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- ChemComp-FMJ: 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: FMJ
NameName: 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C14H12N4O / Number of atoms: 31 / Formula weight: 252.271 / Formal charge: 0
Others

3fmj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FMJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FMJ
History
Create componentDec 31, 2008
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 10.04n1oc(c(c1c2ccccc2)c3nc(ncc3)N)C
CACTVS 3.341Cc1onc(c2ccccc2)c1c3ccnc(N)n3
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2)c3ccnc(n3)N

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SMILES CANONICAL

CACTVS 3.341Cc1onc(c2ccccc2)c1c3ccnc(N)n3
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2)c3ccnc(n3)N

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InChI

InChI 1.03InChI=1S/C14H12N4O/c1-9-12(11-7-8-16-14(15)17-11)13(18-19-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,15,16,17)

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InChIKey

InChI 1.03XWMBSXFOZPVNQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.5.04-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-3fmj:
P38 kinase crystal structure in complex with 4-(5-Methyl-3-phenyl-isoxazol-4-yl)-pyrimidin-2-ylamine

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