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- ChemComp-2YL: 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 2YL
NameName: 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one

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Chemical information

Composition
Formula: C9H8N4O / Number of atoms: 22 / Formula weight: 188.186 / Formal charge: 0
Others

4q4m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q4M
History
Create componentApr 17, 2014
Modify nameApr 24, 2014
Initial releaseJun 10, 2015
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=C1N=C(N=C(N)N1)c2ccccc2
CACTVS 3.385NC1=NC(=NC(=O)N1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=NC(=O)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=NC(=O)N1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=NC(=O)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)

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InChIKey

InChI 1.03ZBKCUYOBOGCDKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-amino-4-phenyl-1,3,5-triazin-2(1H)-one
OpenEye OEToolkits 1.7.66-azanyl-4-phenyl-1H-1,3,5-triazin-2-one

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PDB entries

Showing all 1 items

PDB-4q4m:
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-4-phenyl-1,2-dihydro-1,3,5-triazin-2-one

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