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- ChemComp-AZ8: pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: AZ8
NameName: pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione / Synonyms: 1,6-didemethyltoxoflavin

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Chemical information

Composition
Formula: C5H3N5O2 / Number of atoms: 15 / Formula weight: 165.11 / Formal charge: 0
Others

5je0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JE0
History
Create componentApr 18, 2016
Initial releaseMay 4, 2016
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / PubChem / Rhea / SureChEMBL / 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 12.01c12c(ncnn1)C(=O)NC(=O)N2
CACTVS 3.385O=C1NC(=O)c2ncnnc2N1
OpenEye OEToolkits 2.0.4c1nc2c(nn1)NC(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=O)c2ncnnc2N1
OpenEye OEToolkits 2.0.4c1nc2c(nn1)NC(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)

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InChIKey

InChI 1.03IDJLTUNWTSUIHO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
OpenEye OEToolkits 2.0.48~{H}-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

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PDB entries

Showing all 2 items

PDB-5je0:
Crystal structure of Burkholderia glumae ToxA with bound S-adenosylhomocysteine (SAH) and 1,6-didemethyltoxoflavin

PDB-5ufm:
Crystal structure of Burkholderia thailandensis 1,6-didemethyltoxoflavin-N1-methyltransferase with bound 1,6-didemethyltoxoflavin and S-adenosylhomocysteine

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