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- ChemComp-5EA: 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORP... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5EA
NameName: 5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine

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Chemical information

Composition
Formula: C20H19F3IN5O2 / Number of atoms: 50 / Formula weight: 545.297 / Formal charge: 0
Others

1s9i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5EA / Model coordinates PDB-ID: 1S9I
History
Create componentFeb 10, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 10.04Ic1ccc(c(F)c1)Nc2c(F)c(F)ccc2c3nnc(o3)NCCN4CCOCC4
CACTVS 3.341Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN4CCOCC4

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN4CCOCC4

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InChI

InChI 1.03InChI=1S/C20H19F3IN5O2/c21-14-3-2-13(18(17(14)23)26-16-4-1-12(24)11-15(16)22)19-27-28-20(31-19)25-5-6-29-7-9-30-10-8-29/h1-4,11,26H,5-10H2,(H,25,28)

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InChIKey

InChI 1.03LZZYEMSEMRUPIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits 1.5.05-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]phenyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine

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PDB entries

Showing all 1 items

PDB-1s9i:
X-ray structure of the human mitogen-activated protein kinase kinase 2 (MEK2)in a complex with ligand and MgATP

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