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- ChemComp-P2B: 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: P2B
NameName: 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol

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Chemical information

Composition
Formula: C19H19N5O2 / Number of atoms: 45 / Formula weight: 349.386 / Formal charge: 0
Others

3p2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P2B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P2B
History
Create componentOct 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n2c(Nc1cccnc1)cc(nc2N3CCOCC3)c4cccc(O)c4
CACTVS 3.370Oc1cccc(c1)c2cc(Nc3cccnc3)nc(n2)N4CCOCC4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)c2cc(nc(n2)N3CCOCC3)Nc4cccnc4

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SMILES CANONICAL

CACTVS 3.370Oc1cccc(c1)c2cc(Nc3cccnc3)nc(n2)N4CCOCC4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)c2cc(nc(n2)N3CCOCC3)Nc4cccnc4

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InChI

InChI 1.03InChI=1S/C19H19N5O2/c25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24/h1-6,11-13,25H,7-10H2,(H,21,22,23)

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InChIKey

InChI 1.03VPAXYWZGMCIWNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-(morpholin-4-yl)-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
OpenEye OEToolkits 1.7.03-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol

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PDB entries

Showing all 1 items

PDB-3p2b:
Crystal Structure of PI3K gamma with 3-(2-morpholino-6-(pyridin-3-ylamino)pyrimidin-4-yl)phenol

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