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- ChemComp-6TG: (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TG
NameName: (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine

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Chemical information

Composition
Formula: C23H23N5O / Number of atoms: 52 / Formula weight: 385.462 / Formal charge: 0
Others

4b1d

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6TG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B1D
History
Create componentJul 10, 2012
Initial releaseOct 5, 2012
Modify descriptorSep 5, 2014
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 12.01N1=C(C(=NC1(c2cc(c(OC)c(c2)C)C)c4cccc(c3cncnc3)c4)N)C
CACTVS 3.385COc1c(C)cc(cc1C)[C]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OC)C)C2(N=C(C(=N2)N)C)c3cccc(c3)c4cncnc4

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SMILES CANONICAL

CACTVS 3.385COc1c(C)cc(cc1C)[C@]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OC)C)[C@]2(N=C(C(=N2)N)C)c3cccc(c3)c4cncnc4

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InChI

InChI 1.03InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1

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InChIKey

InChI 1.03PZSMDBYYYKPYFV-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-[3-(pyrimidin-5-yl)phenyl]-2H-imidazol-4-amine
OpenEye OEToolkits 1.9.2(2S)-2-(4-methoxy-3,5-dimethyl-phenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)imidazol-4-amine

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PDB entries

Showing all 1 items

PDB-4b1d:
New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain

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