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- ChemComp-4JQ: 6-amino-2H-chromen-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 4JQ
NameName: 6-amino-2H-chromen-2-one

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Chemical information

Composition
Formula: C9H7NO2 / Number of atoms: 19 / Formula weight: 161.157 / Formal charge: 0
Others

4yrq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YRQ
History
Create componentMar 23, 2015
Initial releaseAug 12, 2015
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 12.01c1c(cc2c(c1)OC(C=C2)=O)N
CACTVS 3.385Nc1ccc2OC(=O)C=Cc2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1N)C=CC(=O)O2

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2OC(=O)C=Cc2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1N)C=CC(=O)O2

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InChI

InChI 1.03InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2

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InChIKey

InChI 1.03ZOJAINJCZSVZGW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-amino-2H-chromen-2-one
OpenEye OEToolkits 1.9.26-azanylchromen-2-one

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PDB entries

Showing all 4 items

PDB-4yrq:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 6-amino-2H-chromen-2-one (Chem 744)

PDB-5rvj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001612349

PDB-7hj5:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000001612349

PDB-7hrw:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z56754502

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