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- ChemComp-J82: 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: J82
NameName: 2-[2-(2-methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-6-morpholin-4-yl-3H-pyrimidin-4-one

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Chemical information

Composition
Formula: C19H22N4O3 / Number of atoms: 48 / Formula weight: 354.403 / Formal charge: 0
Others

4bfr

Type: non-polymer / PDB classification: HETAIN / Three letter code: J82 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BFR
History
Create componentMar 22, 2013
Initial releaseJan 15, 2014
Modify descriptorSep 5, 2014
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 12.01O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4
CACTVS 3.385C[CH]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
OpenEye OEToolkits 1.9.2CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
OpenEye OEToolkits 1.9.2C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1

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InChIKey

InChI 1.03UAXHPOBBKRWJGA-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{2-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.22-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxidanylidene-ethyl]-4-morpholin-4-yl-1H-pyrimidin-6-one

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PDB entries

Showing all 2 items

PDB-4bfr:
Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers

PDB-4v0i:
Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta

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