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- ChemComp-3O4: N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]etha... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3O4
NameName: N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide

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Chemical information

Composition
Formula: C22H23N5O2 / Number of atoms: 52 / Formula weight: 389.45 / Formal charge: 0
Others

4bbe

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3O4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BBE
History
Create componentSep 21, 2012
Other modificationSep 25, 2012
Initial releaseNov 16, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / 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=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C
CACTVS 3.385CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C22H23N5O2/c1-16(28)24-18-4-2-17(3-5-18)21-10-11-23-22(26-21)25-19-6-8-20(9-7-19)27-12-14-29-15-13-27/h2-11H,12-15H2,1H3,(H,24,28)(H,23,25,26)

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InChIKey

InChI 1.03RMBHIVQOFNFWFU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]acetamide
OpenEye OEToolkits 1.9.2N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4bbe:
Aminoalkylpyrimidine Inhibitor Complexes with JAK2

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