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- ChemComp-6T6: (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-im... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6T6
NameName: (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine

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Chemical information

Composition
Formula: C21H20N4 / Number of atoms: 45 / Formula weight: 328.41 / Formal charge: 0
Others

4b1e

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6T6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B1E
History
Create componentJul 10, 2012
Initial releaseOct 5, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01n4cccc(c1cc(ccc1)C2(NC(=C(N)N2)c3ccccc3)C)c4
CACTVS 3.385C[C]1(NC(=C(N1)c2ccccc2)N)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.9.2CC1(NC(=C(N1)N)c2ccccc2)c3cccc(c3)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(NC(=C(N1)c2ccccc2)N)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.9.2C[C@]1(NC(=C(N1)N)c2ccccc2)c3cccc(c3)c4cccnc4

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InChI

InChI 1.03InChI=1S/C21H20N4/c1-21(24-19(20(22)25-21)15-7-3-2-4-8-15)18-11-5-9-16(13-18)17-10-6-12-23-14-17/h2-14,24-25H,22H2,1H3/t21-/m1/s1

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InChIKey

InChI 1.03BLSGQDNQCUBPGO-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-methyl-5-phenyl-2-[3-(pyridin-3-yl)phenyl]-2,3-dihydro-1H-imidazol-4-amine
OpenEye OEToolkits 1.9.2(2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-1,3-dihydroimidazol-4-amine

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PDB entries

Showing all 1 items

PDB-4b1e:
New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain

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