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- ChemComp-FTH: 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONY... -

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Basic information

EntryDatabase: PDB chemical components / ID: FTH
NameName: 1-[2-(4-cyano-benzylamino)-3-(3-methyl-3H-imidazol-4-yl)-propionyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile

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Chemical information

Composition
Formula: C31H28N6O / Number of atoms: 66 / Formula weight: 500.594 / Formal charge: 0
Others

1n95

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FTH / Model coordinates PDB-ID: 1N95
History
Create componentDec 13, 2002
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#CC5=C(c2c1ccccc1ccc2)CN(C(=O)C(NCc3ccc(C#N)cc3)Cc4cncn4C)CC5
CACTVS 3.341Cn1cncc1C[CH](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N
OpenEye OEToolkits 1.5.0Cn1cncc1CC(C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N

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SMILES CANONICAL

CACTVS 3.341Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N
OpenEye OEToolkits 1.5.0Cn1cncc1C[C@@H](C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N

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InChI

InChI 1.03InChI=1S/C31H28N6O/c1-36-21-34-19-26(36)15-30(35-18-23-11-9-22(16-32)10-12-23)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,19,21,30,35H,13-15,18,20H2,1H3/t30-/m0/s1

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InChIKey

InChI 1.03ADDOXKIOPBTSEG-PMERELPUSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[N-(4-cyanobenzyl)-3-methyl-L-histidyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile
OpenEye OEToolkits 1.5.01-[(2S)-2-[(4-cyanophenyl)methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile

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PDB entries

Showing all 1 items

PDB-1n95:
Aryl Tetrahydrophyridine Inhbitors of Farnesyltranferase: Glycine, Phenylalanine and Histidine Derivatives

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