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- ChemComp-ED2: N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: ED2
NameName: N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide

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Chemical information

Composition
Formula: C25H27N7O2S / Number of atoms: 62 / Formula weight: 489.593 / Formal charge: 0
Others

3e32

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ED2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E32
History
Create componentAug 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04O=S(=O)(c1ncn(c1)C)N(Cc2ccccc2)CCN(c3ccc(C#N)cc3)Cc4cncn4C
CACTVS 3.341Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
OpenEye OEToolkits 1.5.0Cn1cc(nc1)S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.341Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
OpenEye OEToolkits 1.5.0Cn1cc(nc1)S(=O)(=O)[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3

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InChIKey

InChI 1.03IDHGAQOVWWBGFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
OpenEye OEToolkits 1.5.0N-[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl]-1-methyl-N-(phenylmethyl)imidazole-4-sulfonamide

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PDB entries

Showing all 2 items

PDB-3e32:
Protein farnesyltransferase complexed with FPP and ethylenediamine scaffold inhibitor 2

PDB-3q7f:
Cryptococcus neoformans protein farnesyltransferase in complex with FPP and ethylenediamine inhibitor 1

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