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- ChemComp-6E2: 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6E2
NameName: 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide
Commentmedication*YM

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Chemical information

Composition
Formula: C23H28N8O4 / Number of atoms: 63 / Formula weight: 480.52 / Formal charge: 0
Others

5g2n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 600 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5g2n
History
Create componentApr 12, 2016
Other modificationApr 13, 2016
Initial releaseApr 20, 2016
Other modificationJun 7, 2016
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem_TPharma / 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

CACTVS 3.385COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5
OpenEye OEToolkits 2.0.5COc1c(ccc2c1N=C(N3C2=NCC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5

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SMILES CANONICAL

CACTVS 3.385COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5
OpenEye OEToolkits 2.0.5COc1c(ccc2c1N=C(N3C2=NCC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)

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InChIKey

InChI 1.03PZBCKZWLPGJMAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5g2n:
X-ray structure of PI3Kinase Gamma in complex with Copanlisib

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