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- ChemComp-MMD: 5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-... -

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Basic information

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

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Chemical information

Composition
Formula: C15H19N7O3S / Number of atoms: 45 / Formula weight: 377.421 / Formal charge: 0
Others

3apc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MMD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3APC
History
Create componentOct 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / 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=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC3)N4CCOCC4)C
CACTVS 3.370C[S](=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4
OpenEye OEToolkits 1.7.0CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(nc3)N)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4
OpenEye OEToolkits 1.7.0CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(nc3)N)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)

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InChIKey

InChI 1.03JEGHXKRHKHPBJD-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3apc:
Crystal structure of human PI3K-gamma in complex with CH5132799

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