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- ChemComp-AQ1: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: AQ1
NameName: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C13H14FN3O / Number of atoms: 32 / Formula weight: 247.268 / Formal charge: 0
Others

5wi0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WI0
History
Create componentJul 20, 2017
Initial releaseJan 10, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01N2=C(Nc1c(F)cccc1)NC(C=C2CCC)=O
CACTVS 3.385CCCC1=CC(=O)NC(=N1)Nc2ccccc2F
OpenEye OEToolkits 2.0.6CCCC1=CC(=O)NC(=N1)Nc2ccccc2F

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SMILES CANONICAL

CACTVS 3.385CCCC1=CC(=O)NC(=N1)Nc2ccccc2F
OpenEye OEToolkits 2.0.6CCCC1=CC(=O)NC(=N1)Nc2ccccc2F

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InChI

InChI 1.03InChI=1S/C13H14FN3O/c1-2-5-9-8-12(18)17-13(15-9)16-11-7-4-3-6-10(11)14/h3-4,6-8H,2,5H2,1H3,(H2,15,16,17,18)

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InChIKey

InChI 1.03PKDFHRREPYQILX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.62-[(2-fluorophenyl)amino]-4-propyl-1~{H}-pyrimidin-6-one

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PDB entries

Showing all 1 items

PDB-5wi0:
Crystal structure of human NAMPT with fragment 2: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one

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