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- ChemComp-HQD: 3-HYDROXY-2-METHYLQUINOLIN-4(1H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: HQD
NameName: 3-hydroxy-2-methylquinolin-4(1H)-one

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Chemical information

Composition
Formula: C10H9NO2 / Number of atoms: 22 / Formula weight: 175.184 / Formal charge: 0
Others

2wj4

Type: non-polymer / PDB classification: HETAIN / Three letter code: HQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WJ4
History
Create componentMay 20, 2009
Modify aromatic flagJun 4, 2011
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=C2c1c(cccc1)NC(=C2O)C
CACTVS 3.352CC1=C(O)C(=O)c2ccccc2N1
OpenEye OEToolkits 1.6.1CC1=C(C(=O)c2ccccc2N1)O

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SMILES CANONICAL

CACTVS 3.352CC1=C(O)C(=O)c2ccccc2N1
OpenEye OEToolkits 1.6.1CC1=C(C(=O)c2ccccc2N1)O

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InChI

InChI 1.03InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)

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InChIKey

InChI 1.03FSCXZVPPDJYLDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-hydroxy-2-methylquinolin-4(1H)-one
OpenEye OEToolkits 1.6.13-hydroxy-2-methyl-1H-quinolin-4-one

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PDB entries

Showing all 3 items

PDB-2wj4:
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) FROM ARTHROBACTER NITROGUAJACOLICUS RU61A ANAEROBICALLY COMPLEXED WITH ITS NATURAL SUBSTRATE 1-H-3-HYDROXY-4-OXOQUINALDINE

PDB-4cfs:
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) CATALYTICALLY INACTIVE H251A VARIANT COMPLEXED WITH ITS NATURAL SUBSTRATE 1-H-3-HYDROXY-4- OXOQUINALDINE

PDB-5rva:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016343276

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