385C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5
OpenEye OEToolkits 2.0.5c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5

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InChI

InChI 1.03InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2

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InChIKey

InChI 1.03DAZONCQAIYYVKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine

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PDB entries

Showing all 1 items

PDB-5kde:
Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 1 and inorganic pyrophosphate

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