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- ChemComp-AQO: 2-AMINOQUINAZOLIN-4(3H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: AQO
NameName: 2-aminoquinazolin-4(3H)-one

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Chemical information

Composition
Formula: C8H7N3O / Number of atoms: 19 / Formula weight: 161.161 / Formal charge: 0
Others

1s39

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQO / Model coordinates PDB-ID: 1S39
History
Create componentJan 15, 2004
Modify descriptorJun 4, 2011
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 10.04O=C1c2c(N=C(N1)N)cccc2
CACTVS 3.341NC1=Nc2ccccc2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2ccccc2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)

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InChIKey

InChI 1.03SDTFBAXSPXZDKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-aminoquinazolin-4(3H)-one
OpenEye OEToolkits 1.5.02-amino-3H-quinazolin-4-one

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PDB entries

Showing all 3 items

PDB-1s39:
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-aminoquinazolin-4(3H)-one

PDB-5rtn:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509

PDB-5rvo:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509

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