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- ChemComp-A91: 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: A91
NameName: 3-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1,3-oxazol-2(3H)-one

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Chemical information

Composition
Formula: C17H15N5O2 / Number of atoms: 39 / Formula weight: 321.333 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: A91 / Ideal coordinates details: Corina
History
Create componentJul 5, 2007
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=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N
CACTVS 3.341Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O

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SMILES CANONICAL

CACTVS 3.341Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O

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InChI

InChI 1.03InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)

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InChIKey

InChI 1.03ZUJWSOPIDUWELP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1,3-oxazol-2(3H)-one
OpenEye OEToolkits 1.5.03-[[2-[2-(2-amino-6-methyl-pyrimidin-4-yl)ethynyl]phenyl]methylamino]-1,3-oxazol-2-one

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PDB entries

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PDB-2qg2:
HSP90 complexed with A917985

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