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- ChemComp-MMY: 5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[2,3-d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: MMY
NameName: 5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine

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Chemical information

Composition
Formula: C19H20N8O / Number of atoms: 48 / Formula weight: 376.415 / Formal charge: 0
Others

3apd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MMY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3APD
History
Create componentOct 29, 2010
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 12.01n1c4c(c(nc1N2CCOCC2)c3cnc(nc3)N)CCN4c5cccnc5
CACTVS 3.370Nc1ncc(cn1)c2nc(nc3N(CCc23)c4cccnc4)N5CCOCC5
OpenEye OEToolkits 1.7.0c1cc(cnc1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.370Nc1ncc(cn1)c2nc(nc3N(CCc23)c4cccnc4)N5CCOCC5
OpenEye OEToolkits 1.7.0c1cc(cnc1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C19H20N8O/c20-18-22-10-13(11-23-18)16-15-3-5-27(14-2-1-4-21-12-14)17(15)25-19(24-16)26-6-8-28-9-7-26/h1-2,4,10-12H,3,5-9H2,(H2,20,22,23)

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InChIKey

InChI 1.03WZVLQVVHYKFKAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[2-(morpholin-4-yl)-7-(pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.7.05-(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-3apd:
Crystal structure of human PI3K-gamma in complex with CH5108134

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