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- ChemComp-13K: N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13K
NameName: N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine

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Chemical information

Composition
Formula: C20H23N7O3 / Number of atoms: 53 / Formula weight: 409.442 / Formal charge: 0
Others

3til
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TIL
History
Create componentSep 6, 2011
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01n2c(Nc1ccc(OC)c(OC)c1)cc(nc2N3CCOCC3)c4cnc(nc4)N
CACTVS 3.370COc1ccc(Nc2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4)cc1OC
OpenEye OEToolkits 1.7.2COc1ccc(cc1OC)Nc2cc(nc(n2)N3CCOCC3)c4cnc(nc4)N

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SMILES CANONICAL

CACTVS 3.370COc1ccc(Nc2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4)cc1OC
OpenEye OEToolkits 1.7.2COc1ccc(cc1OC)Nc2cc(nc(n2)N3CCOCC3)c4cnc(nc4)N

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InChI

InChI 1.03InChI=1S/C20H23N7O3/c1-28-16-4-3-14(9-17(16)29-2)24-18-10-15(13-11-22-19(21)23-12-13)25-20(26-18)27-5-7-30-8-6-27/h3-4,9-12H,5-8H2,1-2H3,(H2,21,22,23)(H,24,25,26)

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InChIKey

InChI 1.03AAKJGXGPYVKGQA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine
OpenEye OEToolkits 1.7.26-(2-azanylpyrimidin-5-yl)-N-(3,4-dimethoxyphenyl)-2-morpholin-4-yl-pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3tjp:
Crystal Structure of PI3K gamma with N6-(3,4-dimethoxyphenyl)-2-morpholino-[4,5'-bipyrimidine]-2',6-diamine

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