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- ChemComp-ZU9: 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZU9
NameName: 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid

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Chemical information

Composition
Formula: C20H19N3O4 / Number of atoms: 46 / Formula weight: 365.383 / Formal charge: 0
Others

8g44

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZU9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G44
History
Create componentApr 3, 2023
Initial releaseMay 3, 2023
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=C(O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NCc1ccccc1
CACTVS 3.385OC(=O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)CN2C(=Nc3ccccc3C2=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)CN2C(=Nc3ccccc3C2=O)CCC(=O)O

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InChI

InChI 1.06InChI=1S/C20H19N3O4/c24-18(21-12-14-6-2-1-3-7-14)13-23-17(10-11-19(25)26)22-16-9-5-4-8-15(16)20(23)27/h1-9H,10-13H2,(H,21,24)(H,25,26)

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InChIKey

InChI 1.06QZFFZTYIGSWGJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-8g44:
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(benzylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

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