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- ChemComp-9ZV: 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZV
NameName: 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid

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Chemical information

Composition
Formula: C20H16N4O3 / Number of atoms: 43 / Formula weight: 360.366 / Formal charge: 0
Others

5wbn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ZV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WBN
History
Create componentJun 30, 2017
Initial releaseAug 2, 2017
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 12.01C(c1ccccc1)C3=NN4C(CCC(=O)O)=Nc2ccccc2C4=NC3=O
CACTVS 3.385OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=NC2=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=NC2=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H16N4O3/c25-18(26)11-10-17-21-15-9-5-4-8-14(15)19-22-20(27)16(23-24(17)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,26)

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InChIKey

InChI 1.03RRZGYLKTEQRDCA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
OpenEye OEToolkits 2.0.63-[2-oxidanylidene-3-(phenylmethyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5wbn:
Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain

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