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- ChemComp-LUG: N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LUG
NameName: N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine

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Chemical information

Composition
Formula: C16H13F3IN5O / Number of atoms: 39 / Formula weight: 475.207 / Formal charge: 0
Others

3eqb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EQB
History
Create componentOct 1, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)Nc3c(F)c(F)ccc3c2nnc(o2)NCCN
CACTVS 3.341NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN

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SMILES CANONICAL

CACTVS 3.341NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN

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InChI

InChI 1.03InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)

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InChIKey

InChI 1.03FPDWDLAITHFTTP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
OpenEye OEToolkits 1.5.0N-[5-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-3eqb:
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP

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