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- ChemComp-6T5: 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 6T5
NameName: 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one

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Chemical information

Composition
Formula: C13H16N4O / Number of atoms: 34 / Formula weight: 244.292 / Formal charge: 0
Others

5kh9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6T5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KH9
History
Create componentJun 17, 2016
Initial releaseJul 27, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1
OpenEye OEToolkits 2.0.5CC1=NNC(=O)N=C1Nc2ccc(cc2)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1
OpenEye OEToolkits 2.0.5CC1=NNC(=O)N=C1Nc2ccc(cc2)C(C)C

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InChI

InChI 1.03InChI=1S/C13H16N4O/c1-8(2)10-4-6-11(7-5-10)14-12-9(3)16-17-13(18)15-12/h4-8H,1-3H3,(H2,14,15,17,18)

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InChIKey

InChI 1.03SRUWPAISQUBIOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.56-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one

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PDB entries

Showing all 2 items

PDB-5kh9:
Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain

PDB-5r9t:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha

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