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- ChemComp-I39: [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophen... -

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Basic information

EntryDatabase: PDB chemical components / ID: I39
NameName: [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone

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Chemical information

Composition
Formula: C19H14F2N2O2 / Number of atoms: 39 / Formula weight: 340.323 / Formal charge: 0
Others

3hrb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I39 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HRB
History
Create componentJun 11, 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 10.04Fc1ccc(c(F)c1)C(=O)c3cc[n+]([O-])c(c2c(cccc2)C)c3N
CACTVS 3.341Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=O)c3ccc(F)cc3F
OpenEye OEToolkits 1.5.0Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc3F)F)N

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SMILES CANONICAL

CACTVS 3.341Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=O)c3ccc(F)cc3F
OpenEye OEToolkits 1.5.0Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc3F)F)N

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InChI

InChI 1.03InChI=1S/C19H14F2N2O2/c1-11-4-2-3-5-13(11)18-17(22)15(8-9-23(18)25)19(24)14-7-6-12(20)10-16(14)21/h2-10H,22H2,1H3

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InChIKey

InChI 1.03LTGBWAXSDFOJNJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone
OpenEye OEToolkits 1.5.0[3-amino-2-(2-methylphenyl)-1-oxido-pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

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PDB entries

Showing all 1 items

PDB-3hrb:
p38 kinase Crystal structure in complex with small molecule inhibitor

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