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- ChemComp-FTL: 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-AMINO]-2-NA... -

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Basic information

EntryDatabase: PDB chemical components / ID: FTL
NameName: 4-[(3-cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2-naphthalen-1-yl-benzonitrile

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Chemical information

Composition
Formula: C30H23N5 / Number of atoms: 58 / Formula weight: 453.537 / Formal charge: 0
Others

1nl4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FTL / Model coordinates PDB-ID: 1NL4
History
Create componentJan 7, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 10.04N#Cc5c(c2c1ccccc1ccc2)cc(N(Cc3cccc(C#N)c3)Cc4cncn4C)cc5
CACTVS 3.341Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45
OpenEye OEToolkits 1.5.0Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N

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SMILES CANONICAL

CACTVS 3.341Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45
OpenEye OEToolkits 1.5.0Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N

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InChI

InChI 1.03InChI=1S/C30H23N5/c1-34-21-33-18-27(34)20-35(19-23-7-4-6-22(14-23)16-31)26-13-12-25(17-32)30(15-26)29-11-5-9-24-8-2-3-10-28(24)29/h2-15,18,21H,19-20H2,1H3

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InChIKey

InChI 1.03IQZCODLAPFPVNS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{(3-cyanobenzyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}-2-naphthalen-1-ylbenzonitrile
OpenEye OEToolkits 1.5.04-[(3-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]-2-naphthalen-1-yl-benzonitrile

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PDB entries

Showing all 1 items

PDB-1nl4:
Crystal Structure of Rat Farnesyl Transferase in Complex With A Potent Biphenyl Inhibitor

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