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- ChemComp-TIN: 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-METHYL-BIPHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: TIN
NameName: 2-{(5-{[butyl-(2-cyclohexyl-ethyl)-amino]-methyl}-2'-methyl-biphenyl-2-carbonyl)-amino]-4-methylsulfanyl-butyric acid

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Chemical information

Composition
Formula: C32H46N2O3S / Number of atoms: 84 / Formula weight: 538.784 / Formal charge: 0
Others

1n94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TIN / Model coordinates PDB-ID: 1N94
History
Create componentDec 17, 2002
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 10.04O=C(O)C(NC(=O)c2ccc(cc2c1ccccc1C)CN(CCC3CCCCC3)CCCC)CCSC
CACTVS 3.341CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[CH](CCSC)C(O)=O)c(c2)c3ccccc3C
OpenEye OEToolkits 1.5.0CCCCN(CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C(=O)NC(CCSC)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[C@@H](CCSC)C(O)=O)c(c2)c3ccccc3C
OpenEye OEToolkits 1.5.0CCCC[N@@](CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C(=O)N[C@@H](CCSC)C(=O)O

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InChI

InChI 1.03InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/t30-/m0/s1

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InChIKey

InChI 1.03GAQHYZNOMLXSEA-PMERELPUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(5-{[butyl(2-cyclohexylethyl)amino]methyl}-2'-methylbiphenyl-2-yl)carbonyl]-L-methionine
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(butyl-(2-cyclohexylethyl)amino)methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-1n94:
Aryl Tetrahydropyridine Inhbitors of Farnesyltransferase: Glycine, Phenylalanine and Histidine Derivates

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