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- ChemComp-VWN: 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: VWN
NameName: 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C17H19N5O2 / Number of atoms: 43 / Formula weight: 325.365 / Formal charge: 0
Others

4ajw

Type: non-polymer / PDB classification: HETAIN / Three letter code: VWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AJW
History
Create componentFeb 20, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C1C=C(N=C(N1)Cc3nc2ccccc2n3C)N4CCOCC4
CACTVS 3.385Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc14
OpenEye OEToolkits 1.9.2Cn1c2ccccc2nc1CC3=NC(=CC(=O)N3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc14
OpenEye OEToolkits 1.9.2Cn1c2ccccc2nc1CC3=NC(=CC(=O)N3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C17H19N5O2/c1-21-13-5-3-2-4-12(13)18-15(21)10-14-19-16(11-17(23)20-14)22-6-8-24-9-7-22/h2-5,11H,6-10H2,1H3,(H,19,20,23)

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InChIKey

InChI 1.03XLESLWHDVUIEMT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.22-[(1-methylbenzimidazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one

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PDB entries

Showing all 1 items

PDB-4ajw:
Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective PI3KBeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers

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