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- ChemComp-ED4: tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: ED4
NameName: tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate

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Chemical information

Composition
Formula: C29H40N8O4S / Number of atoms: 82 / Formula weight: 596.744 / Formal charge: 0
Others

3e30

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ED4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E30
History
Create componentAug 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(CC2CCN(C(=O)OC(C)(C)C)CC2)CCN(c3ccc(C#N)cc3)Cc4cncn4C
CACTVS 3.341Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C

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SMILES CANONICAL

CACTVS 3.341Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C

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InChI

InChI 1.03InChI=1S/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3

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InChIKey

InChI 1.03NYTPJJDEMIZHPE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
OpenEye OEToolkits 1.5.0tert-butyl 4-[[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-(1-methylimidazol-4-yl)sulfonyl-amino]methyl]piperidine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-3e30:
Protein farnesyltransferase complexed with FPP and ethylene diamine inhibitor 4

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