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- ChemComp-VFH: 2-methyl-quinolin-4(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: VFH
NameName: 2-methyl-quinolin-4(1H)-one

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Chemical information

Composition
Formula: C10H9NO / Number of atoms: 21 / Formula weight: 159.185 / Formal charge: 0
Others

7ojm

Type: non-polymer / PDB classification: HETAIN / Three letter code: VFH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OJM
History
Create componentMay 17, 2021
Initial releaseJun 1, 2022
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

CACTVS 3.385CC1=CC(=O)c2ccccc2N1
OpenEye OEToolkits 2.0.7CC1=CC(=O)c2ccccc2N1

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SMILES CANONICAL

CACTVS 3.385CC1=CC(=O)c2ccccc2N1
OpenEye OEToolkits 2.0.7CC1=CC(=O)c2ccccc2N1

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InChI

InChI 1.03InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)

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InChIKey

InChI 1.03NWINIEGDLHHNLH-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-7ojm:
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) CATALYTICALLY INACTIVE H251A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER NORMOXIC CONDITIONS

PDB-7okz:
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) CATALYTICALLY INACTIVE H251A VARIANT COMPLEXED WITH 2-METHYL- QUINOLIN-4(1H)-ONE UNDER HYPEROXIC CONDITIONS

PDB-8oro:
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER HYPEROXYC CONDITIONS

PDB-8oxn:
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER NORMOXYC CONDITIONS

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