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- ChemComp-ZU6: 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZU6
NameName: 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid

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Chemical information

Composition
Formula: C14H15N3O4 / Number of atoms: 36 / Formula weight: 289.287 / Formal charge: 0
Others

8g43

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZU6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G43
History
Create componentApr 3, 2023
Initial releaseMay 3, 2023
External linksUniChem / ChemSpider / PubChem / 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=C(O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NC
CACTVS 3.385CNC(=O)CN1C(=O)c2ccccc2N=C1CCC(O)=O
OpenEye OEToolkits 2.0.7CNC(=O)CN1C(=Nc2ccccc2C1=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CN1C(=O)c2ccccc2N=C1CCC(O)=O
OpenEye OEToolkits 2.0.7CNC(=O)CN1C(=Nc2ccccc2C1=O)CCC(=O)O

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InChI

InChI 1.06InChI=1S/C14H15N3O4/c1-15-12(18)8-17-11(6-7-13(19)20)16-10-5-3-2-4-9(10)14(17)21/h2-5H,6-8H2,1H3,(H,15,18)(H,19,20)

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InChIKey

InChI 1.06DEMTVGMQPPAESO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
OpenEye OEToolkits 2.0.73-[3-[2-(methylamino)-2-oxidanylidene-ethyl]-4-oxidanylidene-quinazolin-2-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-8g43:
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(methylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

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