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- ChemComp-3MN: 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3MN
NameName: 3-({3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-(1-naphthyl)-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile

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Chemical information

Composition
Formula: C28H25N5O2 / Number of atoms: 60 / Formula weight: 463.53 / Formal charge: 0
Others

2f0y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3MN / Model coordinates PDB-ID: 2F0Y
History
Create componentNov 30, 2005
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 10.04N#Cc1cc(ccc1)CN4C(=O)N(C(=O)C4(c3c2ccccc2ccc3)C)CCCn5ccnc5
CACTVS 3.341C[C]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45
OpenEye OEToolkits 1.5.0CC1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5

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SMILES CANONICAL

CACTVS 3.341C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45
OpenEye OEToolkits 1.5.0C[C@]1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5

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InChI

InChI 1.03InChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3/t28-/m1/s1

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InChIKey

InChI 1.03QRBLNORQTYKILD-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile
OpenEye OEToolkits 1.5.03-[[(5R)-3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxo-imidazolidin-1-yl]methyl]benzonitrile

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PDB entries

Showing all 1 items

PDB-2f0y:
Crystal Structure Of Human Protein Farnesyltransferase Complexed With Farnesyl Diphosphate and hydantoin derivative

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